LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.29546 -388.29546 2977.6424 13.344301 13.344301 8906.2387 -388.29546 0 100 -389.22135 -389.22135 -276.16412 -484.46399 -484.45049 140.42211 -389.22135 0 200 -389.26489 -389.26489 -3.2369107 36.276374 14.476781 -60.463887 -389.26489 0 300 -389.27139 -389.27139 15.60251 4.0046027 16.996648 25.806279 -389.27139 0 400 -389.27178 -389.27178 3.9900897 1.3976159 11.352562 -0.77990895 -389.27178 0 500 -389.2718 -389.2718 -1.8974235 -2.0701807 -6.5331558 2.9110659 -389.2718 0 600 -389.27181 -389.27181 0.2926829 -0.49155424 0.62857545 0.74102748 -389.27181 0 700 -389.27181 -389.27181 -0.037444772 0.15903271 -0.075803147 -0.19556388 -389.27181 0 800 -389.27181 -389.27181 -0.011880113 -0.16610234 -0.055589111 0.18605111 -389.27181 0 859 -389.27181 -389.27181 0.025323421 0.042800784 -0.014734807 0.047904286 -389.27181 0 Loop time of 1.54838 on 1 procs for 859 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.29545911 -389.271809131 -389.271809131 Force two-norm initial, final = 11.5079 0.000107047 Force max component initial, final = 10.5675 5.67841e-05 Final line search alpha, max atom move = 1 5.67841e-05 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.022 | 1.022 | 1.022 | 0.0 | 66.00 Neigh | 0.34861 | 0.34861 | 0.34861 | 0.0 | 22.51 Comm | 0.031322 | 0.031322 | 0.031322 | 0.0 | 2.02 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1463 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 374 Dangerous builds = 270 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859 -389.01118 -389.01118 -1763.075 -1470.4088 -1447.1926 -2371.6235 -389.01118 0 900 -389.57797 -389.57797 206.49246 281.43988 205.07739 132.96011 -389.57797 0 1000 -389.64078 -389.64078 -22.504061 -30.257765 -56.061989 18.80757 -389.64078 0 1100 -389.6542 -389.6542 11.084148 -14.170264 44.528879 2.8938284 -389.6542 0 1200 -389.65679 -389.65679 -65.064563 -98.130285 -56.745671 -40.317733 -389.65679 0 1300 -389.65794 -389.65794 -23.76682 -13.64159 -20.529525 -37.129346 -389.65794 0 1400 -389.65801 -389.65801 0.29741537 0.3032755 0.40479898 0.18417164 -389.65801 0 1500 -389.65801 -389.65801 0.2743754 0.20736942 0.18259508 0.43316169 -389.65801 0 1600 -389.65801 -389.65801 -0.10342278 -0.16443293 -0.078475477 -0.067359931 -389.65801 0 1700 -389.65801 -389.65801 -0.05070081 -0.11459032 -0.055434875 0.017922766 -389.65801 0 1800 -389.65801 -389.65801 -0.27869625 -0.4968037 -0.54673987 0.20745484 -389.65801 0 1900 -389.65801 -389.65801 -0.22882404 -0.1486746 -0.14237741 -0.39542011 -389.65801 0 2000 -389.65801 -389.65801 0.015597571 -0.018473137 -0.0026968789 0.067962729 -389.65801 0 2100 -389.65801 -389.65801 -0.039958509 -0.032582331 -0.036833198 -0.050459998 -389.65801 0 2200 -389.65801 -389.65801 -0.040872769 -0.029467684 -0.011792278 -0.081358344 -389.65801 0 2300 -389.65801 -389.65801 -0.00017788043 -0.00031534426 -8.558756e-05 -0.00013270947 -389.65801 0 2310 -389.65801 -389.65801 -0.0079640243 -0.0081259229 -0.014010886 -0.0017552643 -389.65801 0 Loop time of 1.90264 on 1 procs for 1451 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011182725 -389.658011662 -389.658011662 Force two-norm initial, final = 3.8745 1.96942e-05 Force max component initial, final = 2.83077 1.66299e-05 Final line search alpha, max atom move = 1 1.66299e-05 Iterations, force evaluations = 1451 2901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4412 | 1.4412 | 1.4412 | 0.0 | 75.75 Neigh | 0.21974 | 0.21974 | 0.21974 | 0.0 | 11.55 Comm | 0.057692 | 0.057692 | 0.057692 | 0.0 | 3.03 Output | 0.012505 | 0.012505 | 0.012505 | 0.0 | 0.66 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1715 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 346 Dangerous builds = 212 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2310 -389.65801 -389.65801 -0.0079640243 -0.008125923 -0.014010886 -0.0017552643 -389.65801 0 2400 -389.65801 -389.65801 1.5342245e-05 5.7441819e-06 2.4524093e-05 1.5758462e-05 -389.65801 0 2500 -389.65801 -389.65801 1.869117e-06 2.015027e-06 1.6551243e-06 1.9371998e-06 -389.65801 0 2600 -389.65801 -389.65801 1.0663558e-08 7.5920977e-09 6.8546663e-09 1.7543912e-08 -389.65801 0 2673 -389.65801 -389.65801 3.088436e-09 -7.5284584e-10 6.0897788e-09 3.928375e-09 -389.65801 0 Loop time of 0.27171 on 1 procs for 363 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.658011662 -389.658011662 -389.658011662 Force two-norm initial, final = 1.96825e-05 9.90338e-12 Force max component initial, final = 1.66318e-05 7.22894e-12 Final line search alpha, max atom move = 1 7.22894e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23779 | 0.23779 | 0.23779 | 0.0 | 87.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077612 | 0.0077612 | 0.0077612 | 0.0 | 2.86 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.12 Other | | 0.02579 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 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 : 2673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2673 -389.64875 -389.64875 7.4497165 -77.29049 66.084744 33.554895 -389.64875 0 2700 -389.64877 -389.64877 -0.44309778 -0.71998754 -0.066901136 -0.54240466 -389.64877 0 2800 -389.64877 -389.64877 0.1743242 -0.0014351734 0.28361236 0.24079541 -389.64877 0 2900 -389.64877 -389.64877 0.032207512 0.02142943 0.038548988 0.036644116 -389.64877 0 3000 -389.64877 -389.64877 0.040574374 0.067987347 -0.00072722485 0.054463 -389.64877 0 3100 -389.64877 -389.64877 -0.0012170053 -0.00093065849 -0.0011046456 -0.0016157118 -389.64877 0 3200 -389.64877 -389.64877 7.0544874e-08 1.5200649e-06 -2.290938e-06 9.8250776e-07 -389.64877 0 3300 -389.64877 -389.64877 -1.2104411e-09 -5.6602609e-09 1.0491267e-08 -8.4623291e-09 -389.64877 0 3391 -389.64877 -389.64877 2.5745192e-09 2.5905005e-09 1.6468543e-09 3.4862029e-09 -389.64877 0 Loop time of 0.894846 on 1 procs for 718 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648753804 -389.648770965 -389.648770965 Force two-norm initial, final = 0.127301 5.75866e-12 Force max component initial, final = 0.0917485 4.13821e-12 Final line search alpha, max atom move = 1 4.13821e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80653 | 0.80653 | 0.80653 | 0.0 | 90.13 Neigh | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.13 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 1.73 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.08 Other | | 0.07082 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 3391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3391 -389.62604 -389.62604 15.317088 -107.02226 66.679945 86.293584 -389.62604 0 3400 -389.62609 -389.62609 -22.735355 -14.302421 -34.173971 -19.729673 -389.62609 0 3500 -389.6261 -389.6261 -0.39511286 -0.15707358 -0.69662805 -0.33163694 -389.6261 0 3586 -389.6261 -389.6261 0.0013012673 0.0011355342 -0.0091054106 0.011873678 -389.6261 0 Loop time of 0.268969 on 1 procs for 195 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.626036658 -389.626102501 -389.626102501 Force two-norm initial, final = 0.182126 3.91438e-05 Force max component initial, final = 0.127043 1.40937e-05 Final line search alpha, max atom move = 1 1.40937e-05 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20388 | 0.20388 | 0.20388 | 0.0 | 75.80 Neigh | 0.0045531 | 0.0045531 | 0.0045531 | 0.0 | 1.69 Comm | 0.0046365 | 0.0046365 | 0.0046365 | 0.0 | 1.72 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.07 Other | | 0.05568 | | | 20.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 3586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3586 -389.59636 -389.59636 -19.464846 -194.54903 40.208463 95.946027 -389.59636 0 3600 -389.59643 -389.59643 -1.3389066 3.7812445 -5.0240746 -2.7738897 -389.59643 0 3700 -389.59645 -389.59645 0.020822803 0.011505406 0.038679914 0.012283088 -389.59645 0 3800 -389.59645 -389.59645 0.013360993 0.019538822 0.011328392 0.0092157664 -389.59645 0 3900 -389.59645 -389.59645 0.0035919202 0.0031553468 0.0018207403 0.0057996735 -389.59645 0 4000 -389.59645 -389.59645 0.00011866284 0.00019550396 -0.0011507033 0.0013111879 -389.59645 0 4100 -389.59645 -389.59645 1.0784761e-05 1.3744507e-05 1.3407088e-05 5.202689e-06 -389.59645 0 4200 -389.59645 -389.59645 1.8077994e-08 -6.6889599e-09 6.6686112e-08 -5.7631696e-09 -389.59645 0 4300 -389.59645 -389.59645 8.7601734e-09 -3.6912482e-08 -7.7333581e-09 7.092636e-08 -389.59645 0 4378 -389.59645 -389.59645 8.4937693e-09 1.0846681e-08 2.2219764e-08 -7.5851379e-09 -389.59645 0 Loop time of 0.65767 on 1 procs for 792 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 = -389.596363062 -389.596448106 -389.596448106 Force two-norm initial, final = 0.262224 3.08205e-11 Force max component initial, final = 0.230949 2.63747e-11 Final line search alpha, max atom move = 1 2.63747e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55493 | 0.55493 | 0.55493 | 0.0 | 84.38 Neigh | 0.014309 | 0.014309 | 0.014309 | 0.0 | 2.18 Comm | 0.01687 | 0.01687 | 0.01687 | 0.0 | 2.57 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.11 Other | | 0.0707 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4378 -389.56448 -389.56448 -45.211904 -241.018 0.61793337 104.76435 -389.56448 0 4400 -389.56457 -389.56457 5.8784876 12.067385 0.8154098 4.7526679 -389.56457 0 4500 -389.56458 -389.56458 0.047219137 -1.2547925 0.47528831 0.92116163 -389.56458 0 4600 -389.56458 -389.56458 0.53663071 0.27214614 0.5899314 0.74781458 -389.56458 0 4700 -389.56458 -389.56458 -0.16417918 -0.68674148 0.069198033 0.12500591 -389.56458 0 4800 -389.56458 -389.56458 -0.019447694 -0.030934723 -0.019855341 -0.007553018 -389.56458 0 4900 -389.56458 -389.56458 -0.0057735153 -0.00018208103 -0.0080007589 -0.0091377059 -389.56458 0 5000 -389.56458 -389.56458 -0.0073293732 0.0022581847 -0.0079326211 -0.016313683 -389.56458 0 5100 -389.56458 -389.56458 0.00081018305 0.00017570556 0.0017440853 0.00051075827 -389.56458 0 5200 -389.56458 -389.56458 -4.1568586e-08 1.9935269e-08 -6.204144e-08 -8.2599585e-08 -389.56458 0 5300 -389.56458 -389.56458 -1.706372e-09 -7.1229801e-09 3.2277503e-08 -3.0273639e-08 -389.56458 0 5346 -389.56458 -389.56458 8.1237186e-09 1.2249368e-08 1.6023312e-08 -3.9015249e-09 -389.56458 0 Loop time of 0.910381 on 1 procs for 968 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564484469 -389.564583364 -389.564583364 Force two-norm initial, final = 0.312209 2.56473e-11 Force max component initial, final = 0.286108 1.90192e-11 Final line search alpha, max atom move = 1 1.90192e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78871 | 0.78871 | 0.78871 | 0.0 | 86.64 Neigh | 0.0052059 | 0.0052059 | 0.0052059 | 0.0 | 0.57 Comm | 0.020623 | 0.020623 | 0.020623 | 0.0 | 2.27 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.10 Other | | 0.09476 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5346 -389.53187 -389.53187 -30.491926 -201.51605 -36.35251 146.39278 -389.53187 0 5400 -389.532 -389.532 -4.0587904 -9.6906295 -3.6125264 1.1267847 -389.532 0 5500 -389.53201 -389.53201 0.70425617 0.69212635 0.7369378 0.68370436 -389.53201 0 5600 -389.53201 -389.53201 0.021566135 -0.061499382 0.053124085 0.073073703 -389.53201 0 5700 -389.53201 -389.53201 -0.0029746406 -0.0031456237 -0.0029772372 -0.0028010611 -389.53201 0 5800 -389.53201 -389.53201 0.00039481824 0.00036373688 0.00045283121 0.00036788663 -389.53201 0 5900 -389.53201 -389.53201 3.6959164e-08 -1.4137475e-06 1.6430904e-06 -1.1846533e-07 -389.53201 0 6000 -389.53201 -389.53201 -1.9262918e-08 -1.7012281e-08 -3.2107696e-08 -8.6687786e-09 -389.53201 0 6094 -389.53201 -389.53201 -7.2037977e-09 -4.2207328e-09 -1.4958805e-08 -2.4318549e-09 -389.53201 0 Loop time of 0.556617 on 1 procs for 748 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531865145 -389.532006153 -389.532006153 Force two-norm initial, final = 0.299375 2.04682e-11 Force max component initial, final = 0.239205 1.77566e-11 Final line search alpha, max atom move = 1 1.77566e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47085 | 0.47085 | 0.47085 | 0.0 | 84.59 Neigh | 0.011023 | 0.011023 | 0.011023 | 0.0 | 1.98 Comm | 0.01747 | 0.01747 | 0.01747 | 0.0 | 3.14 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.14 Other | | 0.0564 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6094 -389.50155 -389.50155 25.282543 -37.688223 -63.030045 176.5659 -389.50155 0 6100 -389.50165 -389.50165 -71.646189 -49.168847 -64.617923 -101.1518 -389.50165 0 6200 -389.50172 -389.50172 1.7154977 2.9350314 -0.23829402 2.4497556 -389.50172 0 6300 -389.50172 -389.50172 1.0321342 0.41903217 2.2687462 0.40862418 -389.50172 0 6400 -389.50172 -389.50172 0.72440338 1.5358544 0.54839889 0.088956813 -389.50172 0 6500 -389.50172 -389.50172 0.070226956 0.10777201 0.074526471 0.028382388 -389.50172 0 6600 -389.50172 -389.50172 0.0054435334 0.10436282 -0.008983837 -0.079048383 -389.50172 0 6700 -389.50172 -389.50172 -0.033139313 -0.038584368 -0.03423342 -0.02660015 -389.50172 0 6800 -389.50172 -389.50172 0.022596594 0.01830601 0.040681812 0.0088019609 -389.50172 0 6899 -389.50172 -389.50172 0.00023824734 -0.0015073948 0.00063739287 0.001584744 -389.50172 0 Loop time of 0.677642 on 1 procs for 805 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.50155258 -389.501722922 -389.501722922 Force two-norm initial, final = 0.228326 2.77186e-06 Force max component initial, final = 0.209582 1.88075e-06 Final line search alpha, max atom move = 1 1.88075e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58749 | 0.58749 | 0.58749 | 0.0 | 86.70 Neigh | 0.013891 | 0.013891 | 0.013891 | 0.0 | 2.05 Comm | 0.021018 | 0.021018 | 0.021018 | 0.0 | 3.10 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.11 Other | | 0.05438 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6899 -389.47909 -389.47909 142.78218 217.9866 -25.55913 235.91906 -389.47909 0 6900 -389.47913 -389.47913 -72.026646 -27.577442 -172.95988 -15.542613 -389.47913 0 7000 -389.47944 -389.47944 -0.21380562 0.32350032 -0.66776431 -0.29715287 -389.47944 0 7100 -389.47944 -389.47944 -0.098777484 -0.043976216 -0.81302116 0.56066492 -389.47944 0 7200 -389.47944 -389.47944 -0.20469928 -0.17420059 -0.18900203 -0.25089522 -389.47944 0 7300 -389.47944 -389.47944 0.010416783 -0.0037417773 0.01816447 0.016827655 -389.47944 0 7400 -389.47944 -389.47944 0.0051009203 0.0055245181 0.007991534 0.0017867087 -389.47944 0 7500 -389.47944 -389.47944 0.019505545 0.025889739 0.0081309578 0.024495939 -389.47944 0 7502 -389.47944 -389.47944 0.0070993956 -0.010154327 0.038342678 -0.0068901641 -389.47944 0 Loop time of 0.42845 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479087104 -389.479442985 -389.479442985 Force two-norm initial, final = 0.384576 5.44026e-05 Force max component initial, final = 0.280045 4.55336e-05 Final line search alpha, max atom move = 1 4.55336e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35553 | 0.35553 | 0.35553 | 0.0 | 82.98 Neigh | 0.014552 | 0.014552 | 0.014552 | 0.0 | 3.40 Comm | 0.014388 | 0.014388 | 0.014388 | 0.0 | 3.36 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.13 Other | | 0.0433 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7502 -389.46422 -389.46422 33.144887 -29.228143 -23.010483 151.67329 -389.46422 0 7600 -389.46437 -389.46437 -1.7232008 -1.1277371 -1.2506552 -2.79121 -389.46437 0 7700 -389.46437 -389.46437 -0.52665945 -0.23477946 -0.33496091 -1.010238 -389.46437 0 7800 -389.46437 -389.46437 -0.80891238 0.02083102 -0.69050631 -1.7570619 -389.46437 0 7900 -389.46437 -389.46437 -0.053246173 0.12280528 0.29313147 -0.57567527 -389.46437 0 8000 -389.46437 -389.46437 -0.00059730342 -0.003307658 0.0011904143 0.00032533343 -389.46437 0 8100 -389.46437 -389.46437 -1.6636569e-05 -0.00010923283 1.5777417e-05 4.3545704e-05 -389.46437 0 8200 -389.46437 -389.46437 -1.8965485e-07 -9.9181994e-07 4.7861306e-07 -5.5757652e-08 -389.46437 0 8273 -389.46437 -389.46437 4.7070357e-09 3.2901468e-07 -9.3764932e-08 -2.2112864e-07 -389.46437 0 Loop time of 0.519823 on 1 procs for 771 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464223321 -389.464373807 -389.464373807 Force two-norm initial, final = 0.186352 7.18154e-10 Force max component initial, final = 0.180076 3.90671e-10 Final line search alpha, max atom move = 1 3.90671e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43875 | 0.43875 | 0.43875 | 0.0 | 84.40 Neigh | 0.012676 | 0.012676 | 0.012676 | 0.0 | 2.44 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 3.24 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.14 Other | | 0.05072 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8273 -389.44833 -389.44833 28.213205 38.033225 -24.46625 71.072639 -389.44833 0 8300 -389.44836 -389.44836 6.112536 3.9082014 5.8481933 8.5812133 -389.44836 0 8400 -389.44838 -389.44838 -3.226229 -4.0041616 -2.8334429 -2.8410826 -389.44838 0 8500 -389.44838 -389.44838 -0.034624503 -0.0011024119 0.014841506 -0.1176126 -389.44838 0 8600 -389.44838 -389.44838 0.090635068 0.081558134 0.093080867 0.097266204 -389.44838 0 8700 -389.44838 -389.44838 0.038315917 0.04106786 0.031985747 0.041894145 -389.44838 0 8800 -389.44838 -389.44838 -4.148738e-05 8.2949983e-05 -8.4725e-05 -0.00012268712 -389.44838 0 8900 -389.44838 -389.44838 -1.2677627e-06 -1.8094059e-06 -1.8146895e-06 -1.7919257e-07 -389.44838 0 9000 -389.44838 -389.44838 -5.2364093e-07 -2.4882184e-06 7.2258289e-07 1.9471276e-07 -389.44838 0 9076 -389.44838 -389.44838 -9.7662275e-08 -1.039265e-07 -1.1712543e-07 -7.1934896e-08 -389.44838 0 Loop time of 1.21496 on 1 procs for 803 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448327559 -389.448375792 -389.448375792 Force two-norm initial, final = 0.100769 2.04806e-10 Force max component initial, final = 0.0843871 1.39087e-10 Final line search alpha, max atom move = 1 1.39087e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98609 | 0.98609 | 0.98609 | 0.0 | 81.16 Neigh | 0.04795 | 0.04795 | 0.04795 | 0.0 | 3.95 Comm | 0.060435 | 0.060435 | 0.060435 | 0.0 | 4.97 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.07 Other | | 0.1195 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9076 -389.43615 -389.43615 -73.615479 -218.73549 -14.258486 12.147537 -389.43615 0 9100 -389.43618 -389.43618 0.38287434 -0.9327738 0.46116516 1.6202317 -389.43618 0 9200 -389.43618 -389.43618 -0.11239242 -0.071089983 0.075980766 -0.34206804 -389.43618 0 9300 -389.43618 -389.43618 -0.0075984231 0.10315022 -0.022478865 -0.10346663 -389.43618 0 9400 -389.43618 -389.43618 0.0069140078 0.037791677 -0.023244827 0.0061951734 -389.43618 0 9500 -389.43618 -389.43618 -9.4383511e-06 -0.00086552688 0.0015998059 -0.00076259411 -389.43618 0 9600 -389.43618 -389.43618 5.6716169e-06 1.578399e-05 7.3765995e-06 -6.1457393e-06 -389.43618 0 9651 -389.43618 -389.43618 -7.996239e-07 -3.8468786e-06 3.501808e-06 -2.0538011e-06 -389.43618 0 Loop time of 0.403659 on 1 procs for 575 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 = -389.436145036 -389.436183447 -389.436183447 Force two-norm initial, final = 0.260848 1.12615e-08 Force max component initial, final = 0.259729 4.56857e-09 Final line search alpha, max atom move = 1 4.56857e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34797 | 0.34797 | 0.34797 | 0.0 | 86.20 Neigh | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.29 Comm | 0.012416 | 0.012416 | 0.012416 | 0.0 | 3.08 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.13 Other | | 0.04145 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 9651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9651 -389.43466 -389.43466 14.754047 -73.194035 39.309342 78.146835 -389.43466 0 9700 -389.43471 -389.43471 -2.328168 -7.0423587 -2.8069894 2.8648441 -389.43471 0 9800 -389.43471 -389.43471 -1.1858884 -0.053536606 -2.0418997 -1.4622288 -389.43471 0 9900 -389.43471 -389.43471 -0.73146063 -1.6326313 -0.2004127 -0.36133792 -389.43471 0 10000 -389.43471 -389.43471 -0.60415666 -0.21419088 -0.55523232 -1.0430468 -389.43471 0 10100 -389.43471 -389.43471 -0.23743659 -0.27653348 -0.31651589 -0.1192604 -389.43471 0 10200 -389.43471 -389.43471 0.0031835627 0.22343965 -0.065208161 -0.1486808 -389.43471 0 10300 -389.43471 -389.43471 0.079603169 0.057644438 0.11848899 0.062676077 -389.43471 0 10400 -389.43471 -389.43471 -0.0022530344 -0.002183741 -0.0024074014 -0.0021679607 -389.43471 0 10500 -389.43471 -389.43471 -0.0001132726 8.8590145e-05 -0.00013798846 -0.0002904195 -389.43471 0 10600 -389.43471 -389.43471 -7.87863e-07 -1.2106022e-06 3.2628608e-07 -1.4792728e-06 -389.43471 0 10700 -389.43471 -389.43471 -1.356146e-09 1.2851634e-09 -3.2759078e-09 -2.0776936e-09 -389.43471 0 10723 -389.43471 -389.43471 6.1693418e-09 6.707589e-09 7.0456294e-09 4.7548069e-09 -389.43471 0 Loop time of 1.38632 on 1 procs for 1072 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434657717 -389.43471168 -389.43471168 Force two-norm initial, final = 0.135785 1.43134e-11 Force max component initial, final = 0.0927843 8.36544e-12 Final line search alpha, max atom move = 1 8.36544e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2287 | 1.2287 | 1.2287 | 0.0 | 88.63 Neigh | 0.0096617 | 0.0096617 | 0.0096617 | 0.0 | 0.70 Comm | 0.027391 | 0.027391 | 0.027391 | 0.0 | 1.98 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.07 Other | | 0.1194 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10723 -389.43863 -389.43863 105.63878 120.50957 52.797145 143.60963 -389.43863 0 10800 -389.43885 -389.43885 2.3792771 4.8814783 -2.3252062 4.5815591 -389.43885 0 10900 -389.43885 -389.43885 -1.2798486 -1.6537412 -1.2109058 -0.97489884 -389.43885 0 11000 -389.43885 -389.43885 0.073617954 0.33077856 0.075933148 -0.18585785 -389.43885 0 11100 -389.43885 -389.43885 -0.013850061 -0.13195212 0.019610791 0.070791142 -389.43885 0 11200 -389.43885 -389.43885 0.068008296 0.088906565 0.056481042 0.058637282 -389.43885 0 11300 -389.43885 -389.43885 -0.0017889952 0.0056936149 -0.0029782753 -0.0080823251 -389.43885 0 11400 -389.43885 -389.43885 -0.00031374535 -0.0049863892 0.005352277 -0.0013071238 -389.43885 0 11500 -389.43885 -389.43885 1.6646852e-07 9.0723936e-07 -1.7643603e-06 1.3565265e-06 -389.43885 0 11600 -389.43885 -389.43885 3.3509939e-09 -1.3087108e-08 1.4548262e-08 8.5918283e-09 -389.43885 0 11676 -389.43885 -389.43885 1.3633416e-09 -2.8947637e-09 6.7418728e-09 2.4291547e-10 -389.43885 0 Loop time of 1.38396 on 1 procs for 953 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438633736 -389.438849231 -389.438849231 Force two-norm initial, final = 0.232644 1.23907e-11 Force max component initial, final = 0.170517 8.0071e-12 Final line search alpha, max atom move = 1 8.0071e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1847 | 1.1847 | 1.1847 | 0.0 | 85.60 Neigh | 0.015726 | 0.015726 | 0.015726 | 0.0 | 1.14 Comm | 0.053504 | 0.053504 | 0.053504 | 0.0 | 3.87 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.07 Other | | 0.1289 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11676 -389.44515 -389.44515 153.64372 222.32326 24.792542 213.81535 -389.44515 0 11700 -389.44555 -389.44555 -46.112961 -43.701092 -51.74179 -42.896001 -389.44555 0 11800 -389.44568 -389.44568 -0.34129928 -1.3812215 0.55256221 -0.19523855 -389.44568 0 11900 -389.44569 -389.44569 0.23604439 0.74803289 -0.15688836 0.11698863 -389.44569 0 12000 -389.44569 -389.44569 0.029254285 0.046395793 0.016332199 0.025034862 -389.44569 0 12100 -389.44569 -389.44569 0.0082201876 -0.0045176996 0.010341763 0.0188365 -389.44569 0 12200 -389.44569 -389.44569 -5.599553e-05 -1.8536052e-05 -0.00049331638 0.00034386584 -389.44569 0 12300 -389.44569 -389.44569 5.6880108e-07 6.3112257e-06 -3.8070993e-05 3.3466171e-05 -389.44569 0 12400 -389.44569 -389.44569 -1.0848818e-07 -1.0522549e-07 -1.1760637e-07 -1.0263268e-07 -389.44569 0 12500 -389.44569 -389.44569 -8.8603405e-09 -4.6888822e-09 -1.3128812e-08 -8.7633275e-09 -389.44569 0 12582 -389.44569 -389.44569 6.8225172e-10 -1.3492244e-09 -3.8197724e-10 3.7779568e-09 -389.44569 0 Loop time of 1.30329 on 1 procs for 906 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445151809 -389.445686166 -389.445686166 Force two-norm initial, final = 0.3692 6.48406e-12 Force max component initial, final = 0.264029 4.48661e-12 Final line search alpha, max atom move = 1 4.48661e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0589 | 1.0589 | 1.0589 | 0.0 | 81.25 Neigh | 0.022207 | 0.022207 | 0.022207 | 0.0 | 1.70 Comm | 0.096355 | 0.096355 | 0.096355 | 0.0 | 7.39 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.07 Other | | 0.1248 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12582 -389.45419 -389.45419 145.58354 182.51593 -1.4604291 255.69512 -389.45419 0 12600 -389.45459 -389.45459 18.130966 18.845061 14.194886 21.352951 -389.45459 0 12700 -389.45497 -389.45497 0.16238971 -1.5558453 3.723745 -1.6807305 -389.45497 0 12800 -389.45499 -389.45499 0.49254034 0.57466443 0.37306354 0.52989306 -389.45499 0 12900 -389.45499 -389.45499 -0.27719863 -0.54953614 0.0064319983 -0.28849175 -389.45499 0 13000 -389.45499 -389.45499 -0.10550803 -0.016574423 -0.054385611 -0.24556407 -389.45499 0 13100 -389.45499 -389.45499 -0.0032618442 0.0030894656 -0.0062084906 -0.0066665075 -389.45499 0 13200 -389.45499 -389.45499 -0.00060889929 -0.0022958474 0.00028929221 0.00017985733 -389.45499 0 13300 -389.45499 -389.45499 -6.0394444e-05 -6.1234105e-05 -6.2313162e-05 -5.7636064e-05 -389.45499 0 13400 -389.45499 -389.45499 -1.1406666e-06 -6.8695934e-07 -4.9224684e-07 -2.2427937e-06 -389.45499 0 13500 -389.45499 -389.45499 1.645138e-09 1.4748526e-09 1.4845682e-09 1.9759931e-09 -389.45499 0 13522 -389.45499 -389.45499 9.3653046e-10 -1.7491922e-09 2.4118453e-10 4.317599e-09 -389.45499 0 Loop time of 0.822146 on 1 procs for 940 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 = -389.45419196 -389.454987849 -389.454987849 Force two-norm initial, final = 0.374764 6.77363e-12 Force max component initial, final = 0.303757 5.12842e-12 Final line search alpha, max atom move = 1 5.12842e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68182 | 0.68182 | 0.68182 | 0.0 | 82.93 Neigh | 0.023803 | 0.023803 | 0.023803 | 0.0 | 2.90 Comm | 0.021173 | 0.021173 | 0.021173 | 0.0 | 2.58 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.11 Other | | 0.09422 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13522 -389.46405 -389.46405 147.84056 112.56455 3.5982902 327.35883 -389.46405 0 13600 -389.465 -389.465 6.3981251 10.943789 -1.0752001 9.3257865 -389.465 0 13700 -389.46503 -389.46503 0.41899338 0.72784368 0.14990921 0.37922724 -389.46503 0 13800 -389.46503 -389.46503 -0.77653629 -0.76275271 -0.92211475 -0.64474139 -389.46503 0 13900 -389.46503 -389.46503 -0.015068685 0.18254348 -0.14816059 -0.079588948 -389.46503 0 14000 -389.46503 -389.46503 0.04135745 0.025415978 0.039210318 0.059446056 -389.46503 0 14100 -389.46503 -389.46503 -0.0068058544 0.014279925 -0.049558384 0.014860896 -389.46503 0 14200 -389.46503 -389.46503 -0.0040933303 -0.010044863 0.0025598709 -0.0047949989 -389.46503 0 14300 -389.46503 -389.46503 8.8908807e-05 -0.00035843757 -0.0019268681 0.002552032 -389.46503 0 14400 -389.46503 -389.46503 4.3197093e-07 -1.6809713e-07 8.5436345e-07 6.0964648e-07 -389.46503 0 14500 -389.46503 -389.46503 1.5825316e-07 1.8383755e-07 1.3404447e-07 1.5687745e-07 -389.46503 0 14600 -389.46503 -389.46503 9.5325096e-09 1.1378231e-08 1.1616476e-09 1.605765e-08 -389.46503 0 14635 -389.46503 -389.46503 1.0894303e-09 1.0234955e-09 8.6214774e-10 1.3826478e-09 -389.46503 0 Loop time of 1.01064 on 1 procs for 1113 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464054358 -389.465028791 -389.465028791 Force two-norm initial, final = 0.413223 3.13986e-12 Force max component initial, final = 0.389044 1.64288e-12 Final line search alpha, max atom move = 1 1.64288e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79048 | 0.79048 | 0.79048 | 0.0 | 78.22 Neigh | 0.056453 | 0.056453 | 0.056453 | 0.0 | 5.59 Comm | 0.063961 | 0.063961 | 0.063961 | 0.0 | 6.33 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.10 Other | | 0.09856 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14635 -389.47241 -389.47241 209.52634 92.030979 45.818457 490.7296 -389.47241 0 14700 -389.47358 -389.47358 8.6670392 7.9272252 15.379574 2.6943184 -389.47358 0 14800 -389.47362 -389.47362 -0.68031131 -0.18825139 -1.0987906 -0.75389196 -389.47362 0 14900 -389.47362 -389.47362 -0.11499148 0.61787343 -0.26158146 -0.70126639 -389.47362 0 15000 -389.47362 -389.47362 -0.0062524245 -0.17547062 0.25789139 -0.10117804 -389.47362 0 15100 -389.47362 -389.47362 -1.2630493e-05 1.0246817e-05 2.7889014e-05 -7.6027311e-05 -389.47362 0 15103 -389.47362 -389.47362 -1.0902866e-05 -3.6054198e-05 3.2862821e-05 -2.9517222e-05 -389.47362 0 Loop time of 0.327135 on 1 procs for 468 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472405983 -389.47361834 -389.47361834 Force two-norm initial, final = 0.598802 4.15385e-07 Force max component initial, final = 0.583384 1.02611e-07 Final line search alpha, max atom move = 1 1.02611e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26451 | 0.26451 | 0.26451 | 0.0 | 80.86 Neigh | 0.019608 | 0.019608 | 0.019608 | 0.0 | 5.99 Comm | 0.011068 | 0.011068 | 0.011068 | 0.0 | 3.38 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.12 Other | | 0.03146 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15103 -389.47035 -389.47035 -13.695961 -38.606194 30.785122 -33.26681 -389.47035 0 15200 -389.47036 -389.47036 0.18728257 0.34442354 -0.55071846 0.76814262 -389.47036 0 15300 -389.47036 -389.47036 0.1380107 -0.018598901 0.090359169 0.34227182 -389.47036 0 15400 -389.47036 -389.47036 -0.27057141 -0.34301479 -0.011062912 -0.45763653 -389.47036 0 15500 -389.47036 -389.47036 -0.014078774 -0.002258195 0.047329462 -0.087307589 -389.47036 0 15600 -389.47036 -389.47036 -1.0083997e-05 -3.1254405e-05 -4.8040499e-06 5.806465e-06 -389.47036 0 15651 -389.47036 -389.47036 1.330756e-05 1.1231328e-05 3.8958827e-06 2.4795469e-05 -389.47036 0 Loop time of 0.599323 on 1 procs for 548 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 = -389.470349239 -389.470358614 -389.470358614 Force two-norm initial, final = 0.0709212 5.21541e-08 Force max component initial, final = 0.0459081 2.94858e-08 Final line search alpha, max atom move = 1 2.94858e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52057 | 0.52057 | 0.52057 | 0.0 | 86.86 Neigh | 0.002805 | 0.002805 | 0.002805 | 0.0 | 0.47 Comm | 0.031034 | 0.031034 | 0.031034 | 0.0 | 5.18 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.08 Other | | 0.04435 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15651 -389.45186 -389.45186 -189.75882 -141.77851 14.389445 -441.8874 -389.45186 0 15700 -389.45292 -389.45292 -30.552499 -88.547784 66.759012 -69.868725 -389.45292 0 15800 -389.45308 -389.45308 -0.3459596 -0.073645493 -0.40320795 -0.56102537 -389.45308 0 15900 -389.45308 -389.45308 0.13897217 0.18646782 0.12122824 0.10922044 -389.45308 0 16000 -389.45308 -389.45308 0.096963731 -0.0085395713 0.24934185 0.050088916 -389.45308 0 16100 -389.45308 -389.45308 0.26354471 0.016377973 0.18360643 0.59064972 -389.45308 0 16180 -389.45308 -389.45308 0.0097271347 0.0024621863 0.018446224 0.0082729942 -389.45308 0 Loop time of 0.480124 on 1 procs for 529 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4518612 -389.45307617 -389.45307617 Force two-norm initial, final = 0.554314 4.97715e-05 Force max component initial, final = 0.52545 2.19222e-05 Final line search alpha, max atom move = 1 2.19222e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40818 | 0.40818 | 0.40818 | 0.0 | 85.02 Neigh | 0.013317 | 0.013317 | 0.013317 | 0.0 | 2.77 Comm | 0.011692 | 0.011692 | 0.011692 | 0.0 | 2.44 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.10 Other | | 0.04636 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 41 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16180 -389.41761 -389.41761 -131.10771 -139.31498 14.159526 -268.16766 -389.41761 0 16200 -389.4179 -389.4179 -44.943301 -65.150827 -60.571959 -9.107116 -389.4179 0 16300 -389.418 -389.418 1.3312531 1.184748 1.5480743 1.2609371 -389.418 0 16400 -389.41801 -389.41801 1.0502434 1.1559843 0.95568217 1.0390638 -389.41801 0 16500 -389.41801 -389.41801 0.076667213 -0.17627796 -0.090614953 0.49689455 -389.41801 0 16600 -389.41801 -389.41801 -0.0020062538 -0.0074953793 0.0086363102 -0.0071596922 -389.41801 0 16700 -389.41801 -389.41801 -0.00078697352 -0.00087534884 -0.00068610907 -0.00079946266 -389.41801 0 16800 -389.41801 -389.41801 -1.5133563e-07 -7.9185814e-07 1.5724223e-07 1.8060902e-07 -389.41801 0 16900 -389.41801 -389.41801 -9.333174e-08 2.4483575e-07 -3.6126766e-07 -1.6356331e-07 -389.41801 0 16954 -389.41801 -389.41801 3.885056e-08 4.1667106e-08 3.3516644e-08 4.1367931e-08 -389.41801 0 Loop time of 0.804971 on 1 procs for 774 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417613274 -389.418008214 -389.418008214 Force two-norm initial, final = 0.361733 8.1498e-11 Force max component initial, final = 0.318773 4.95234e-11 Final line search alpha, max atom move = 1 4.95234e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69237 | 0.69237 | 0.69237 | 0.0 | 86.01 Neigh | 0.028162 | 0.028162 | 0.028162 | 0.0 | 3.50 Comm | 0.018366 | 0.018366 | 0.018366 | 0.0 | 2.28 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.09 Other | | 0.06525 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16954 -389.35793 -389.35793 -19.009212 -96.720164 10.55439 29.138136 -389.35793 0 17000 -389.35857 -389.35857 0.22742236 1.2359901 -0.72036219 0.16663917 -389.35857 0 17100 -389.35857 -389.35857 -0.0062578128 -0.0047274377 -0.0073394518 -0.0067065489 -389.35857 0 17200 -389.35857 -389.35857 -0.00090908686 -0.0010431698 -0.00014459852 -0.0015394923 -389.35857 0 17300 -389.35857 -389.35857 -4.1368021e-05 0.00039485748 -0.00044586253 -7.3099016e-05 -389.35857 0 17400 -389.35857 -389.35857 2.4767922e-07 2.7491929e-07 2.9842146e-07 1.6969691e-07 -389.35857 0 17481 -389.35857 -389.35857 -6.8927181e-08 -7.5225551e-08 -5.677839e-08 -7.4777602e-08 -389.35857 0 Loop time of 0.390492 on 1 procs for 527 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 = -389.357934961 -389.358574372 -389.358574372 Force two-norm initial, final = 0.157065 1.49205e-10 Force max component initial, final = 0.11495 8.9416e-11 Final line search alpha, max atom move = 1 8.9416e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33449 | 0.33449 | 0.33449 | 0.0 | 85.66 Neigh | 0.0054028 | 0.0054028 | 0.0054028 | 0.0 | 1.38 Comm | 0.011567 | 0.011567 | 0.011567 | 0.0 | 2.96 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.13 Other | | 0.03843 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17481 -389.2717 -389.2717 110.0358 -15.2997 10.016574 335.39053 -389.2717 0 17500 -389.27414 -389.27414 6.6382884 71.302941 -5.8934573 -45.494618 -389.27414 0 17600 -389.27427 -389.27427 5.9288366 4.0060045 3.8813629 9.8991425 -389.27427 0 17700 -389.27428 -389.27428 -0.0013424017 0.024350368 0.087555384 -0.11593296 -389.27428 0 17800 -389.27428 -389.27428 -0.023022776 -0.058012532 0.17757546 -0.18863126 -389.27428 0 17900 -389.27428 -389.27428 -0.072749082 -0.069176766 -0.083490043 -0.065580436 -389.27428 0 18000 -389.27428 -389.27428 -1.8753583e-05 3.8533145e-06 -0.00017808246 0.0001179684 -389.27428 0 18020 -389.27428 -389.27428 -0.00092227626 -0.00068179885 -0.0010268727 -0.0010581572 -389.27428 0 Loop time of 0.39869 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27169728 -389.274275448 -389.274275448 Force two-norm initial, final = 0.442667 1.94048e-06 Force max component initial, final = 0.398598 1.25743e-06 Final line search alpha, max atom move = 1 1.25743e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32301 | 0.32301 | 0.32301 | 0.0 | 81.02 Neigh | 0.023702 | 0.023702 | 0.023702 | 0.0 | 5.95 Comm | 0.01314 | 0.01314 | 0.01314 | 0.0 | 3.30 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.13 Other | | 0.03819 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18020 -389.16592 -389.16592 226.59089 84.794102 31.747826 563.23075 -389.16592 0 18100 -389.17082 -389.17082 -9.6518272 1.7641749 -18.935039 -11.784618 -389.17082 0 18200 -389.17085 -389.17085 -0.44622797 0.07631028 -0.2610476 -1.1539466 -389.17085 0 18300 -389.17085 -389.17085 -0.65823318 -0.84513019 -0.38735309 -0.74221627 -389.17085 0 18400 -389.17085 -389.17085 -0.29013574 -0.2866249 -0.31300249 -0.27077983 -389.17085 0 18500 -389.17085 -389.17085 0.10005605 0.064837683 0.085427794 0.14990266 -389.17085 0 18600 -389.17085 -389.17085 0.0035655378 0.00064747628 -0.0018454428 0.01189458 -389.17085 0 18700 -389.17085 -389.17085 0.0073626216 -0.00096003084 -0.036908963 0.059956858 -389.17085 0 18760 -389.17085 -389.17085 7.7624185e-05 -0.0008746348 -0.00045185066 0.001559358 -389.17085 0 Loop time of 0.858196 on 1 procs for 740 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 = -389.165920636 -389.170853878 -389.170853878 Force two-norm initial, final = 0.726471 2.77946e-06 Force max component initial, final = 0.669475 1.85335e-06 Final line search alpha, max atom move = 1 1.85335e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66674 | 0.66674 | 0.66674 | 0.0 | 77.69 Neigh | 0.029586 | 0.029586 | 0.029586 | 0.0 | 3.45 Comm | 0.042012 | 0.042012 | 0.042012 | 0.0 | 4.90 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.08 Other | | 0.119 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18760 -389.05113 -389.05113 364.26719 241.05936 98.130513 753.61171 -389.05113 0 18800 -389.05831 -389.05831 -28.506942 -96.117478 20.987059 -10.390407 -389.05831 0 18900 -389.05868 -389.05868 3.0995441 -0.31494878 5.1311873 4.4823938 -389.05868 0 19000 -389.05869 -389.05869 0.044182601 -0.52849879 0.064488111 0.59655849 -389.05869 0 19100 -389.05869 -389.05869 -0.033927011 0.0046376056 -0.24361291 0.13719427 -389.05869 0 19200 -389.05869 -389.05869 -0.029828026 -0.011859196 -0.053690874 -0.023934007 -389.05869 0 19240 -389.05869 -389.05869 0.0029509247 0.0022234381 -0.0012775675 0.0079069036 -389.05869 0 Loop time of 0.645034 on 1 procs for 480 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051125086 -389.058689028 -389.058689028 Force two-norm initial, final = 0.999525 9.9605e-06 Force max component initial, final = 0.896035 9.4016e-06 Final line search alpha, max atom move = 1 9.4016e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50135 | 0.50135 | 0.50135 | 0.0 | 77.72 Neigh | 0.060286 | 0.060286 | 0.060286 | 0.0 | 9.35 Comm | 0.029292 | 0.029292 | 0.029292 | 0.0 | 4.54 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.07 Other | | 0.05351 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19240 -388.93916 -388.93916 509.26411 433.83968 187.62773 906.32493 -388.93916 0 19300 -388.94899 -388.94899 -11.049398 -8.3887282 6.1940976 -30.953564 -388.94899 0 19400 -388.94921 -388.94921 5.0964321 5.5246734 1.261642 8.502981 -388.94921 0 19500 -388.94922 -388.94922 0.55474925 0.85244053 0.79991535 0.011891864 -388.94922 0 19600 -388.94922 -388.94922 0.10625418 -0.41129027 0.59470547 0.13534735 -388.94922 0 19700 -388.94922 -388.94922 0.033386728 0.0060337821 0.16437342 -0.070247022 -388.94922 0 19800 -388.94922 -388.94922 0.17016738 0.21866134 0.19849836 0.093342419 -388.94922 0 19900 -388.94922 -388.94922 0.050831649 0.052636222 0.071527637 0.028331088 -388.94922 0 20000 -388.94922 -388.94922 -0.02741165 -0.029657699 0.031964714 -0.084541965 -388.94922 0 20100 -388.94922 -388.94922 -2.3883687e-05 4.537068e-05 -5.0671038e-05 -6.6350704e-05 -388.94922 0 20200 -388.94922 -388.94922 -1.1490403e-05 -2.8477755e-05 -2.7860713e-06 -3.2073825e-06 -388.94922 0 20300 -388.94922 -388.94922 -5.7399143e-09 -1.6675492e-08 2.1485518e-08 -2.2029769e-08 -388.94922 0 20318 -388.94922 -388.94922 -1.6758788e-09 -1.9111499e-09 -8.7365987e-10 -2.2428266e-09 -388.94922 0 Loop time of 1.11062 on 1 procs for 1078 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 = -388.93915706 -388.949221918 -388.949221918 Force two-norm initial, final = 1.26723 1.29053e-11 Force max component initial, final = 1.07814 2.90701e-12 Final line search alpha, max atom move = 1 2.90701e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86715 | 0.86715 | 0.86715 | 0.0 | 78.08 Neigh | 0.046998 | 0.046998 | 0.046998 | 0.0 | 4.23 Comm | 0.056547 | 0.056547 | 0.056547 | 0.0 | 5.09 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.09 Other | | 0.1387 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 119 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20318 -388.83365 -388.83365 366.90106 202.24908 63.2437 835.21041 -388.83365 0 20400 -388.84253 -388.84253 15.374758 10.14136 21.729726 14.253189 -388.84253 0 20500 -388.8426 -388.8426 0.96935928 3.4589097 -3.5703243 3.0194925 -388.8426 0 20600 -388.8426 -388.8426 0.61518401 -0.0051967174 1.1444197 0.70632902 -388.8426 0 20700 -388.8426 -388.8426 1.8026961 -0.90808555 4.9746658 1.3415082 -388.8426 0 20800 -388.8426 -388.8426 -0.01809338 -0.025585935 -0.0092552803 -0.019438926 -388.8426 0 20900 -388.8426 -388.8426 -0.012925742 -0.037133952 0.01916101 -0.020804283 -388.8426 0 21000 -388.8426 -388.8426 -0.0032180972 -0.0035139168 -0.0059104418 -0.00022993297 -388.8426 0 21061 -388.8426 -388.8426 -0.00048819693 -0.00055014992 -0.00053810694 -0.00037633393 -388.8426 0 Loop time of 1.14088 on 1 procs for 743 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833648554 -388.842599978 -388.842599978 Force two-norm initial, final = 1.0753 1.38407e-06 Force max component initial, final = 0.994205 6.55311e-07 Final line search alpha, max atom move = 1 6.55311e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85495 | 0.85495 | 0.85495 | 0.0 | 74.94 Neigh | 0.13236 | 0.13236 | 0.13236 | 0.0 | 11.60 Comm | 0.034857 | 0.034857 | 0.034857 | 0.0 | 3.06 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.06 Other | | 0.1179 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14320 ave 14320 max 14320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14320 Ave neighs/atom = 123.448 Neighbor list builds = 97 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21061 -388.73192 -388.73192 430.51961 311.60844 98.579696 881.37069 -388.73192 0 21100 -388.74221 -388.74221 -179.9519 -156.01899 -135.10064 -248.73606 -388.74221 0 21200 -388.74291 -388.74291 -2.3050413 -2.3937317 -0.94977367 -3.5716185 -388.74291 0 21300 -388.74294 -388.74294 0.21062119 0.38055629 -0.050047879 0.30135516 -388.74294 0 21400 -388.74294 -388.74294 0.37922983 1.3032605 -0.10399759 -0.061573458 -388.74294 0 21500 -388.74294 -388.74294 -0.0053237123 0.0036279397 -0.0048872254 -0.014711851 -388.74294 0 21600 -388.74294 -388.74294 -0.016086274 -0.015142296 -0.018971848 -0.014144679 -388.74294 0 21700 -388.74294 -388.74294 -0.0095465642 -0.012439257 -0.0078097022 -0.0083907336 -388.74294 0 21800 -388.74294 -388.74294 -0.00023325445 -0.00034976986 -0.00027203094 -7.7962543e-05 -388.74294 0 21900 -388.74294 -388.74294 1.7544073e-08 -4.809391e-08 -1.5204345e-07 2.5276958e-07 -388.74294 0 22000 -388.74294 -388.74294 2.818835e-09 2.1445741e-09 3.0037503e-09 3.3081806e-09 -388.74294 0 22084 -388.74294 -388.74294 9.8801918e-09 4.8247059e-09 6.0751246e-09 1.8740745e-08 -388.74294 0 Loop time of 1.0193 on 1 procs for 1023 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 = -388.73192467 -388.742936088 -388.742936088 Force two-norm initial, final = 1.16679 2.42944e-11 Force max component initial, final = 1.04973 2.23184e-11 Final line search alpha, max atom move = 1 2.23184e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88523 | 0.88523 | 0.88523 | 0.0 | 86.85 Neigh | 0.022705 | 0.022705 | 0.022705 | 0.0 | 2.23 Comm | 0.039139 | 0.039139 | 0.039139 | 0.0 | 3.84 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.09 Other | | 0.07112 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22084 -388.64876 -388.64876 495.93172 433.58546 172.40455 881.80515 -388.64876 0 22100 -388.65936 -388.65936 -170.05976 -104.64189 -65.492994 -340.04439 -388.65936 0 22200 -388.66343 -388.66343 -0.32938408 -32.20561 0.50915453 30.708304 -388.66343 0 22300 -388.66366 -388.66366 -0.2458901 0.029274599 -0.43590078 -0.33104411 -388.66366 0 22400 -388.66367 -388.66367 1.2989346 2.307918 0.19275833 1.3961274 -388.66367 0 22500 -388.66367 -388.66367 0.00034479125 -0.0083716172 0.00081102448 0.0085949665 -388.66367 0 22600 -388.66367 -388.66367 -3.9117234e-05 -0.0026430456 0.0028110456 -0.00028535177 -388.66367 0 22700 -388.66367 -388.66367 0.0034342415 0.0031146378 0.003518168 0.0036699185 -388.66367 0 22732 -388.66367 -388.66367 -0.00010297289 0.0027975484 -0.00412469 0.001018223 -388.66367 0 Loop time of 0.981599 on 1 procs for 648 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648759723 -388.663669295 -388.663669295 Force two-norm initial, final = 1.23215 7.35424e-06 Force max component initial, final = 1.05104 4.92277e-06 Final line search alpha, max atom move = 1 4.92277e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77238 | 0.77238 | 0.77238 | 0.0 | 78.69 Neigh | 0.11962 | 0.11962 | 0.11962 | 0.0 | 12.19 Comm | 0.017151 | 0.017151 | 0.017151 | 0.0 | 1.75 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.06 Other | | 0.07164 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22732 -388.59965 -388.59965 427.91879 426.68895 223.04156 634.02586 -388.59965 0 22800 -388.61607 -388.61607 -98.271425 -129.33051 38.425111 -203.90888 -388.61607 0 22900 -388.62156 -388.62156 -9.0657113 -19.345808 -5.7095743 -2.1417513 -388.62156 0 23000 -388.6217 -388.6217 2.9486162 -0.28400851 2.6196389 6.5102183 -388.6217 0 23100 -388.62172 -388.62172 0.38160578 0.4495141 0.32550517 0.36979807 -388.62172 0 23200 -388.62172 -388.62172 -0.89358803 -2.1685743 0.25649611 -0.76868591 -388.62172 0 23300 -388.62172 -388.62172 -0.44960449 -0.34147792 -0.54566354 -0.46167202 -388.62172 0 23400 -388.62172 -388.62172 -0.41454227 -0.48064294 -0.28947134 -0.47351253 -388.62172 0 23500 -388.62172 -388.62172 -0.58506985 -0.064188298 -1.3892574 -0.30176386 -388.62172 0 23600 -388.62172 -388.62172 -0.17381807 -0.42044228 -0.0033632569 -0.097648682 -388.62172 0 23700 -388.62172 -388.62172 -0.089536398 -0.11958936 -0.14419921 -0.0048206211 -388.62172 0 23800 -388.62172 -388.62172 -0.074903957 0.3723151 -0.1446307 -0.45239627 -388.62172 0 23900 -388.62172 -388.62172 -0.0030547835 0.02249855 -0.031560599 -0.00010230213 -388.62172 0 24000 -388.62172 -388.62172 6.2944596e-06 1.8595175e-05 2.8202722e-05 -2.7914519e-05 -388.62172 0 24070 -388.62172 -388.62172 3.0705573e-07 1.6290493e-07 -4.624979e-07 1.2207602e-06 -388.62172 0 Loop time of 2.32122 on 1 procs for 1338 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599646023 -388.621719667 -388.621719667 Force two-norm initial, final = 0.982674 6.50738e-09 Force max component initial, final = 0.756632 1.45631e-09 Final line search alpha, max atom move = 1 1.45631e-09 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9166 | 1.9166 | 1.9166 | 0.0 | 82.57 Neigh | 0.065144 | 0.065144 | 0.065144 | 0.0 | 2.81 Comm | 0.067941 | 0.067941 | 0.067941 | 0.0 | 2.93 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 0.06 Other | | 0.2698 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14156 Ave neighs/atom = 122.034 Neighbor list builds = 185 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24070 -388.60212 -388.60212 504.12015 455.85367 256.0488 800.45797 -388.60212 0 24100 -388.61406 -388.61406 -408.39211 -722.72385 -323.70107 -178.75143 -388.61406 0 24200 -388.61804 -388.61804 -3.9808882 -7.0477671 -6.8414407 1.9465432 -388.61804 0 24300 -388.61829 -388.61829 -16.720549 -24.409955 -29.483977 3.7322861 -388.61829 0 24400 -388.61831 -388.61831 -0.59687596 0.10386491 -0.38839582 -1.506097 -388.61831 0 24500 -388.61831 -388.61831 0.010627584 0.11975055 0.042501385 -0.13036918 -388.61831 0 24600 -388.61831 -388.61831 -0.013031369 -0.061010593 0.033436681 -0.011520196 -388.61831 0 24700 -388.61831 -388.61831 0.0096555567 0.0077432593 0.013196946 0.0080264644 -388.61831 0 24800 -388.61831 -388.61831 -2.0926646e-05 -0.0024507904 0.00062848786 0.0017595226 -388.61831 0 24852 -388.61831 -388.61831 0.00048916384 0.00035241981 0.00057309777 0.00054197395 -388.61831 0 Loop time of 1.07457 on 1 procs for 782 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.602122435 -388.618314296 -388.618314296 Force two-norm initial, final = 1.16548 1.37548e-06 Force max component initial, final = 0.957592 6.87137e-07 Final line search alpha, max atom move = 1 6.87137e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78851 | 0.78851 | 0.78851 | 0.0 | 73.38 Neigh | 0.098614 | 0.098614 | 0.098614 | 0.0 | 9.18 Comm | 0.058433 | 0.058433 | 0.058433 | 0.0 | 5.44 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.08 Other | | 0.128 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14124 ave 14124 max 14124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14124 Ave neighs/atom = 121.759 Neighbor list builds = 200 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24852 -388.63253 -388.63253 462.35115 568.67356 79.369847 739.01004 -388.63253 0 24900 -388.64224 -388.64224 81.486495 142.33017 73.763749 28.36557 -388.64224 0 25000 -388.64295 -388.64295 -7.0452381 -9.3244782 -8.8953076 -2.9159285 -388.64295 0 25100 -388.643 -388.643 2.2815369 3.0453041 3.4063651 0.39294142 -388.643 0 25200 -388.64301 -388.64301 1.8425455 3.2916297 0.2512772 1.9847297 -388.64301 0 25300 -388.64301 -388.64301 -0.078394566 0.41422551 -0.29085415 -0.35855506 -388.64301 0 25400 -388.64301 -388.64301 0.08239004 -0.23805931 0.07407471 0.41115472 -388.64301 0 25500 -388.64301 -388.64301 5.5322662e-05 0.0033460484 -0.0022828989 -0.00089718148 -388.64301 0 25558 -388.64301 -388.64301 1.7672798e-07 2.727128e-06 -4.8619278e-06 2.6649837e-06 -388.64301 0 Loop time of 1.09704 on 1 procs for 706 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.632531034 -388.643013133 -388.643013133 Force two-norm initial, final = 1.13432 2.07698e-07 Force max component initial, final = 0.885847 4.15289e-08 Final line search alpha, max atom move = 0.5 2.07644e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82305 | 0.82305 | 0.82305 | 0.0 | 75.02 Neigh | 0.10768 | 0.10768 | 0.10768 | 0.0 | 9.82 Comm | 0.042283 | 0.042283 | 0.042283 | 0.0 | 3.85 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.07 Other | | 0.1231 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14092 ave 14092 max 14092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14092 Ave neighs/atom = 121.483 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25558 -388.66527 -388.66527 204.54403 237.01912 71.961007 304.65196 -388.66527 0 25600 -388.66666 -388.66666 5.0653597 12.285419 -1.9355171 4.846177 -388.66666 0 25700 -388.6669 -388.6669 3.6088716 4.403715 0.55297861 5.8699213 -388.6669 0 25800 -388.6669 -388.6669 -0.72721759 -0.97739092 -0.78071293 -0.42354891 -388.6669 0 25900 -388.6669 -388.6669 -0.13065015 0.37753582 -0.67606025 -0.09342601 -388.6669 0 26000 -388.6669 -388.6669 0.050820871 0.048475769 0.046852548 0.057134296 -388.6669 0 26100 -388.6669 -388.6669 0.010259995 0.014538914 0.0088659074 0.0073751622 -388.6669 0 26169 -388.6669 -388.6669 -0.0030375333 0.0088078218 -0.01946353 0.0015431086 -388.6669 0 Loop time of 0.66637 on 1 procs for 611 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.665265929 -388.666902595 -388.666902595 Force two-norm initial, final = 0.478451 2.66821e-05 Force max component initial, final = 0.365662 2.33738e-05 Final line search alpha, max atom move = 1 2.33738e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5017 | 0.5017 | 0.5017 | 0.0 | 75.29 Neigh | 0.088435 | 0.088435 | 0.088435 | 0.0 | 13.27 Comm | 0.018753 | 0.018753 | 0.018753 | 0.0 | 2.81 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.05667 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14092 ave 14092 max 14092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14092 Ave neighs/atom = 121.483 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26169 -388.68052 -388.68052 127.29682 149.35642 45.045166 187.48888 -388.68052 0 26200 -388.681 -388.681 -11.836754 -13.1138 -13.222627 -9.1738349 -388.681 0 26300 -388.68109 -388.68109 1.4783465 1.5440923 4.4732562 -1.582309 -388.68109 0 26400 -388.6811 -388.6811 0.0032941572 0.023881742 -0.0081246174 -0.0058746524 -388.6811 0 26500 -388.6811 -388.6811 -0.0037566517 0.0037704907 -0.011474301 -0.0035661445 -388.6811 0 26600 -388.6811 -388.6811 4.2773056e-05 2.2452562e-05 8.3847339e-05 2.2019267e-05 -388.6811 0 26624 -388.6811 -388.6811 7.087895e-05 5.8579033e-05 8.4057859e-05 6.9999958e-05 -388.6811 0 Loop time of 0.793168 on 1 procs for 455 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.680521203 -388.681097299 -388.681097299 Force two-norm initial, final = 0.297137 1.78974e-07 Force max component initial, final = 0.225143 1.00972e-07 Final line search alpha, max atom move = 1 1.00972e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62341 | 0.62341 | 0.62341 | 0.0 | 78.60 Neigh | 0.077886 | 0.077886 | 0.077886 | 0.0 | 9.82 Comm | 0.034463 | 0.034463 | 0.034463 | 0.0 | 4.35 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.07 Other | | 0.05679 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14092 ave 14092 max 14092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14092 Ave neighs/atom = 121.483 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26624 -388.68265 -388.68265 13.944018 16.454766 4.954481 20.422807 -388.68265 0 26700 -388.68266 -388.68266 1.3638658 1.7448643 0.86915321 1.4775798 -388.68266 0 26800 -388.68266 -388.68266 0.72335299 0.58969027 0.59626538 0.98410333 -388.68266 0 26900 -388.68266 -388.68266 0.26000568 0.25765013 0.15708925 0.36527767 -388.68266 0 27000 -388.68266 -388.68266 -0.0099752496 -0.0090402623 -0.044776274 0.023890788 -388.68266 0 27100 -388.68266 -388.68266 -0.0026812555 -0.002976378 -0.0022952464 -0.0027721421 -388.68266 0 27200 -388.68266 -388.68266 -3.2441424e-07 4.8889664e-07 -3.3294357e-06 1.8672963e-06 -388.68266 0 27300 -388.68266 -388.68266 -3.8872136e-07 -4.2977063e-07 -2.3489397e-07 -5.0149947e-07 -388.68266 0 27400 -388.68266 -388.68266 -1.1615746e-08 -1.0908029e-08 -1.1180526e-08 -1.2758683e-08 -388.68266 0 27500 -388.68266 -388.68266 6.2390393e-09 5.101106e-09 5.4958387e-09 8.1201734e-09 -388.68266 0 27506 -388.68266 -388.68266 -3.1845171e-10 -2.4460542e-09 -2.2155359e-09 3.706235e-09 -388.68266 0 Loop time of 1.41174 on 1 procs for 882 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682651024 -388.682657656 -388.682657656 Force two-norm initial, final = 0.0325143 7.10703e-12 Force max component initial, final = 0.0245313 4.45186e-12 Final line search alpha, max atom move = 1 4.45186e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2133 | 1.2133 | 1.2133 | 0.0 | 85.94 Neigh | 0.0045695 | 0.0045695 | 0.0045695 | 0.0 | 0.32 Comm | 0.058483 | 0.058483 | 0.058483 | 0.0 | 4.14 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.07 Other | | 0.1342 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14092 ave 14092 max 14092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14092 Ave neighs/atom = 121.483 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 : 27506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27506 -388.67097 -388.67097 -101.23966 -120.01591 -35.962003 -147.74106 -388.67097 0 27600 -388.67132 -388.67132 -5.6582716 -3.7131781 -3.4149417 -9.846695 -388.67132 0 27700 -388.67133 -388.67133 -0.016109705 -0.020568123 0.0016459718 -0.029406964 -388.67133 0 27800 -388.67133 -388.67133 0.00035150052 0.00025252277 0.0016804088 -0.00087843003 -388.67133 0 27900 -388.67133 -388.67133 -2.8460529e-05 7.1392364e-05 0.00014289569 -0.00029966965 -388.67133 0 27970 -388.67133 -388.67133 3.2296762e-06 2.3594244e-06 4.1286635e-06 3.2009408e-06 -388.67133 0 Loop time of 0.784816 on 1 procs for 464 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.670967063 -388.671325196 -388.671325196 Force two-norm initial, final = 0.23596 6.9964e-09 Force max component initial, final = 0.177467 4.95811e-09 Final line search alpha, max atom move = 1 4.95811e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61652 | 0.61652 | 0.61652 | 0.0 | 78.56 Neigh | 0.021493 | 0.021493 | 0.021493 | 0.0 | 2.74 Comm | 0.013328 | 0.013328 | 0.013328 | 0.0 | 1.70 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.07 Other | | 0.1329 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14092 ave 14092 max 14092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14092 Ave neighs/atom = 121.483 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27970 -388.64813 -388.64813 -171.4604 -204.09287 -61.832442 -248.45588 -388.64813 0 28000 -388.64908 -388.64908 2.3636399 -13.848646 15.526143 5.4134231 -388.64908 0 28100 -388.6493 -388.6493 -5.2254921 -8.0547643 -9.3389615 1.7172496 -388.6493 0 28200 -388.64931 -388.64931 -2.3012232 -4.4060292 -2.6758454 0.17820502 -388.64931 0 28300 -388.64931 -388.64931 -2.4302998 -2.5469993 0.38285437 -5.1267545 -388.64931 0 28400 -388.64931 -388.64931 -0.76268173 -0.33218966 -1.0672835 -0.88857199 -388.64931 0 28500 -388.64931 -388.64931 -0.34218908 -0.49061512 -0.26146746 -0.27448467 -388.64931 0 28600 -388.64931 -388.64931 -0.25357627 -0.34998752 -0.1043666 -0.30637468 -388.64931 0 28700 -388.64931 -388.64931 -0.0005395673 0.002293198 0.00043818835 -0.0043500882 -388.64931 0 28800 -388.64931 -388.64931 0.00034258871 0.0026621276 -0.0029445705 0.001310209 -388.64931 0 28900 -388.64931 -388.64931 -0.00011564563 -0.0001055337 -0.00013182571 -0.00010957749 -388.64931 0 29000 -388.64931 -388.64931 5.1183905e-07 3.0250301e-06 -1.3803216e-06 -1.0919133e-07 -388.64931 0 29100 -388.64931 -388.64931 1.8324588e-07 -2.4523028e-08 4.8003858e-07 9.4222085e-08 -388.64931 0 29200 -388.64931 -388.64931 1.2974045e-09 1.1059425e-09 1.5941169e-09 1.1921541e-09 -388.64931 0 29215 -388.64931 -388.64931 4.4527749e-09 1.0130403e-08 6.9353161e-09 -3.7073941e-09 -388.64931 0 Loop time of 1.95653 on 1 procs for 1245 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.64813327 -388.649313483 -388.649313483 Force two-norm initial, final = 0.398712 1.55183e-11 Force max component initial, final = 0.29838 1.21628e-11 Final line search alpha, max atom move = 1 1.21628e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 84.86 Neigh | 0.045362 | 0.045362 | 0.045362 | 0.0 | 2.32 Comm | 0.044191 | 0.044191 | 0.044191 | 0.0 | 2.26 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.07 Other | | 0.2051 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14092 ave 14092 max 14092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14092 Ave neighs/atom = 121.483 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29215 -388.61962 -388.61962 -264.24938 -350.31439 -77.934737 -364.49902 -388.61962 0 29300 -388.62274 -388.62274 -2.791183 -2.1579664 -3.4799682 -2.7356144 -388.62274 0 29400 -388.62299 -388.62299 -0.7631698 -1.331442 -0.38258363 -0.57548379 -388.62299 0 29500 -388.623 -388.623 0.58950986 0.68956556 0.48798897 0.59097504 -388.623 0 29600 -388.623 -388.623 0.038002417 0.035687144 0.035936992 0.042383116 -388.623 0 29700 -388.623 -388.623 0.00061307099 0.00070873265 0.00050293136 0.00062754898 -388.623 0 29800 -388.623 -388.623 1.2089182e-05 7.1380866e-07 2.0627572e-05 1.4926164e-05 -388.623 0 29890 -388.623 -388.623 9.0780339e-08 5.3330554e-07 -1.204446e-08 -2.4892006e-07 -388.623 0 Loop time of 1.16339 on 1 procs for 675 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619623062 -388.62299517 -388.62299517 Force two-norm initial, final = 0.621896 8.55455e-10 Force max component initial, final = 0.437552 6.39925e-10 Final line search alpha, max atom move = 1 6.39925e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88608 | 0.88608 | 0.88608 | 0.0 | 76.16 Neigh | 0.095783 | 0.095783 | 0.095783 | 0.0 | 8.23 Comm | 0.048412 | 0.048412 | 0.048412 | 0.0 | 4.16 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.07 Other | | 0.1322 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14108 ave 14108 max 14108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14108 Ave neighs/atom = 121.621 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29890 -388.60046 -388.60046 -346.38539 -481.39307 -80.956465 -476.80664 -388.60046 0 29900 -388.60412 -388.60412 -114.98275 -284.47302 138.07981 -198.55503 -388.60412 0 30000 -388.60662 -388.60662 -1.723176 -0.064382561 0.25410164 -5.3592472 -388.60662 0 30100 -388.61238 -388.61238 -6.0558704 -2.4607699 -11.085361 -4.6214805 -388.61238 0 30200 -388.61276 -388.61276 -11.379128 -5.2564824 -18.620129 -10.260773 -388.61276 0 30300 -388.61277 -388.61277 2.3782743 4.46808 2.2776581 0.38908477 -388.61277 0 30400 -388.61277 -388.61277 0.83249556 0.62423505 0.5095866 1.363665 -388.61277 0 30500 -388.61277 -388.61277 0.71587196 1.2399646 0.44341552 0.46423579 -388.61277 0 30600 -388.61277 -388.61277 -1.124055 -0.97669429 -1.1404433 -1.2550275 -388.61277 0 30700 -388.61277 -388.61277 -0.052616546 -0.12756016 0.1078946 -0.13818408 -388.61277 0 30800 -388.61277 -388.61277 0.013167018 -0.25368384 -0.14670468 0.43988956 -388.61277 0 30900 -388.61277 -388.61277 0.018670584 -0.0866121 0.011613495 0.13101036 -388.61277 0 31000 -388.61277 -388.61277 -0.00055519481 -0.0056002922 -0.0056158839 0.0095505916 -388.61277 0 31100 -388.61277 -388.61277 -0.002059822 -0.0021294094 -0.002744915 -0.0013051416 -388.61277 0 31131 -388.61277 -388.61277 0.0015260564 -0.0001374085 0.0028318229 0.001883755 -388.61277 0 Loop time of 2.03396 on 1 procs for 1241 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 = -388.60045574 -388.612772367 -388.612772367 Force two-norm initial, final = 0.829415 4.08433e-06 Force max component initial, final = 0.577398 3.3853e-06 Final line search alpha, max atom move = 1 3.3853e-06 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5449 | 1.5449 | 1.5449 | 0.0 | 75.96 Neigh | 0.14468 | 0.14468 | 0.14468 | 0.0 | 7.11 Comm | 0.050256 | 0.050256 | 0.050256 | 0.0 | 2.47 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.033121 | 0.033121 | 0.033121 | 0.0 | 1.63 Other | | 0.2607 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14204 ave 14204 max 14204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14204 Ave neighs/atom = 122.448 Neighbor list builds = 192 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31131 -388.63587 -388.63587 -489.85377 -405.97447 -281.59332 -781.99353 -388.63587 0 31200 -388.65353 -388.65353 -18.291215 -12.950186 -24.620971 -17.302489 -388.65353 0 31300 -388.65459 -388.65459 -1.85139 -2.9543718 -0.33682111 -2.262977 -388.65459 0 31400 -388.65461 -388.65461 0.44037053 0.77981127 0.17308848 0.36821185 -388.65461 0 31500 -388.65461 -388.65461 0.0050785907 0.0053748597 -0.012012541 0.021873454 -388.65461 0 31600 -388.65461 -388.65461 0.061186062 0.17995362 -0.066310571 0.069915142 -388.65461 0 31700 -388.65461 -388.65461 -0.073004706 -0.050434178 -0.21003998 0.041460038 -388.65461 0 31800 -388.65461 -388.65461 0.008720451 0.047359507 -0.037143273 0.015945119 -388.65461 0 31900 -388.65461 -388.65461 0.00018082081 0.0055932895 -0.001871083 -0.0031797441 -388.65461 0 32000 -388.65461 -388.65461 7.7484512e-05 0.00010116552 -0.00070940413 0.00084069215 -388.65461 0 32100 -388.65461 -388.65461 6.5228907e-06 4.2493282e-06 -2.6987619e-06 1.8018106e-05 -388.65461 0 32200 -388.65461 -388.65461 2.5699448e-09 4.2590652e-09 3.604799e-09 -1.5402978e-10 -388.65461 0 32300 -388.65461 -388.65461 1.5271338e-08 5.3454767e-08 -3.1038419e-10 -7.3303681e-09 -388.65461 0 32400 -388.65461 -388.65461 4.1228198e-09 3.4718448e-09 1.9489672e-10 8.7017178e-09 -388.65461 0 32426 -388.65461 -388.65461 6.6744301e-09 1.5807463e-09 3.2925318e-09 1.5150012e-08 -388.65461 0 Loop time of 1.90779 on 1 procs for 1295 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635873355 -388.654610948 -388.654610948 Force two-norm initial, final = 1.12951 2.11294e-11 Force max component initial, final = 0.935126 1.81163e-11 Final line search alpha, max atom move = 1 1.81163e-11 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5412 | 1.5412 | 1.5412 | 0.0 | 80.79 Neigh | 0.043939 | 0.043939 | 0.043939 | 0.0 | 2.30 Comm | 0.0859 | 0.0859 | 0.0859 | 0.0 | 4.50 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.08 Other | | 0.2349 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32426 -388.71054 -388.71054 -485.10855 -408.86708 -218.79648 -827.66209 -388.71054 0 32500 -388.72447 -388.72447 81.370098 66.728595 77.634303 99.747396 -388.72447 0 32600 -388.7255 -388.7255 39.983977 33.51358 36.467958 49.970392 -388.7255 0 32700 -388.72559 -388.72559 0.69835947 0.76472875 0.71441551 0.61593413 -388.72559 0 32800 -388.72559 -388.72559 -1.7286712 -1.7314647 -1.3762764 -2.0782725 -388.72559 0 32900 -388.7256 -388.7256 -0.23338606 -0.13378351 -0.17126592 -0.39510874 -388.7256 0 33000 -388.7256 -388.7256 -0.4448754 -0.64286897 -0.39586086 -0.29589639 -388.7256 0 33100 -388.7256 -388.7256 -0.40280051 -0.47517023 -0.63232995 -0.10090135 -388.7256 0 33200 -388.7256 -388.7256 -0.00075348565 0.0033661796 -0.00027054296 -0.0053560936 -388.7256 0 33300 -388.7256 -388.7256 -0.00012470919 0.00011813443 0.00014033899 -0.000632601 -388.7256 0 33400 -388.7256 -388.7256 -2.3447596e-05 -3.3551742e-05 -1.9982531e-05 -1.6808515e-05 -388.7256 0 33436 -388.7256 -388.7256 -8.1395502e-05 -0.00016141435 -4.0038112e-05 -4.2734044e-05 -388.7256 0 Loop time of 1.87082 on 1 procs for 1010 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.710539957 -388.725596235 -388.725596235 Force two-norm initial, final = 1.16174 2.07644e-07 Force max component initial, final = 0.988212 1.92482e-07 Final line search alpha, max atom move = 1 1.92482e-07 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.415 | 1.415 | 1.415 | 0.0 | 75.63 Neigh | 0.17071 | 0.17071 | 0.17071 | 0.0 | 9.12 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 5.85 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.06 Other | | 0.1742 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 242 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33436 -388.80951 -388.80951 -350.90176 -298.6088 -151.94728 -602.14922 -388.80951 0 33500 -388.81965 -388.81965 -16.174842 -10.113541 -17.386184 -21.0248 -388.81965 0 33600 -388.82007 -388.82007 2.4305674 2.5657481 4.171102 0.55485202 -388.82007 0 33700 -388.82008 -388.82008 -1.1515226 -2.3177514 -1.2700747 0.13325838 -388.82008 0 33800 -388.82008 -388.82008 -0.24378877 -0.76870868 0.48929682 -0.45195444 -388.82008 0 33900 -388.82008 -388.82008 -0.019018713 -0.022626353 -0.017558932 -0.016870855 -388.82008 0 34000 -388.82008 -388.82008 -0.00067226342 -0.0003308006 -0.0016890089 3.0192829e-06 -388.82008 0 34100 -388.82008 -388.82008 -5.6926928e-08 -3.804066e-08 -2.8453254e-07 1.5179242e-07 -388.82008 0 34162 -388.82008 -388.82008 -5.1574241e-08 -1.6396692e-07 -4.9441644e-08 5.8685846e-08 -388.82008 0 Loop time of 1.29762 on 1 procs for 726 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.809511102 -388.820080535 -388.820080535 Force two-norm initial, final = 0.861492 3.91553e-10 Force max component initial, final = 0.718058 1.95359e-10 Final line search alpha, max atom move = 1 1.95359e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0157 | 1.0157 | 1.0157 | 0.0 | 78.28 Neigh | 0.054377 | 0.054377 | 0.054377 | 0.0 | 4.19 Comm | 0.062798 | 0.062798 | 0.062798 | 0.0 | 4.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.06 Other | | 0.1637 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34162 -388.91762 -388.91762 -328.20318 -194.82796 -88.164867 -701.61672 -388.91762 0 34200 -388.92845 -388.92845 6.0882447 8.205327 -8.8176176 18.877025 -388.92845 0 34300 -388.93035 -388.93035 9.5724771 5.8933693 1.3258008 21.498261 -388.93035 0 34400 -388.93038 -388.93038 -0.17821684 0.69835668 -1.5212318 0.28822459 -388.93038 0 34500 -388.93039 -388.93039 0.44932671 0.80764557 0.68738751 -0.14705293 -388.93039 0 34600 -388.93039 -388.93039 -0.0049564774 -0.0057883228 -0.015802753 0.0067216435 -388.93039 0 34700 -388.93039 -388.93039 -0.00058961209 0.0011148322 0.0029066321 -0.0057903006 -388.93039 0 34751 -388.93039 -388.93039 -0.015172675 -0.0056113991 -0.020203736 -0.019702891 -388.93039 0 Loop time of 1.04739 on 1 procs for 589 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.917624278 -388.930389432 -388.930389432 Force two-norm initial, final = 0.913809 3.53254e-05 Force max component initial, final = 0.835962 2.40437e-05 Final line search alpha, max atom move = 1 2.40437e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78542 | 0.78542 | 0.78542 | 0.0 | 74.99 Neigh | 0.1236 | 0.1236 | 0.1236 | 0.0 | 11.80 Comm | 0.019205 | 0.019205 | 0.019205 | 0.0 | 1.83 Output | 0.013355 | 0.013355 | 0.013355 | 0.0 | 1.28 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.06 Other | | 0.1052 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34751 -389.04425 -389.04425 -410.26761 -257.08418 -128.47051 -845.24815 -389.04425 0 34800 -389.05647 -389.05647 4.8150002 4.3033703 3.0371009 7.1045295 -389.05647 0 34900 -389.05724 -389.05724 4.0428499 6.1445886 -0.66594256 6.6499037 -389.05724 0 35000 -389.05727 -389.05727 -4.6682162 -5.1599692 -3.3089687 -5.5357107 -389.05727 0 35100 -389.05727 -389.05727 -0.051643304 -0.056579298 -0.046355518 -0.051995097 -389.05727 0 35200 -389.05727 -389.05727 8.7899665e-05 0.00040270291 -7.3180185e-05 -6.5823733e-05 -389.05727 0 35300 -389.05727 -389.05727 0.00016938897 0.00024233033 5.155783e-05 0.00021427876 -389.05727 0 35400 -389.05727 -389.05727 1.6338731e-08 -1.1503317e-07 6.2440998e-08 1.0160837e-07 -389.05727 0 35500 -389.05727 -389.05727 1.0510551e-08 1.3030309e-08 6.6838134e-09 1.181753e-08 -389.05727 0 35600 -389.05727 -389.05727 7.2807556e-09 1.2729411e-08 1.4361552e-09 7.6767004e-09 -389.05727 0 35618 -389.05727 -389.05727 -8.2757111e-11 -2.4381916e-10 -3.4723443e-10 3.4278225e-10 -389.05727 0 Loop time of 1.51108 on 1 procs for 867 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.04425486 -389.057268464 -389.057268464 Force two-norm initial, final = 1.10605 2.59128e-12 Force max component initial, final = 1.00609 6.49883e-13 Final line search alpha, max atom move = 1 6.49883e-13 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2462 | 1.2462 | 1.2462 | 0.0 | 82.47 Neigh | 0.07109 | 0.07109 | 0.07109 | 0.0 | 4.70 Comm | 0.041652 | 0.041652 | 0.041652 | 0.0 | 2.76 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.07 Other | | 0.151 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35618 -389.18616 -389.18616 -370.4794 -217.58472 -126.69857 -767.15492 -389.18616 0 35700 -389.19581 -389.19581 -22.777782 -41.653076 -22.030607 -4.6496612 -389.19581 0 35800 -389.19609 -389.19609 1.3471877 -0.67867975 1.1496958 3.5705472 -389.19609 0 35900 -389.19609 -389.19609 0.34272085 0.87652717 0.88141022 -0.72977483 -389.19609 0 36000 -389.19609 -389.19609 0.17965019 -0.032106489 -0.80079256 1.3718496 -389.19609 0 36100 -389.19609 -389.19609 0.011426522 -0.02196619 -0.0044559943 0.060701751 -389.19609 0 36200 -389.19609 -389.19609 0.018861656 0.023336352 0.016776628 0.016471989 -389.19609 0 36300 -389.19609 -389.19609 0.00029458243 -8.6780159e-05 0.000483219 0.00048730844 -389.19609 0 36400 -389.19609 -389.19609 2.3902905e-08 2.5302786e-06 4.7991493e-06 -7.2577192e-06 -389.19609 0 36500 -389.19609 -389.19609 -2.0315601e-08 -2.1591217e-08 -2.2605066e-08 -1.675052e-08 -389.19609 0 36537 -389.19609 -389.19609 8.4897214e-09 6.5061751e-09 1.0286929e-08 8.6760601e-09 -389.19609 0 Loop time of 1.42232 on 1 procs for 919 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186161285 -389.196088851 -389.196088851 Force two-norm initial, final = 1.00957 1.93741e-11 Force max component initial, final = 0.912275 1.2225e-11 Final line search alpha, max atom move = 1 1.2225e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 84.32 Neigh | 0.069675 | 0.069675 | 0.069675 | 0.0 | 4.90 Comm | 0.042739 | 0.042739 | 0.042739 | 0.0 | 3.00 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.07 Other | | 0.1094 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 111 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36537 -389.32481 -389.32481 -238.32299 -41.807817 -47.707973 -625.45317 -389.32481 0 36600 -389.33162 -389.33162 8.7184818 19.752977 -8.3247122 14.727181 -389.33162 0 36700 -389.33183 -389.33183 -0.096500162 0.05001353 -0.22691213 -0.11260189 -389.33183 0 36800 -389.33183 -389.33183 -1.2429116 -1.8183941 -0.41905655 -1.4912841 -389.33183 0 36900 -389.33183 -389.33183 -0.033122787 -0.6049399 -0.03906103 0.54463256 -389.33183 0 37000 -389.33183 -389.33183 0.0074334329 0.0065558523 0.0080852585 0.0076591879 -389.33183 0 37100 -389.33183 -389.33183 0.00011836989 0.00013814661 0.00010437902 0.00011258405 -389.33183 0 37159 -389.33183 -389.33183 -1.6635638e-07 4.1919797e-06 -2.5180063e-06 -2.1730426e-06 -389.33183 0 Loop time of 0.707579 on 1 procs for 622 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32481305 -389.331832939 -389.331832939 Force two-norm initial, final = 0.796558 1.45073e-08 Force max component initial, final = 0.743267 4.9781e-09 Final line search alpha, max atom move = 1 4.9781e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55177 | 0.55177 | 0.55177 | 0.0 | 77.98 Neigh | 0.050488 | 0.050488 | 0.050488 | 0.0 | 7.14 Comm | 0.047954 | 0.047954 | 0.047954 | 0.0 | 6.78 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.10 Other | | 0.05652 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37159 -389.44777 -389.44777 -131.61062 85.1984 -3.6916843 -476.33856 -389.44777 0 37200 -389.45219 -389.45219 -1.4126518 -4.2953429 1.5752031 -1.5178155 -389.45219 0 37300 -389.45246 -389.45246 7.1773113 8.2032141 4.4969892 8.8317308 -389.45246 0 37400 -389.45247 -389.45247 1.0467515 1.0566007 0.45675781 1.6268959 -389.45247 0 37500 -389.45247 -389.45247 -0.49221383 -0.23711516 -0.95043683 -0.2890895 -389.45247 0 37600 -389.45247 -389.45247 -0.076005029 -0.057015858 -0.16069776 -0.010301474 -389.45247 0 37700 -389.45247 -389.45247 -0.00013761515 -0.00054384123 0.00047905963 -0.00034806385 -389.45247 0 37800 -389.45247 -389.45247 -2.31031e-06 -5.1842532e-06 -1.8370633e-05 1.6623956e-05 -389.45247 0 37900 -389.45247 -389.45247 9.723327e-08 5.7255821e-08 4.1513393e-07 -1.8068994e-07 -389.45247 0 38000 -389.45247 -389.45247 2.9906044e-08 1.8485439e-08 4.2466763e-08 2.876593e-08 -389.45247 0 38008 -389.45247 -389.45247 6.2747437e-09 3.9646375e-09 1.3097183e-08 1.7624104e-09 -389.45247 0 Loop time of 1.21041 on 1 procs for 849 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447772764 -389.452469123 -389.452469123 Force two-norm initial, final = 0.618533 1.83043e-11 Force max component initial, final = 0.565819 1.55536e-11 Final line search alpha, max atom move = 1 1.55536e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92352 | 0.92352 | 0.92352 | 0.0 | 76.30 Neigh | 0.084605 | 0.084605 | 0.084605 | 0.0 | 6.99 Comm | 0.081236 | 0.081236 | 0.081236 | 0.0 | 6.71 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.013139 | 0.013139 | 0.013139 | 0.0 | 1.09 Other | | 0.1077 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38008 -389.54593 -389.54593 -104.44448 95.129768 16.126325 -424.58952 -389.54593 0 38100 -389.54868 -389.54868 2.165383 -0.6916878 2.6449314 4.5429053 -389.54868 0 38200 -389.5487 -389.5487 0.58320625 -0.32061127 0.066421835 2.0038082 -389.5487 0 38300 -389.5487 -389.5487 0.19919555 0.17754637 0.2145986 0.2054417 -389.5487 0 38400 -389.5487 -389.5487 -0.0027492394 -0.013488312 0.0032735964 0.0019669971 -389.5487 0 38500 -389.5487 -389.5487 -9.3942098e-06 -1.8664913e-05 1.2349148e-05 -2.1866864e-05 -389.5487 0 38600 -389.5487 -389.5487 -1.6870562e-07 -2.2069291e-07 -3.9859979e-07 1.1317585e-07 -389.5487 0 38700 -389.5487 -389.5487 -1.3263184e-08 1.4690105e-07 -2.0606917e-07 1.9378565e-08 -389.5487 0 38800 -389.5487 -389.5487 2.7655122e-08 2.1803621e-08 4.2943713e-08 1.8218032e-08 -389.5487 0 38881 -389.5487 -389.5487 -7.641865e-09 -1.6136636e-08 -1.3914705e-08 7.1257457e-09 -389.5487 0 Loop time of 1.4293 on 1 procs for 873 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545931882 -389.548704405 -389.548704405 Force two-norm initial, final = 0.546353 3.42357e-11 Force max component initial, final = 0.504211 1.91538e-11 Final line search alpha, max atom move = 1 1.91538e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1912 | 1.1912 | 1.1912 | 0.0 | 83.34 Neigh | 0.04561 | 0.04561 | 0.04561 | 0.0 | 3.19 Comm | 0.036242 | 0.036242 | 0.036242 | 0.0 | 2.54 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.07 Other | | 0.1552 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38881 -389.61192 -389.61192 -117.15355 6.2740462 32.5664 -390.30108 -389.61192 0 38900 -389.61331 -389.61331 -7.233877 -8.6773105 -25.501212 12.476891 -389.61331 0 39000 -389.61355 -389.61355 -0.82782681 -0.8984021 -0.79182577 -0.79325254 -389.61355 0 39100 -389.61355 -389.61355 -0.0019955777 0.01048161 -0.00029391737 -0.016174426 -389.61355 0 39200 -389.61355 -389.61355 -0.00088345368 0.003657461 0.0065627354 -0.012870557 -389.61355 0 39290 -389.61355 -389.61355 -0.00015309576 -0.00050523961 6.6208154e-05 -2.0255825e-05 -389.61355 0 Loop time of 0.735033 on 1 procs for 409 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611919356 -389.613553722 -389.613553722 Force two-norm initial, final = 0.479334 6.27071e-07 Force max component initial, final = 0.463429 5.99705e-07 Final line search alpha, max atom move = 1 5.99705e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62394 | 0.62394 | 0.62394 | 0.0 | 84.89 Neigh | 0.048519 | 0.048519 | 0.048519 | 0.0 | 6.60 Comm | 0.013042 | 0.013042 | 0.013042 | 0.0 | 1.77 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.07 Other | | 0.04896 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39290 -389.64802 -389.64802 -57.629354 -46.428983 42.387338 -168.84642 -389.64802 0 39300 -389.64822 -389.64822 1.0313883 12.259828 69.225643 -78.391306 -389.64822 0 39400 -389.6483 -389.6483 -2.6592686 -2.0950437 -5.0319695 -0.85079262 -389.6483 0 39500 -389.6483 -389.6483 -0.37486103 -0.48029059 -0.059416415 -0.5848761 -389.6483 0 39600 -389.6483 -389.6483 -0.40971861 -0.92684219 -0.22057752 -0.081736122 -389.6483 0 39700 -389.6483 -389.6483 -0.047754171 -0.068807386 -0.048554344 -0.025900781 -389.6483 0 39800 -389.6483 -389.6483 0.00018746587 -0.0074311714 -0.0033965434 0.011390112 -389.6483 0 39900 -389.6483 -389.6483 2.9369873e-05 -0.00036552485 -0.00054101261 0.00099464707 -389.6483 0 40000 -389.6483 -389.6483 0.00047172639 0.00045299715 0.00051154974 0.00045063228 -389.6483 0 40035 -389.6483 -389.6483 -4.3962842e-07 2.5773648e-06 3.2655987e-06 -7.1618488e-06 -389.6483 0 Loop time of 1.28594 on 1 procs for 745 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648015801 -389.648297833 -389.648297833 Force two-norm initial, final = 0.218775 3.99942e-08 Force max component initial, final = 0.20045 8.50323e-09 Final line search alpha, max atom move = 1 8.50323e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 81.23 Neigh | 0.093781 | 0.093781 | 0.093781 | 0.0 | 7.29 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 1.67 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.07 Other | | 0.1251 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40035 -389.65794 -389.65794 -11.710399 -55.986907 58.859079 -38.003368 -389.65794 0 40100 -389.65796 -389.65796 0.051968862 -0.21029327 -0.014257742 0.3804576 -389.65796 0 40200 -389.65796 -389.65796 0.043663437 -0.0965881 0.143832 0.083746412 -389.65796 0 40300 -389.65796 -389.65796 0.063428971 -0.13404669 0.22560766 0.098725945 -389.65796 0 40400 -389.65796 -389.65796 0.0081498438 0.0057770882 -0.0062517636 0.024924207 -389.65796 0 40500 -389.65796 -389.65796 0.00030929899 9.6689486e-05 0.00024166949 0.00058953799 -389.65796 0 40600 -389.65796 -389.65796 3.1336433e-06 7.4414968e-05 -8.2866777e-05 1.7852739e-05 -389.65796 0 40700 -389.65796 -389.65796 -1.8810624e-09 -1.0372505e-07 4.3615698e-08 5.4466166e-08 -389.65796 0 40800 -389.65796 -389.65796 2.2169004e-09 -4.7344434e-09 -3.301434e-09 1.4686579e-08 -389.65796 0 40828 -389.65796 -389.65796 5.9001087e-09 2.8362802e-09 1.082898e-08 4.0350658e-09 -389.65796 0 Loop time of 0.948888 on 1 procs for 793 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.657942752 -389.657960662 -389.657960662 Force two-norm initial, final = 0.106845 1.5674e-11 Force max component initial, final = 0.0698704 1.28534e-11 Final line search alpha, max atom move = 1 1.28534e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85844 | 0.85844 | 0.85844 | 0.0 | 90.47 Neigh | 0.0030336 | 0.0030336 | 0.0030336 | 0.0 | 0.32 Comm | 0.030094 | 0.030094 | 0.030094 | 0.0 | 3.17 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.07 Other | | 0.05649 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 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 : 40828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40828 -389.65443 -389.65443 3.5291715 1.2706 -3.9115703 13.228485 -389.65443 0 40900 -389.65443 -389.65443 -0.020340041 0.092139814 0.078498369 -0.23165831 -389.65443 0 41000 -389.65443 -389.65443 -7.6706353e-05 0.0077632821 -0.0054128436 -0.0025805575 -389.65443 0 41100 -389.65443 -389.65443 1.8838395e-05 0.00012034131 4.56648e-05 -0.00010949093 -389.65443 0 41200 -389.65443 -389.65443 3.7029406e-07 1.4099391e-07 -3.6934545e-07 1.3392337e-06 -389.65443 0 41300 -389.65443 -389.65443 -1.4522897e-07 -8.1674354e-08 -1.605681e-07 -1.9344444e-07 -389.65443 0 41400 -389.65443 -389.65443 -7.3999989e-09 -2.2441073e-08 -2.816974e-09 3.0580505e-09 -389.65443 0 41446 -389.65443 -389.65443 -1.4963229e-08 -9.2066578e-09 -2.6567349e-08 -9.1156798e-09 -389.65443 0 Loop time of 0.418443 on 1 procs for 618 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.654429052 -389.654430461 -389.654430461 Force two-norm initial, final = 0.0167095 3.97135e-11 Force max component initial, final = 0.015703 3.15375e-11 Final line search alpha, max atom move = 1 3.15375e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36165 | 0.36165 | 0.36165 | 0.0 | 86.43 Neigh | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 0.36 Comm | 0.012927 | 0.012927 | 0.012927 | 0.0 | 3.09 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.12 Other | | 0.04176 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41446 -389.64307 -389.64307 12.510051 -76.368027 69.688628 44.209551 -389.64307 0 41500 -389.64309 -389.64309 0.35292113 0.72678784 0.31816557 0.013809975 -389.64309 0 41600 -389.64309 -389.64309 0.19291298 0.082717798 0.28393222 0.21208892 -389.64309 0 41700 -389.64309 -389.64309 0.10883503 0.53606675 0.094791263 -0.30435292 -389.64309 0 41800 -389.64309 -389.64309 -0.099591326 -0.1199563 -0.11369911 -0.065118567 -389.64309 0 41900 -389.64309 -389.64309 0.00052799466 0.0022730971 0.0026166432 -0.0033057564 -389.64309 0 42000 -389.64309 -389.64309 9.3647454e-07 1.6930379e-05 -7.0014003e-06 -7.1195555e-06 -389.64309 0 42100 -389.64309 -389.64309 9.2152717e-08 -7.6602876e-08 1.4066742e-07 2.1239361e-07 -389.64309 0 42200 -389.64309 -389.64309 7.7086368e-09 4.9978863e-08 -1.28231e-08 -1.4029853e-08 -389.64309 0 42300 -389.64309 -389.64309 -7.5161818e-09 -1.2168512e-08 -8.0058827e-09 -2.3741504e-09 -389.64309 0 42317 -389.64309 -389.64309 -1.3572362e-09 -2.1714086e-09 9.0030699e-09 -1.090337e-08 -389.64309 0 Loop time of 0.785745 on 1 procs for 871 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.64306723 -389.64309208 -389.64309208 Force two-norm initial, final = 0.133853 1.76626e-11 Force max component initial, final = 0.0906539 1.29426e-11 Final line search alpha, max atom move = 1 1.29426e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67131 | 0.67131 | 0.67131 | 0.0 | 85.44 Neigh | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.18 Comm | 0.031411 | 0.031411 | 0.031411 | 0.0 | 4.00 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.11 Other | | 0.08054 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 42317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42317 -389.61886 -389.61886 13.585043 -113.59401 62.677954 91.671185 -389.61886 0 42400 -389.61893 -389.61893 1.1863828 3.304347 1.4371665 -1.1823652 -389.61893 0 42500 -389.61893 -389.61893 0.018704856 -0.10568787 0.030547198 0.13125524 -389.61893 0 42600 -389.61893 -389.61893 -0.00082625267 -0.0054146592 -0.0024456194 0.0053815206 -389.61893 0 42700 -389.61893 -389.61893 -0.00011642507 -0.00014491057 -9.3735573e-05 -0.00011062906 -389.61893 0 42800 -389.61893 -389.61893 9.1337655e-09 7.230687e-08 -6.8368252e-08 2.3462678e-08 -389.61893 0 42893 -389.61893 -389.61893 -3.0546879e-08 -3.1868656e-08 -3.0461581e-08 -2.93104e-08 -389.61893 0 Loop time of 0.656108 on 1 procs for 576 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 = -389.618855402 -389.618929075 -389.618929075 Force two-norm initial, final = 0.189425 6.98092e-11 Force max component initial, final = 0.134846 3.7838e-11 Final line search alpha, max atom move = 1 3.7838e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54483 | 0.54483 | 0.54483 | 0.0 | 83.04 Neigh | 0.0041542 | 0.0041542 | 0.0041542 | 0.0 | 0.63 Comm | 0.040091 | 0.040091 | 0.040091 | 0.0 | 6.11 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.07 Other | | 0.06646 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42893 -389.58803 -389.58803 -11.433306 -199.52754 42.719539 122.50808 -389.58803 0 42900 -389.58812 -389.58812 3.8101992 7.8674254 -0.20521458 3.7683869 -389.58812 0 43000 -389.58816 -389.58816 0.16502748 -0.26642775 0.55016077 0.21134941 -389.58816 0 43100 -389.58816 -389.58816 0.057062216 0.023945435 0.043191922 0.10404929 -389.58816 0 43200 -389.58816 -389.58816 0.067782074 -0.064519441 0.040299698 0.22756597 -389.58816 0 43300 -389.58816 -389.58816 -0.00052463471 -0.0034708187 0.00076740328 0.0011295113 -389.58816 0 43400 -389.58816 -389.58816 -4.1853242e-05 0.00056254327 -0.00037749344 -0.00031060955 -389.58816 0 43500 -389.58816 -389.58816 -8.1879922e-07 -2.4444773e-05 5.409611e-06 1.6578764e-05 -389.58816 0 43555 -389.58816 -389.58816 1.8633452e-07 1.9474043e-06 -1.0834194e-07 -1.2800588e-06 -389.58816 0 Loop time of 0.721981 on 1 procs for 662 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.588030135 -389.588158037 -389.588158037 Force two-norm initial, final = 0.283321 2.88301e-09 Force max component initial, final = 0.236861 2.31236e-09 Final line search alpha, max atom move = 1 2.31236e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5822 | 0.5822 | 0.5822 | 0.0 | 80.64 Neigh | 0.024351 | 0.024351 | 0.024351 | 0.0 | 3.37 Comm | 0.031132 | 0.031132 | 0.031132 | 0.0 | 4.31 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.08355 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43555 -389.55508 -389.55508 -32.066163 -240.57165 5.0092457 139.36391 -389.55508 0 43600 -389.55523 -389.55523 1.6120319 1.6261619 1.6270104 1.5829234 -389.55523 0 43700 -389.55523 -389.55523 -0.19105104 -0.16271891 -0.072667494 -0.33776673 -389.55523 0 43800 -389.55523 -389.55523 -0.024667201 0.10398072 -0.19953007 0.02154775 -389.55523 0 43900 -389.55523 -389.55523 -0.00066356625 -0.00096529709 -0.00058922373 -0.00043617792 -389.55523 0 44000 -389.55523 -389.55523 -5.4415074e-07 -8.520251e-07 -6.0648966e-07 -1.7393746e-07 -389.55523 0 44100 -389.55523 -389.55523 -9.7021674e-09 -1.0939151e-08 -1.3176618e-08 -4.9907336e-09 -389.55523 0 44105 -389.55523 -389.55523 -2.0856003e-09 1.2498544e-07 -4.7266634e-08 -8.3975607e-08 -389.55523 0 Loop time of 0.573247 on 1 procs for 550 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.555079144 -389.555231731 -389.555231731 Force two-norm initial, final = 0.330747 1.9119e-10 Force max component initial, final = 0.285583 1.48409e-10 Final line search alpha, max atom move = 1 1.48409e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48988 | 0.48988 | 0.48988 | 0.0 | 85.46 Neigh | 0.0092196 | 0.0092196 | 0.0092196 | 0.0 | 1.61 Comm | 0.031762 | 0.031762 | 0.031762 | 0.0 | 5.54 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.09 Other | | 0.04175 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44105 -389.5216 -389.5216 -22.267242 -188.40933 -37.417712 159.02532 -389.5216 0 44200 -389.52177 -389.52177 3.8867251 2.3216318 6.8933963 2.4451473 -389.52177 0 44300 -389.52177 -389.52177 0.023171479 0.034999701 0.031836936 0.0026777991 -389.52177 0 44400 -389.52177 -389.52177 0.0011184222 0.00084602322 -0.00040418847 0.0029134318 -389.52177 0 44492 -389.52177 -389.52177 0.0019777124 0.0051594049 0.0017951533 -0.001021421 -389.52177 0 Loop time of 0.542112 on 1 procs for 387 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521603932 -389.521767251 -389.521767251 Force two-norm initial, final = 0.296883 6.98309e-06 Force max component initial, final = 0.223654 6.12574e-06 Final line search alpha, max atom move = 1 6.12574e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48205 | 0.48205 | 0.48205 | 0.0 | 88.92 Neigh | 0.011265 | 0.011265 | 0.011265 | 0.0 | 2.08 Comm | 0.0090415 | 0.0090415 | 0.0090415 | 0.0 | 1.67 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.07 Other | | 0.03933 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44492 -389.4914 -389.4914 19.834402 -10.042216 -66.491995 136.03742 -389.4914 0 44500 -389.49147 -389.49147 0.63708548 3.2433582 2.8936761 -4.2257778 -389.49147 0 44600 -389.49154 -389.49154 1.1122974 -0.54001689 1.1564745 2.7204346 -389.49154 0 44700 -389.49154 -389.49154 -0.12551477 -0.045979097 -0.18880303 -0.14176219 -389.49154 0 44800 -389.49154 -389.49154 8.3083549e-05 -0.019190297 0.0051729323 0.014266615 -389.49154 0 44900 -389.49154 -389.49154 -8.7801736e-05 -0.00017144669 0.00017525716 -0.00026721568 -389.49154 0 45000 -389.49154 -389.49154 1.4351079e-06 -7.6142347e-06 9.8174581e-06 2.1021004e-06 -389.49154 0 45100 -389.49154 -389.49154 5.4886653e-08 -2.5903122e-07 4.0482509e-07 1.8866089e-08 -389.49154 0 45200 -389.49154 -389.49154 -4.9135419e-09 -6.802506e-09 -3.6247564e-09 -4.3133633e-09 -389.49154 0 45300 -389.49154 -389.49154 3.2273375e-09 7.4761725e-10 1.2892621e-08 -3.9582257e-09 -389.49154 0 45327 -389.49154 -389.49154 -9.1201872e-10 -1.557223e-10 -4.7225106e-09 2.1421767e-09 -389.49154 0 Loop time of 0.896029 on 1 procs for 835 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.491395349 -389.491535718 -389.491535718 Force two-norm initial, final = 0.181595 6.6031e-12 Force max component initial, final = 0.161482 5.60694e-12 Final line search alpha, max atom move = 1 5.60694e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77575 | 0.77575 | 0.77575 | 0.0 | 86.58 Neigh | 0.021805 | 0.021805 | 0.021805 | 0.0 | 2.43 Comm | 0.033655 | 0.033655 | 0.033655 | 0.0 | 3.76 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.06388 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45327 -389.47016 -389.47016 96.504439 218.30952 -57.814559 129.01836 -389.47016 0 45400 -389.47033 -389.47033 -2.2858272 -1.354213 -2.4751666 -3.0281022 -389.47033 0 45500 -389.47034 -389.47034 0.080655517 1.071982 -0.92343581 0.093420352 -389.47034 0 45600 -389.47034 -389.47034 0.65534734 0.90251508 0.2512223 0.81230465 -389.47034 0 45700 -389.47034 -389.47034 0.010646434 0.078344568 -0.020893768 -0.025511498 -389.47034 0 45771 -389.47034 -389.47034 -0.048665209 -0.052884247 -0.038354679 -0.054756702 -389.47034 0 Loop time of 0.292874 on 1 procs for 444 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470162622 -389.470341744 -389.470341744 Force two-norm initial, final = 0.310032 0.000103792 Force max component initial, final = 0.259157 6.50045e-05 Final line search alpha, max atom move = 1 6.50045e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25019 | 0.25019 | 0.25019 | 0.0 | 85.43 Neigh | 0.0038388 | 0.0038388 | 0.0038388 | 0.0 | 1.31 Comm | 0.0092287 | 0.0092287 | 0.0092287 | 0.0 | 3.15 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.13 Other | | 0.02915 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 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 : 45771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45771 -389.45558 -389.45558 4.275011 -34.923052 -42.492166 90.240251 -389.45558 0 45800 -389.45562 -389.45562 7.4364356 10.523081 3.8904314 7.8957945 -389.45562 0 45900 -389.45563 -389.45563 0.083337009 0.34175102 -0.08267574 -0.0090642518 -389.45563 0 46000 -389.45563 -389.45563 0.3205692 0.3095133 0.37699791 0.2751964 -389.45563 0 46100 -389.45563 -389.45563 0.031285407 0.019754366 0.031535187 0.042566667 -389.45563 0 46200 -389.45563 -389.45563 -0.0027433363 -0.0004641944 -0.0041602583 -0.0036055561 -389.45563 0 46300 -389.45563 -389.45563 -1.8639112e-06 1.0652341e-05 -1.4598957e-05 -1.6451174e-06 -389.45563 0 46400 -389.45563 -389.45563 6.6172754e-07 1.1935019e-06 2.3055029e-07 5.6113046e-07 -389.45563 0 46500 -389.45563 -389.45563 -1.105128e-07 -1.1356779e-07 -1.4158635e-07 -7.6384267e-08 -389.45563 0 46600 -389.45563 -389.45563 9.0561026e-09 2.2334963e-09 1.9209491e-08 5.7253201e-09 -389.45563 0 46612 -389.45563 -389.45563 3.0665263e-09 1.9270541e-09 3.7743804e-09 3.4981444e-09 -389.45563 0 Loop time of 1.0027 on 1 procs for 841 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 = -389.455583294 -389.455632568 -389.455632568 Force two-norm initial, final = 0.125943 8.54638e-12 Force max component initial, final = 0.10714 4.48164e-12 Final line search alpha, max atom move = 1 4.48164e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84883 | 0.84883 | 0.84883 | 0.0 | 84.65 Neigh | 0.002413 | 0.002413 | 0.002413 | 0.0 | 0.24 Comm | 0.016949 | 0.016949 | 0.016949 | 0.0 | 1.69 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.07 Other | | 0.1336 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 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 : 46612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46612 -389.44024 -389.44024 58.934055 43.754848 1.6320164 131.4153 -389.44024 0 46700 -389.44034 -389.44034 -9.0326516 -13.503387 -6.4131966 -7.1813711 -389.44034 0 46800 -389.44034 -389.44034 0.19010822 0.16689916 0.32996899 0.073456514 -389.44034 0 46900 -389.44034 -389.44034 0.56766377 0.59985417 0.41584655 0.68729059 -389.44034 0 47000 -389.44034 -389.44034 5.9712306e-05 0.000362693 0.0011748926 -0.0013584486 -389.44034 0 47100 -389.44034 -389.44034 0.00024945167 0.0002454694 0.00029277904 0.00021010659 -389.44034 0 47200 -389.44034 -389.44034 -8.3497534e-06 -1.0086745e-06 -2.7815239e-05 3.7746535e-06 -389.44034 0 47300 -389.44034 -389.44034 1.5095219e-07 6.6032807e-08 1.7079447e-07 2.1602931e-07 -389.44034 0 47400 -389.44034 -389.44034 -1.7187593e-09 -1.6591712e-08 2.2507585e-09 9.1846755e-09 -389.44034 0 47423 -389.44034 -389.44034 -7.8594164e-10 -4.0637172e-09 8.6934083e-10 8.365515e-10 -389.44034 0 Loop time of 0.836951 on 1 procs for 811 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440235517 -389.440343391 -389.440343391 Force two-norm initial, final = 0.165622 6.22801e-12 Force max component initial, final = 0.156029 4.82511e-12 Final line search alpha, max atom move = 1 4.82511e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68913 | 0.68913 | 0.68913 | 0.0 | 82.34 Neigh | 0.0086253 | 0.0086253 | 0.0086253 | 0.0 | 1.03 Comm | 0.01761 | 0.01761 | 0.01761 | 0.0 | 2.10 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.1206 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47423 -389.42953 -389.42953 -43.139906 -229.91725 14.972364 85.52517 -389.42953 0 47500 -389.42961 -389.42961 0.0096288264 0.001400396 0.037863155 -0.010377072 -389.42961 0 47600 -389.42961 -389.42961 -0.097246526 -0.33480355 0.12717955 -0.08411557 -389.42961 0 47700 -389.42961 -389.42961 -0.14918146 -0.20435777 -0.118459 -0.12472761 -389.42961 0 47800 -389.42961 -389.42961 0.022462337 0.021211217 0.021507261 0.024668532 -389.42961 0 47900 -389.42961 -389.42961 -0.0016342151 -0.0010241758 -0.0021426662 -0.0017358033 -389.42961 0 48000 -389.42961 -389.42961 3.9569047e-08 1.0555838e-06 -1.0866535e-05 9.9296579e-06 -389.42961 0 48100 -389.42961 -389.42961 -1.1963497e-08 7.4223957e-08 -4.1052953e-08 -6.9061496e-08 -389.42961 0 48118 -389.42961 -389.42961 -2.2146665e-09 -9.6509827e-09 -1.1625936e-08 1.4632919e-08 -389.42961 0 Loop time of 0.999642 on 1 procs for 695 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4295281 -389.429609986 -389.429609986 Force two-norm initial, final = 0.292111 4.73544e-11 Force max component initial, final = 0.273004 1.73715e-11 Final line search alpha, max atom move = 1 1.73715e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83536 | 0.83536 | 0.83536 | 0.0 | 83.57 Neigh | 0.0056088 | 0.0056088 | 0.0056088 | 0.0 | 0.56 Comm | 0.015489 | 0.015489 | 0.015489 | 0.0 | 1.55 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.07 Other | | 0.1424 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48118 -389.42906 -389.42906 35.978504 -68.946733 51.412473 125.46977 -389.42906 0 48200 -389.42915 -389.42915 -7.9046571 -10.378483 -5.139029 -8.1964593 -389.42915 0 48300 -389.42915 -389.42915 -0.062634701 -0.06071912 -0.05737518 -0.069809803 -389.42915 0 48400 -389.42915 -389.42915 0.02695695 0.02321089 0.035279986 0.022379973 -389.42915 0 48500 -389.42915 -389.42915 -0.00032599287 -0.00086407435 3.9257502e-05 -0.00015316176 -389.42915 0 48600 -389.42915 -389.42915 -6.0118079e-05 -0.00024850692 -7.0743124e-05 0.00013889581 -389.42915 0 48700 -389.42915 -389.42915 2.3494247e-07 3.8399255e-07 1.335163e-07 1.8731855e-07 -389.42915 0 48800 -389.42915 -389.42915 -1.0709103e-08 -6.8326126e-08 -1.2664447e-08 4.8863263e-08 -389.42915 0 48815 -389.42915 -389.42915 2.2962664e-08 1.6784836e-08 2.5986866e-08 2.6116291e-08 -389.42915 0 Loop time of 0.9827 on 1 procs for 697 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429062026 -389.429151355 -389.429151355 Force two-norm initial, final = 0.181229 4.91198e-11 Force max component initial, final = 0.148977 3.10064e-11 Final line search alpha, max atom move = 1 3.10064e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83839 | 0.83839 | 0.83839 | 0.0 | 85.31 Neigh | 0.0082812 | 0.0082812 | 0.0082812 | 0.0 | 0.84 Comm | 0.04325 | 0.04325 | 0.04325 | 0.0 | 4.40 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.07 Other | | 0.09193 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48815 -389.43419 -389.43419 114.82193 124.20028 53.512097 166.75342 -389.43419 0 48900 -389.43438 -389.43438 -0.53497229 0.4567491 -2.5277126 0.46604667 -389.43438 0 49000 -389.43439 -389.43439 0.35279495 0.53331231 0.47559684 0.049475718 -389.43439 0 49100 -389.43439 -389.43439 0.20137011 0.67485066 0.082498808 -0.15323915 -389.43439 0 49200 -389.43439 -389.43439 -0.0031316361 -0.056032704 0.0021048522 0.044532944 -389.43439 0 49300 -389.43439 -389.43439 0.014556514 0.017200503 0.0089916649 0.017477375 -389.43439 0 49400 -389.43439 -389.43439 3.5371717e-06 -8.7307586e-05 2.4194328e-05 7.3724773e-05 -389.43439 0 49415 -389.43439 -389.43439 -1.7402225e-05 -2.1189225e-05 -5.8094813e-06 -2.520797e-05 -389.43439 0 Loop time of 0.866168 on 1 procs for 600 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434188166 -389.434387867 -389.434387867 Force two-norm initial, final = 0.255984 4.70501e-08 Force max component initial, final = 0.198007 2.9933e-08 Final line search alpha, max atom move = 1 2.9933e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70964 | 0.70964 | 0.70964 | 0.0 | 81.93 Neigh | 0.026509 | 0.026509 | 0.026509 | 0.0 | 3.06 Comm | 0.013932 | 0.013932 | 0.013932 | 0.0 | 1.61 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.07 Other | | 0.1154 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49415 -389.44172 -389.44172 169.15899 223.34015 36.682276 247.45453 -389.44172 0 49500 -389.44223 -389.44223 1.2263089 2.9181273 -0.66454654 1.4253459 -389.44223 0 49600 -389.44224 -389.44224 1.0840762 1.6008742 1.0159055 0.63544875 -389.44224 0 49700 -389.44224 -389.44224 0.44967838 0.73452223 -0.39780138 1.0123143 -389.44224 0 49800 -389.44224 -389.44224 0.016482516 -0.16666237 0.31554632 -0.099436404 -389.44224 0 49900 -389.44224 -389.44224 -0.11413758 -0.13311166 -0.09921426 -0.11008681 -389.44224 0 50000 -389.44224 -389.44224 -0.00039492969 0.00030073575 0.00029893954 -0.0017844643 -389.44224 0 50100 -389.44224 -389.44224 -1.2350991e-05 -1.2835239e-05 -1.394536e-05 -1.0272373e-05 -389.44224 0 50200 -389.44224 -389.44224 -1.6047224e-07 -1.0685116e-07 -3.1078417e-07 -6.3781389e-08 -389.44224 0 50299 -389.44224 -389.44224 -8.9649093e-09 -9.3990959e-09 -8.2384034e-09 -9.2572285e-09 -389.44224 0 Loop time of 1.14115 on 1 procs for 884 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 = -389.441716376 -389.442244659 -389.442244659 Force two-norm initial, final = 0.400083 3.35151e-11 Force max component initial, final = 0.293884 1.11637e-11 Final line search alpha, max atom move = 1 1.11637e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94702 | 0.94702 | 0.94702 | 0.0 | 82.99 Neigh | 0.020566 | 0.020566 | 0.020566 | 0.0 | 1.80 Comm | 0.048414 | 0.048414 | 0.048414 | 0.0 | 4.24 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.07 Other | | 0.1241 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50299 -389.45162 -389.45162 160.63357 179.3971 13.053162 289.45045 -389.45162 0 50300 -389.45166 -389.45166 -64.64762 -56.559544 -156.89076 19.507446 -389.45166 0 50400 -389.45228 -389.45228 -0.40797816 0.47280509 -2.6555773 0.95883777 -389.45228 0 50500 -389.45228 -389.45228 0.024632711 -0.0022902849 0.099062979 -0.022874563 -389.45228 0 50600 -389.45228 -389.45228 -0.08483549 -0.14396889 -0.14101072 0.030473136 -389.45228 0 50700 -389.45228 -389.45228 -0.015002592 -0.018240538 -0.064977878 0.03821064 -389.45228 0 50800 -389.45228 -389.45228 0.010624555 0.010341139 0.012305054 0.0092274721 -389.45228 0 50900 -389.45228 -389.45228 0.0015483346 0.0004190718 0.0036448848 0.00058104719 -389.45228 0 51000 -389.45228 -389.45228 -3.1329754e-07 -4.3039295e-06 1.213876e-06 2.1501609e-06 -389.45228 0 51005 -389.45228 -389.45228 -5.6625408e-08 -3.5080063e-07 1.8031018e-06 -1.6221774e-06 -389.45228 0 Loop time of 0.616634 on 1 procs for 706 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 = -389.451621878 -389.452279183 -389.452279183 Force two-norm initial, final = 0.406583 4.36444e-09 Force max component initial, final = 0.343854 2.14304e-09 Final line search alpha, max atom move = 0.5 1.07152e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52515 | 0.52515 | 0.52515 | 0.0 | 85.16 Neigh | 0.027761 | 0.027761 | 0.027761 | 0.0 | 4.50 Comm | 0.016417 | 0.016417 | 0.016417 | 0.0 | 2.66 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.04659 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 81 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51005 -389.46158 -389.46158 156.26395 111.85005 10.765103 346.17669 -389.46158 0 51100 -389.46254 -389.46254 -6.2412935 -19.169031 7.8542083 -7.4090575 -389.46254 0 51200 -389.46257 -389.46257 -0.76335369 -0.85098002 -1.0108084 -0.42827264 -389.46257 0 51300 -389.46258 -389.46258 -0.25116334 -1.0218876 0.80449653 -0.53609896 -389.46258 0 51400 -389.46258 -389.46258 0.08953579 0.16585778 -0.099538889 0.20228848 -389.46258 0 51500 -389.46258 -389.46258 0.12053429 0.11937134 0.17656875 0.065662782 -389.46258 0 51600 -389.46258 -389.46258 0.014678414 0.0073797601 0.017591723 0.019063759 -389.46258 0 51700 -389.46258 -389.46258 0.011412284 0.013051427 0.0082397641 0.012945661 -389.46258 0 51800 -389.46258 -389.46258 4.51328e-07 2.6253427e-05 -2.1300472e-05 -3.5989713e-06 -389.46258 0 51900 -389.46258 -389.46258 -1.6349679e-07 -1.7435902e-07 -1.9693459e-07 -1.1919676e-07 -389.46258 0 51985 -389.46258 -389.46258 -3.9877481e-08 -2.2366801e-08 -8.1854697e-08 -1.5410946e-08 -389.46258 0 Loop time of 1.33028 on 1 procs for 980 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461579493 -389.462575994 -389.462575994 Force two-norm initial, final = 0.4344 1.02919e-10 Force max component initial, final = 0.411361 9.73223e-11 Final line search alpha, max atom move = 1 9.73223e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 84.14 Neigh | 0.067225 | 0.067225 | 0.067225 | 0.0 | 5.05 Comm | 0.039965 | 0.039965 | 0.039965 | 0.0 | 3.00 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.07 Other | | 0.1027 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51985 -389.46987 -389.46987 175.99134 78.566635 37.608109 411.79926 -389.46987 0 52000 -389.47058 -389.47058 -46.791111 -50.749729 -12.929895 -76.693709 -389.47058 0 52100 -389.47103 -389.47103 16.098218 31.238564 1.5754757 15.480614 -389.47103 0 52200 -389.47104 -389.47104 -0.037497194 -0.25896226 -0.40020273 0.5466734 -389.47104 0 52300 -389.47104 -389.47104 0.28751399 0.19527912 0.25928528 0.40797759 -389.47104 0 52400 -389.47104 -389.47104 -0.13431005 -0.11677321 -0.16036955 -0.1257874 -389.47104 0 52500 -389.47104 -389.47104 -0.17589148 -0.17347925 -0.070270506 -0.28392469 -389.47104 0 52600 -389.47104 -389.47104 -0.093991447 -0.16179683 -0.15474433 0.034566821 -389.47104 0 52700 -389.47104 -389.47104 -0.39850326 0.04381445 -0.49082345 -0.74850078 -389.47104 0 52800 -389.47104 -389.47104 -0.15096985 -0.1787658 -0.074686522 -0.19945722 -389.47104 0 52900 -389.47104 -389.47104 -0.036674611 -0.0406218 -0.015839131 -0.053562901 -389.47104 0 53000 -389.47104 -389.47104 -0.018101179 -0.016157764 -0.028314622 -0.0098311498 -389.47104 0 53100 -389.47104 -389.47104 -0.0031050463 -0.0034335341 -0.0020507206 -0.0038308842 -389.47104 0 53200 -389.47104 -389.47104 2.0914855e-05 0.00016155906 -0.00019850407 9.9689584e-05 -389.47104 0 53300 -389.47104 -389.47104 1.5511656e-06 1.521376e-05 1.3919708e-05 -2.4479971e-05 -389.47104 0 53400 -389.47104 -389.47104 4.1077724e-07 -2.0887337e-07 7.8885587e-07 6.5234922e-07 -389.47104 0 53500 -389.47104 -389.47104 -2.2954458e-09 -3.5877063e-09 -3.7049861e-09 4.0635504e-10 -389.47104 0 53544 -389.47104 -389.47104 2.667013e-09 3.8560344e-09 7.363827e-09 -3.2188223e-09 -389.47104 0 Loop time of 1.69869 on 1 procs for 1559 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469867668 -389.471038577 -389.471038577 Force two-norm initial, final = 0.502629 1.46517e-11 Force max component initial, final = 0.489516 8.75772e-12 Final line search alpha, max atom move = 1 8.75772e-12 Iterations, force evaluations = 1559 3118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 83.95 Neigh | 0.055141 | 0.055141 | 0.055141 | 0.0 | 3.25 Comm | 0.049853 | 0.049853 | 0.049853 | 0.0 | 2.93 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.09 Other | | 0.1658 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53544 -389.46783 -389.46783 -49.741425 -59.21595 28.775396 -118.78372 -389.46783 0 53600 -389.46792 -389.46792 0.48892777 0.8587031 1.1523278 -0.54424761 -389.46792 0 53700 -389.46793 -389.46793 -0.055654524 0.62421014 -0.11021955 -0.68095416 -389.46793 0 53800 -389.46793 -389.46793 -0.12678527 -0.013550964 0.2816076 -0.64841244 -389.46793 0 53900 -389.46793 -389.46793 2.0927812 2.1745715 2.1915229 1.9122491 -389.46793 0 53980 -389.46793 -389.46793 0.026070283 0.03202669 0.019217978 0.026966182 -389.46793 0 Loop time of 0.34591 on 1 procs for 436 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467828373 -389.467929225 -389.467929225 Force two-norm initial, final = 0.162053 7.42975e-05 Force max component initial, final = 0.14125 3.8081e-05 Final line search alpha, max atom move = 1 3.8081e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28116 | 0.28116 | 0.28116 | 0.0 | 81.28 Neigh | 0.017899 | 0.017899 | 0.017899 | 0.0 | 5.17 Comm | 0.011631 | 0.011631 | 0.011631 | 0.0 | 3.36 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.12 Other | | 0.03473 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53980 -389.44962 -389.44962 -173.9782 -136.9045 14.396486 -399.42658 -389.44962 0 54000 -389.45051 -389.45051 -73.626407 -85.146347 -69.936976 -65.795899 -389.45051 0 54100 -389.45091 -389.45091 -11.842634 -11.411664 -12.241137 -11.875102 -389.45091 0 54200 -389.45097 -389.45097 0.24264638 0.18244469 0.28995679 0.25553766 -389.45097 0 54300 -389.45097 -389.45097 0.002444276 -0.0020655667 0.00054065282 0.008857742 -389.45097 0 54400 -389.45098 -389.45098 0.0011414035 0.0011328784 0.0013241041 0.00096722784 -389.45098 0 54500 -389.45098 -389.45098 0.00042278161 0.00079348189 0.00032976474 0.00014509821 -389.45098 0 54541 -389.45098 -389.45098 -1.3232961e-06 -2.8882088e-05 1.3938203e-05 1.0973996e-05 -389.45098 0 Loop time of 0.47714 on 1 procs for 561 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 = -389.449619778 -389.450975007 -389.450975007 Force two-norm initial, final = 0.504343 4.13509e-08 Force max component initial, final = 0.474924 3.43246e-08 Final line search alpha, max atom move = 1 3.43246e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37492 | 0.37492 | 0.37492 | 0.0 | 78.58 Neigh | 0.038152 | 0.038152 | 0.038152 | 0.0 | 8.00 Comm | 0.016715 | 0.016715 | 0.016715 | 0.0 | 3.50 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.13 Other | | 0.04663 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54541 -389.4151 -389.4151 -112.84415 -133.67103 16.164835 -221.02625 -389.4151 0 54600 -389.41541 -389.41541 -0.91084014 -7.1303008 9.4410536 -5.0432732 -389.41541 0 54700 -389.41543 -389.41543 -0.48759972 0.011341273 -0.73157513 -0.7425653 -389.41543 0 54800 -389.41543 -389.41543 0.1238676 -0.64544531 0.43074528 0.58630281 -389.41543 0 54900 -389.41543 -389.41543 0.53731403 0.53771975 0.89681312 0.17740923 -389.41543 0 55000 -389.41543 -389.41543 0.001479886 -0.029159415 0.0035212312 0.030077842 -389.41543 0 55085 -389.41543 -389.41543 2.7786571e-06 -7.0673542e-05 -5.7137949e-05 0.00013614746 -389.41543 0 Loop time of 0.780014 on 1 procs for 544 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415102781 -389.415432611 -389.415432611 Force two-norm initial, final = 0.309918 3.05296e-07 Force max component initial, final = 0.262695 1.61828e-07 Final line search alpha, max atom move = 1 1.61828e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67128 | 0.67128 | 0.67128 | 0.0 | 86.06 Neigh | 0.0123 | 0.0123 | 0.0123 | 0.0 | 1.58 Comm | 0.012834 | 0.012834 | 0.012834 | 0.0 | 1.65 Output | 0.012312 | 0.012312 | 0.012312 | 0.0 | 1.58 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.11 Other | | 0.07046 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55085 -389.35348 -389.35348 11.398646 -85.16123 9.7924156 109.56475 -389.35348 0 55100 -389.35435 -389.35435 7.4399062 1.6255059 -20.65377 41.347982 -389.35435 0 55200 -389.3544 -389.3544 0.31143016 0.81002111 0.22933637 -0.10506698 -389.3544 0 55300 -389.3544 -389.3544 0.014198518 0.076551752 -0.0084635064 -0.025492692 -389.3544 0 55400 -389.3544 -389.3544 0.00097042956 0.001086703 0.0010433304 0.00078125532 -389.3544 0 55403 -389.3544 -389.3544 0.0067656525 0.0068878529 0.0053550456 0.0080540588 -389.3544 0 Loop time of 0.292127 on 1 procs for 318 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353479037 -389.354402837 -389.354402837 Force two-norm initial, final = 0.200925 1.42225e-05 Force max component initial, final = 0.130195 9.56956e-06 Final line search alpha, max atom move = 1 9.56956e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21567 | 0.21567 | 0.21567 | 0.0 | 73.83 Neigh | 0.026603 | 0.026603 | 0.026603 | 0.0 | 9.11 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 6.83 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.09 Other | | 0.02954 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55403 -389.2655 -389.2655 141.70434 -6.998118 18.693765 413.41737 -389.2655 0 55500 -389.26881 -389.26881 -3.686708 0.87696522 -1.2524282 -10.684661 -389.26881 0 55600 -389.26882 -389.26882 -0.32349938 -1.2605908 0.42939513 -0.13930253 -389.26882 0 55700 -389.26882 -389.26882 -0.14774665 -0.13690344 -0.1118341 -0.19450241 -389.26882 0 55800 -389.26882 -389.26882 0.0093790608 0.052644361 0.18038983 -0.204897 -389.26882 0 55889 -389.26882 -389.26882 0.021092794 -0.044057784 0.047138244 0.06019792 -389.26882 0 Loop time of 0.363186 on 1 procs for 486 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265495129 -389.268822919 -389.268822919 Force two-norm initial, final = 0.532337 0.000115879 Force max component initial, final = 0.49129 7.15253e-05 Final line search alpha, max atom move = 1 7.15253e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29214 | 0.29214 | 0.29214 | 0.0 | 80.44 Neigh | 0.023252 | 0.023252 | 0.023252 | 0.0 | 6.40 Comm | 0.012265 | 0.012265 | 0.012265 | 0.0 | 3.38 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.13 Other | | 0.03499 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55889 -389.15996 -389.15996 237.62676 98.571532 36.712992 577.59574 -389.15996 0 55900 -389.1645 -389.1645 -29.383419 4.556166 -24.962572 -67.74385 -389.1645 0 56000 -389.16506 -389.16506 1.7657004 -3.8455168 7.8951227 1.2474953 -389.16506 0 56100 -389.16508 -389.16508 -0.26539637 -0.74596621 0.38641775 -0.43664065 -389.16508 0 56200 -389.16508 -389.16508 -1.1650295 -0.6474144 -1.6627593 -1.1849147 -389.16508 0 56300 -389.16508 -389.16508 0.057259294 -0.046655414 -0.025980107 0.2444134 -389.16508 0 56400 -389.16508 -389.16508 -0.035213985 -0.063869718 0.016442027 -0.058214265 -389.16508 0 56500 -389.16508 -389.16508 0.00038812114 0.0020210629 -0.0087559204 0.0078992209 -389.16508 0 56600 -389.16508 -389.16508 -0.0033789489 0.00015971866 -0.0037554177 -0.0065411477 -389.16508 0 56700 -389.16508 -389.16508 2.0909784e-06 5.7729093e-06 3.2917237e-06 -2.7916977e-06 -389.16508 0 56800 -389.16508 -389.16508 1.9735296e-06 2.7145147e-06 1.5563247e-06 1.6497493e-06 -389.16508 0 56900 -389.16508 -389.16508 -3.5070812e-09 6.3946525e-09 -2.7263554e-09 -1.4189541e-08 -389.16508 0 56946 -389.16508 -389.16508 1.7264451e-11 -3.1333374e-10 -2.1009135e-12 3.6722801e-10 -389.16508 0 Loop time of 1.01173 on 1 procs for 1057 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159963628 -389.165079676 -389.165079676 Force two-norm initial, final = 0.746561 2.33962e-12 Force max component initial, final = 0.68655 5.58293e-13 Final line search alpha, max atom move = 1 5.58293e-13 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83433 | 0.83433 | 0.83433 | 0.0 | 82.47 Neigh | 0.028152 | 0.028152 | 0.028152 | 0.0 | 2.78 Comm | 0.041556 | 0.041556 | 0.041556 | 0.0 | 4.11 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.10 Other | | 0.1065 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56946 -389.04549 -389.04549 373.74901 253.30048 104.24406 763.7025 -389.04549 0 57000 -389.05304 -389.05304 9.2844746 2.775884 19.216393 5.8611465 -389.05304 0 57100 -389.05323 -389.05323 2.4895866 2.7869539 1.7644231 2.9173829 -389.05323 0 57200 -389.05323 -389.05323 -0.39015536 -0.25346543 -0.67335929 -0.24364135 -389.05323 0 57300 -389.05323 -389.05323 -0.78780823 -3.3948657 1.616561 -0.58511997 -389.05323 0 57400 -389.05323 -389.05323 0.0005197793 0.0096645041 -0.016857382 0.008752216 -389.05323 0 57419 -389.05323 -389.05323 -0.00070442372 -0.0049290217 0.00081765488 0.0019980957 -389.05323 0 Loop time of 0.536549 on 1 procs for 473 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 = -389.045490754 -389.053228901 -389.053228901 Force two-norm initial, final = 1.01631 2.18053e-05 Force max component initial, final = 0.908048 5.86378e-06 Final line search alpha, max atom move = 1 5.86378e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39021 | 0.39021 | 0.39021 | 0.0 | 72.72 Neigh | 0.080481 | 0.080481 | 0.080481 | 0.0 | 15.00 Comm | 0.011706 | 0.011706 | 0.011706 | 0.0 | 2.18 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.09 Other | | 0.05359 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57419 -388.93397 -388.93397 458.27474 353.55401 145.60455 875.66564 -388.93397 0 57500 -388.94343 -388.94343 -7.3518838 4.6247394 -8.4964928 -18.183898 -388.94343 0 57600 -388.94357 -388.94357 0.5828127 0.48125524 0.52450952 0.74267333 -388.94357 0 57700 -388.94357 -388.94357 0.14612646 0.47314655 0.052415574 -0.087182742 -388.94357 0 57800 -388.94357 -388.94357 -0.017121423 -0.0014942568 0.0024041272 -0.052274139 -388.94357 0 57900 -388.94357 -388.94357 -0.0068969092 -0.014672391 -0.0036316698 -0.0023866673 -388.94357 0 58000 -388.94357 -388.94357 1.5169592e-06 -8.6568954e-05 6.4416214e-06 8.467821e-05 -388.94357 0 58100 -388.94357 -388.94357 6.8903497e-06 5.7795123e-06 6.5911788e-06 8.300358e-06 -388.94357 0 58200 -388.94357 -388.94357 1.9003826e-08 4.4624227e-08 7.9959073e-08 -6.7571823e-08 -388.94357 0 58300 -388.94357 -388.94357 7.8930328e-09 -2.687313e-09 2.4353726e-08 2.0126853e-09 -388.94357 0 58394 -388.94357 -388.94357 -1.8833787e-09 -3.0876898e-09 -1.5980795e-09 -9.6436676e-10 -388.94357 0 Loop time of 0.768794 on 1 procs for 975 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.933967856 -388.943574334 -388.943574334 Force two-norm initial, final = 1.1882 4.72968e-12 Force max component initial, final = 1.0417 3.67539e-12 Final line search alpha, max atom move = 1 3.67539e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61401 | 0.61401 | 0.61401 | 0.0 | 79.87 Neigh | 0.040129 | 0.040129 | 0.040129 | 0.0 | 5.22 Comm | 0.02377 | 0.02377 | 0.02377 | 0.0 | 3.09 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.12 Other | | 0.08979 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58394 -388.82801 -388.82801 378.34555 220.08393 70.681358 844.27135 -388.82801 0 58400 -388.8343 -388.8343 -113.36608 -97.738703 -97.956318 -144.40323 -388.8343 0 58500 -388.83712 -388.83712 -14.406703 9.9307814 -23.151717 -29.999174 -388.83712 0 58600 -388.83717 -388.83717 0.38056042 -0.1822421 -0.017614173 1.3415375 -388.83717 0 58700 -388.83717 -388.83717 0.39244125 0.6647295 0.245599 0.26699525 -388.83717 0 58800 -388.83717 -388.83717 -0.22859492 -0.22951246 -0.26204051 -0.1942318 -388.83717 0 58900 -388.83717 -388.83717 0.00050532499 -0.001440188 -0.0074379016 0.010394065 -388.83717 0 58966 -388.83717 -388.83717 0.0024525382 0.0025178379 0.0026912769 0.0021484999 -388.83717 0 Loop time of 0.869137 on 1 procs for 572 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.828012004 -388.837174292 -388.837174292 Force two-norm initial, final = 1.09159 5.13443e-06 Force max component initial, final = 1.005 3.20547e-06 Final line search alpha, max atom move = 1 3.20547e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70647 | 0.70647 | 0.70647 | 0.0 | 81.28 Neigh | 0.062232 | 0.062232 | 0.062232 | 0.0 | 7.16 Comm | 0.023149 | 0.023149 | 0.023149 | 0.0 | 2.66 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.06 Other | | 0.07663 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58966 -388.72734 -388.72734 441.92161 322.10638 115.25821 888.40024 -388.72734 0 59000 -388.73751 -388.73751 -10.649943 -20.489684 -0.27174501 -11.188398 -388.73751 0 59100 -388.73843 -388.73843 10.836823 32.514181 -17.026933 17.02322 -388.73843 0 59200 -388.73871 -388.73871 -8.1212863 -10.721877 -9.571773 -4.0702086 -388.73871 0 59300 -388.73871 -388.73871 -0.5914128 -0.18623854 0.12005281 -1.7080527 -388.73871 0 59400 -388.73871 -388.73871 0.016745962 0.078177806 -0.12672055 0.098780626 -388.73871 0 59500 -388.73871 -388.73871 0.00088411194 0.0028482119 -0.0017982889 0.0016024129 -388.73871 0 59506 -388.73871 -388.73871 0.0011733935 -0.0020264037 0.0014611938 0.0040853902 -388.73871 0 Loop time of 0.61648 on 1 procs for 540 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.727336549 -388.738714137 -388.738714137 Force two-norm initial, final = 1.18097 1.30013e-05 Force max component initial, final = 1.05813 4.86554e-06 Final line search alpha, max atom move = 1 4.86554e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49918 | 0.49918 | 0.49918 | 0.0 | 80.97 Neigh | 0.03911 | 0.03911 | 0.03911 | 0.0 | 6.34 Comm | 0.012926 | 0.012926 | 0.012926 | 0.0 | 2.10 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.08 Other | | 0.06463 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59506 -388.64671 -388.64671 489.4102 429.69458 175.88493 862.65111 -388.64671 0 59600 -388.66137 -388.66137 21.439181 -39.859575 39.757911 64.419205 -388.66137 0 59700 -388.66164 -388.66164 0.9958828 1.4069171 0.77049763 0.81023366 -388.66164 0 59800 -388.66165 -388.66165 -0.010648053 0.0093411518 -0.048408352 0.007123043 -388.66165 0 59900 -388.66165 -388.66165 -0.1612786 -0.18128105 -0.14071183 -0.1618429 -388.66165 0 60000 -388.66165 -388.66165 0.00064757624 0.00066652579 0.00066850839 0.00060769454 -388.66165 0 60061 -388.66165 -388.66165 0.0011731787 0.0011813679 0.001278763 0.0010594053 -388.66165 0 Loop time of 0.621669 on 1 procs for 555 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.646710678 -388.661649094 -388.661649094 Force two-norm initial, final = 1.2099 2.43379e-06 Force max component initial, final = 1.02828 1.52637e-06 Final line search alpha, max atom move = 1 1.52637e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50396 | 0.50396 | 0.50396 | 0.0 | 81.07 Neigh | 0.049042 | 0.049042 | 0.049042 | 0.0 | 7.89 Comm | 0.030766 | 0.030766 | 0.030766 | 0.0 | 4.95 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.08 Other | | 0.03729 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 137 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60061 -388.60041 -388.60041 417.94148 419.02691 224.88739 609.91015 -388.60041 0 60100 -388.61249 -388.61249 -14.82188 -18.210343 -38.833562 12.578266 -388.61249 0 60200 -388.62194 -388.62194 -13.602749 3.6447788 -35.884873 -8.5681516 -388.62194 0 60300 -388.62217 -388.62217 0.48293838 -2.6157623 4.6142143 -0.54963687 -388.62217 0 60400 -388.62218 -388.62218 -0.0057208061 -0.0073126296 -0.0094114688 -0.0004383199 -388.62218 0 60500 -388.62218 -388.62218 0.046062762 0.070885495 -0.0074573571 0.074760148 -388.62218 0 60600 -388.62218 -388.62218 0.00020571869 -0.0015718159 0.00039006884 0.0017989031 -388.62218 0 60700 -388.62218 -388.62218 0.00016183483 -0.010077559 0.002114429 0.0084486346 -388.62218 0 60800 -388.62218 -388.62218 0.0002537933 0.00037750106 0.0001333393 0.00025053956 -388.62218 0 60900 -388.62218 -388.62218 -1.1394995e-05 8.8890248e-06 -4.3591926e-05 5.179173e-07 -388.62218 0 61000 -388.62218 -388.62218 -7.6135421e-08 -3.4810948e-08 -1.5572175e-08 -1.7802314e-07 -388.62218 0 61014 -388.62218 -388.62218 3.1474629e-09 3.8713309e-09 -3.5971624e-09 9.1682202e-09 -388.62218 0 Loop time of 0.759363 on 1 procs for 953 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600406623 -388.622183337 -388.622183337 Force two-norm initial, final = 0.955002 2.13189e-11 Force max component initial, final = 0.727939 1.09384e-11 Final line search alpha, max atom move = 1 1.09384e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59081 | 0.59081 | 0.59081 | 0.0 | 77.80 Neigh | 0.049069 | 0.049069 | 0.049069 | 0.0 | 6.46 Comm | 0.0233 | 0.0233 | 0.0233 | 0.0 | 3.07 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.016956 | 0.016956 | 0.016956 | 0.0 | 2.23 Other | | 0.07904 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61014 -388.60211 -388.60211 429.01592 433.19495 165.26999 688.58282 -388.60211 0 61100 -388.61696 -388.61696 10.549345 77.605813 -1.6757975 -44.281981 -388.61696 0 61200 -388.61822 -388.61822 -4.5503383 -0.89043853 -14.632477 1.8719007 -388.61822 0 61300 -388.61825 -388.61825 1.6171885 -1.1768434 2.6798839 3.3485249 -388.61825 0 61400 -388.61825 -388.61825 0.75309079 0.84948976 1.1894676 0.22031498 -388.61825 0 61500 -388.61825 -388.61825 -0.38205605 -0.71874465 0.28616693 -0.71359042 -388.61825 0 61600 -388.61825 -388.61825 0.14110206 0.29929329 0.12030919 0.0037036867 -388.61825 0 61700 -388.61825 -388.61825 -0.2135144 -0.17956072 -0.23899245 -0.22199004 -388.61825 0 61800 -388.61825 -388.61825 -0.00498562 -0.034133958 0.033907673 -0.014730575 -388.61825 0 61900 -388.61825 -388.61825 -0.00087945008 0.0044001504 -0.0059322803 -0.0011062204 -388.61825 0 62000 -388.61825 -388.61825 -0.0021701629 -0.0028583315 -0.0023030699 -0.0013490874 -388.61825 0 62100 -388.61825 -388.61825 2.108516e-07 -1.7187294e-07 2.2874702e-06 -1.4830424e-06 -388.61825 0 62171 -388.61825 -388.61825 3.4684598e-08 8.1420686e-09 2.3651356e-07 -1.4060183e-07 -388.61825 0 Loop time of 1.16768 on 1 procs for 1157 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 = -388.60211119 -388.618253259 -388.618253259 Force two-norm initial, final = 1.01403 1.44722e-09 Force max component initial, final = 0.823777 3.33299e-10 Final line search alpha, max atom move = 0.5 1.66649e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97505 | 0.97505 | 0.97505 | 0.0 | 83.50 Neigh | 0.0597 | 0.0597 | 0.0597 | 0.0 | 5.11 Comm | 0.028083 | 0.028083 | 0.028083 | 0.0 | 2.41 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.10 Other | | 0.1035 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 188 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62171 -388.63507 -388.63507 449.5103 572.20896 79.758145 696.56381 -388.63507 0 62200 -388.64147 -388.64147 -143.86657 -7.6499863 -271.79024 -152.15948 -388.64147 0 62300 -388.6431 -388.6431 26.952301 28.742794 44.538438 7.5756721 -388.6431 0 62400 -388.64321 -388.64321 1.2372629 1.3471049 1.1845296 1.1801542 -388.64321 0 62500 -388.64321 -388.64321 0.64758658 0.74154101 0.13743446 1.0637843 -388.64321 0 62600 -388.64321 -388.64321 -0.17502134 -0.22324298 -0.16150446 -0.14031659 -388.64321 0 62700 -388.64321 -388.64321 -0.082307583 -0.14545093 -0.1044532 0.0029813754 -388.64321 0 62800 -388.64321 -388.64321 -0.042567737 -0.079534984 0.0082856209 -0.056453849 -388.64321 0 62900 -388.64321 -388.64321 0.014814444 0.015426803 0.014166942 0.014849586 -388.64321 0 63000 -388.64321 -388.64321 -5.2873142e-06 -2.0305607e-05 -4.5858427e-05 5.0302091e-05 -388.64321 0 63100 -388.64321 -388.64321 -3.6148297e-07 -4.6048956e-07 -7.6369468e-07 1.3973533e-07 -388.64321 0 63172 -388.64321 -388.64321 3.2962514e-07 8.3902837e-07 1.1527196e-07 3.457508e-08 -388.64321 0 Loop time of 1.17281 on 1 procs for 1001 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 = -388.635068736 -388.643212966 -388.643212966 Force two-norm initial, final = 1.09692 1.04965e-09 Force max component initial, final = 0.835105 1.00658e-09 Final line search alpha, max atom move = 1 1.00658e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9711 | 0.9711 | 0.9711 | 0.0 | 82.80 Neigh | 0.049836 | 0.049836 | 0.049836 | 0.0 | 4.25 Comm | 0.041274 | 0.041274 | 0.041274 | 0.0 | 3.52 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.08 Other | | 0.1095 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 141 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63172 -388.66469 -388.66469 198.00892 229.78126 69.220028 295.02548 -388.66469 0 63200 -388.66592 -388.66592 10.081647 9.1775681 21.609961 -0.54258987 -388.66592 0 63300 -388.66624 -388.66624 -23.994092 -24.851912 -25.525072 -21.605292 -388.66624 0 63400 -388.66624 -388.66624 0.40669188 0.1737426 0.64042116 0.40591189 -388.66624 0 63500 -388.66624 -388.66624 0.2642403 0.37550434 0.27519974 0.14201682 -388.66624 0 63600 -388.66624 -388.66624 0.45910979 0.43534035 0.51429517 0.42769386 -388.66624 0 63700 -388.66624 -388.66624 0.0023967387 0.0031443665 0.0015589828 0.0024868668 -388.66624 0 63800 -388.66624 -388.66624 2.365625e-06 1.2842272e-06 2.0603496e-06 3.7522981e-06 -388.66624 0 63900 -388.66624 -388.66624 -1.5390709e-07 2.2148018e-06 -3.0985683e-06 4.2204523e-07 -388.66624 0 63989 -388.66624 -388.66624 1.9047992e-08 2.0688901e-08 2.0344658e-08 1.6110416e-08 -388.66624 0 Loop time of 0.893318 on 1 procs for 817 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 = -388.664686791 -388.66624031 -388.66624031 Force two-norm initial, final = 0.463412 4.89147e-11 Force max component initial, final = 0.354108 2.48393e-11 Final line search alpha, max atom move = 1 2.48393e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78664 | 0.78664 | 0.78664 | 0.0 | 88.06 Neigh | 0.028083 | 0.028083 | 0.028083 | 0.0 | 3.14 Comm | 0.019713 | 0.019713 | 0.019713 | 0.0 | 2.21 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.08 Other | | 0.05799 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63989 -388.67897 -388.67897 116.80195 137.22151 41.31683 171.86751 -388.67897 0 64000 -388.67929 -388.67929 -47.350717 -68.155797 -64.526364 -9.369992 -388.67929 0 64100 -388.67945 -388.67945 0.30524372 1.0616211 -5.5099853 5.3640954 -388.67945 0 64200 -388.67946 -388.67946 0.06766147 0.32093257 -0.31197471 0.19402655 -388.67946 0 64300 -388.67946 -388.67946 0.1946843 0.4754295 -0.037801717 0.14642512 -388.67946 0 64400 -388.67946 -388.67946 0.032445417 0.023290051 0.055819446 0.018226755 -388.67946 0 64411 -388.67946 -388.67946 -0.0031151156 0.00081178638 -0.0048181284 -0.0053390047 -388.67946 0 Loop time of 0.471547 on 1 procs for 422 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678971691 -388.679456954 -388.679456954 Force two-norm initial, final = 0.272606 1.13614e-05 Force max component initial, final = 0.206382 6.41165e-06 Final line search alpha, max atom move = 1 6.41165e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35604 | 0.35604 | 0.35604 | 0.0 | 75.50 Neigh | 0.061657 | 0.061657 | 0.061657 | 0.0 | 13.08 Comm | 0.0099344 | 0.0099344 | 0.0099344 | 0.0 | 2.11 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.08 Other | | 0.04347 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64411 -388.6801 -388.6801 5.7757049 6.816837 2.0488815 8.4613963 -388.6801 0 64500 -388.6801 -388.6801 0.3631826 0.16545526 0.44790154 0.47619099 -388.6801 0 64600 -388.6801 -388.6801 0.094321051 -0.072992635 -0.013592792 0.36954858 -388.6801 0 64700 -388.6801 -388.6801 0.080455056 -0.092523185 0.07544269 0.25844566 -388.6801 0 64800 -388.6801 -388.6801 0.0113362 0.011372821 0.01213725 0.01049853 -388.6801 0 64900 -388.6801 -388.6801 0.00019679628 0.0006047342 -0.001641449 0.0016271036 -388.6801 0 64936 -388.6801 -388.6801 1.5147372e-05 8.0186922e-06 1.8803161e-05 1.8620263e-05 -388.6801 0 Loop time of 0.50747 on 1 procs for 525 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.680098814 -388.680099964 -388.680099964 Force two-norm initial, final = 0.0134698 1.26702e-07 Force max component initial, final = 0.0101633 2.88242e-08 Final line search alpha, max atom move = 1 2.88242e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42858 | 0.42858 | 0.42858 | 0.0 | 84.45 Neigh | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.23 Comm | 0.011354 | 0.011354 | 0.011354 | 0.0 | 2.24 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.10 Other | | 0.06578 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 64936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64936 -388.66766 -388.66766 -104.46133 -124.15751 -37.064603 -152.16188 -388.66766 0 65000 -388.66804 -388.66804 3.8371852 -1.8902103 4.8029189 8.5988471 -388.66804 0 65100 -388.66805 -388.66805 -0.3540067 -0.70424728 -0.42077513 0.063002309 -388.66805 0 65200 -388.66805 -388.66805 0.058749248 0.2273189 -0.17750959 0.12643844 -388.66805 0 65300 -388.66805 -388.66805 -0.00018093685 -0.0024226556 0.0090285993 -0.0071487542 -388.66805 0 65398 -388.66805 -388.66805 7.1589585e-06 7.7599011e-06 6.9584943e-06 6.75848e-06 -388.66805 0 Loop time of 0.547767 on 1 procs for 462 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 = -388.667663868 -388.668050883 -388.668050883 Force two-norm initial, final = 0.243421 1.60351e-08 Force max component initial, final = 0.182769 9.31949e-09 Final line search alpha, max atom move = 1 9.31949e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44896 | 0.44896 | 0.44896 | 0.0 | 81.96 Neigh | 0.021055 | 0.021055 | 0.021055 | 0.0 | 3.84 Comm | 0.028219 | 0.028219 | 0.028219 | 0.0 | 5.15 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.09 Other | | 0.04895 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65398 -388.64454 -388.64454 -175.15688 -208.14674 -62.642499 -254.68139 -388.64454 0 65400 -388.64459 -388.64459 -19.672939 -15.23262 -47.110906 3.3247085 -388.64459 0 65500 -388.64578 -388.64578 0.58297452 -0.361931 4.790394 -2.6795395 -388.64578 0 65600 -388.6458 -388.6458 -0.10018373 -1.2640456 -2.5383544 3.5018488 -388.6458 0 65700 -388.6458 -388.6458 -0.014991096 -0.055485094 -0.016094201 0.026606007 -388.6458 0 65800 -388.6458 -388.6458 0.012470237 0.012209113 0.011877245 0.013324355 -388.6458 0 65900 -388.6458 -388.6458 -0.0091977778 -0.0073008888 -0.0091811448 -0.0111113 -388.6458 0 66000 -388.6458 -388.6458 0.00017120617 7.103842e-05 0.00040879249 3.3787594e-05 -388.6458 0 66100 -388.6458 -388.6458 -4.5140908e-06 -3.0798739e-06 -5.485302e-06 -4.9770963e-06 -388.6458 0 66159 -388.6458 -388.6458 6.8504432e-06 3.1085217e-06 1.1728484e-05 5.7143236e-06 -388.6458 0 Loop time of 0.696989 on 1 procs for 761 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644539678 -388.64579928 -388.64579928 Force two-norm initial, final = 0.407755 1.62196e-08 Force max component initial, final = 0.305838 1.40772e-08 Final line search alpha, max atom move = 1 1.40772e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55568 | 0.55568 | 0.55568 | 0.0 | 79.73 Neigh | 0.027097 | 0.027097 | 0.027097 | 0.0 | 3.89 Comm | 0.033096 | 0.033096 | 0.033096 | 0.0 | 4.75 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.10 Other | | 0.08031 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66159 -388.61644 -388.61644 -279.7342 -379.90435 -77.896961 -381.40128 -388.61644 0 66200 -388.6196 -388.6196 -9.6411327 -6.5170128 -7.5609194 -14.845466 -388.6196 0 66300 -388.62017 -388.62017 2.1478038 2.820742 3.4795667 0.14310268 -388.62017 0 66400 -388.62018 -388.62018 -0.14931443 -1.1657981 0.64424833 0.073606516 -388.62018 0 66500 -388.62018 -388.62018 0.022100831 0.57199362 -0.6157333 0.11004218 -388.62018 0 66600 -388.62018 -388.62018 0.041830389 0.062371502 -0.063954338 0.127074 -388.62018 0 66700 -388.62018 -388.62018 0.014086185 4.9944601e-05 -0.01355642 0.055765029 -388.62018 0 66800 -388.62018 -388.62018 0.011677181 0.012018891 0.0018216118 0.021191041 -388.62018 0 66900 -388.62018 -388.62018 -0.00062875084 -0.00069371421 -0.00059753912 -0.00059499919 -388.62018 0 67000 -388.62018 -388.62018 2.6212317e-07 2.7759482e-07 2.6529167e-07 2.4348303e-07 -388.62018 0 67043 -388.62018 -388.62018 -1.6466247e-09 -8.4115548e-09 2.9167554e-09 5.5492528e-10 -388.62018 0 Loop time of 0.78205 on 1 procs for 884 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616444981 -388.620180305 -388.620180305 Force two-norm initial, final = 0.661055 1.7677e-11 Force max component initial, final = 0.457807 1.00923e-11 Final line search alpha, max atom move = 1 1.00923e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64485 | 0.64485 | 0.64485 | 0.0 | 82.46 Neigh | 0.049503 | 0.049503 | 0.049503 | 0.0 | 6.33 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 2.91 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.11 Other | | 0.06391 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67043 -388.59894 -388.59894 -343.47341 -472.06257 -80.081204 -478.27647 -388.59894 0 67100 -388.60657 -388.60657 -227.6944 -233.64545 -231.00696 -218.43079 -388.60657 0 67200 -388.61591 -388.61591 -106.82264 -172.18948 -78.782881 -69.495573 -388.61591 0 67300 -388.61663 -388.61663 -2.9928331 -4.2165496 -1.6164931 -3.1454565 -388.61663 0 67400 -388.61692 -388.61692 2.2692505 -2.1148474 8.5528387 0.36976025 -388.61692 0 67500 -388.61693 -388.61693 -0.51944589 -1.3522154 0.87522279 -1.081345 -388.61693 0 67600 -388.61693 -388.61693 -0.013147164 -0.084323268 0.11112561 -0.066243832 -388.61693 0 67700 -388.61693 -388.61693 0.0015283603 0.0029047282 -0.0049249556 0.0066053083 -388.61693 0 67800 -388.61693 -388.61693 -6.5302604e-05 -8.5071831e-05 -8.3128836e-05 -2.7707146e-05 -388.61693 0 67900 -388.61693 -388.61693 2.9435244e-08 1.6664429e-09 4.7801784e-08 3.8837507e-08 -388.61693 0 67908 -388.61693 -388.61693 6.0827193e-09 7.2798714e-09 3.8221286e-09 7.146158e-09 -388.61693 0 Loop time of 0.642795 on 1 procs for 865 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598943111 -388.616934459 -388.616934459 Force two-norm initial, final = 0.822877 2.01007e-11 Force max component initial, final = 0.573592 8.70325e-12 Final line search alpha, max atom move = 1 8.70325e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47665 | 0.47665 | 0.47665 | 0.0 | 74.15 Neigh | 0.085435 | 0.085435 | 0.085435 | 0.0 | 13.29 Comm | 0.023477 | 0.023477 | 0.023477 | 0.0 | 3.65 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.12 Other | | 0.05634 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 270 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67908 -388.64343 -388.64343 -482.16957 -404.12723 -261.7927 -780.58878 -388.64343 0 68000 -388.6602 -388.6602 -32.945621 -15.396698 32.751345 -116.19151 -388.6602 0 68100 -388.66078 -388.66078 -1.672223 -1.6157654 -1.6820947 -1.7188087 -388.66078 0 68200 -388.66079 -388.66079 -0.29421207 0.42374428 -2.891405 1.5850245 -388.66079 0 68300 -388.66079 -388.66079 -0.98286513 -0.8295292 -0.98147557 -1.1375906 -388.66079 0 68400 -388.66079 -388.66079 0.063722869 0.054751611 0.076414897 0.060002097 -388.66079 0 68500 -388.66079 -388.66079 0.15296624 0.33157224 -0.032248699 0.15957517 -388.66079 0 68600 -388.66079 -388.66079 0.035819376 0.012429262 0.013476296 0.081552571 -388.66079 0 68700 -388.66079 -388.66079 0.0016089339 0.0043365536 -0.0055303127 0.0060205608 -388.66079 0 68800 -388.66079 -388.66079 0.004957222 0.0042271642 0.006560589 0.0040839127 -388.66079 0 68900 -388.66079 -388.66079 7.6408994e-05 0.00060683565 -0.00013845695 -0.00023915172 -388.66079 0 68910 -388.66079 -388.66079 3.9230802e-05 1.0874647e-05 0.00013598336 -2.9165598e-05 -388.66079 0 Loop time of 0.941508 on 1 procs for 1002 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.643434259 -388.660788268 -388.660788268 Force two-norm initial, final = 1.12043 3.09875e-07 Force max component initial, final = 0.933277 1.62369e-07 Final line search alpha, max atom move = 1 1.62369e-07 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79027 | 0.79027 | 0.79027 | 0.0 | 83.94 Neigh | 0.044449 | 0.044449 | 0.044449 | 0.0 | 4.72 Comm | 0.024184 | 0.024184 | 0.024184 | 0.0 | 2.57 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.10 Other | | 0.08149 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68910 -388.7183 -388.7183 -484.67257 -408.25776 -215.10939 -830.65058 -388.7183 0 69000 -388.73324 -388.73324 -5.4773281 -6.9987519 -7.4195388 -2.0136935 -388.73324 0 69100 -388.73361 -388.73361 -10.318454 -6.0555526 -8.8822202 -16.017588 -388.73361 0 69200 -388.73362 -388.73362 0.8503035 0.53420296 0.078491097 1.9382165 -388.73362 0 69300 -388.73362 -388.73362 -0.1914652 -0.1077432 -0.31555616 -0.15109622 -388.73362 0 69400 -388.73362 -388.73362 -0.051477394 -0.037803061 -0.086328947 -0.030300173 -388.73362 0 69500 -388.73362 -388.73362 -0.021488516 -0.015224531 -0.03224629 -0.016994728 -388.73362 0 69600 -388.73362 -388.73362 -0.057746086 -0.089238291 -0.034201801 -0.049798165 -388.73362 0 69700 -388.73362 -388.73362 -0.008861499 -0.16704349 0.087835247 0.052623744 -388.73362 0 69780 -388.73362 -388.73362 0.0041490063 -0.051545405 0.053291368 0.010701055 -388.73362 0 Loop time of 0.635619 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.71830421 -388.733619197 -388.733619197 Force two-norm initial, final = 1.16375 9.83087e-05 Force max component initial, final = 0.991709 6.35408e-05 Final line search alpha, max atom move = 1 6.35408e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51117 | 0.51117 | 0.51117 | 0.0 | 80.42 Neigh | 0.040582 | 0.040582 | 0.040582 | 0.0 | 6.38 Comm | 0.02146 | 0.02146 | 0.02146 | 0.0 | 3.38 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.12 Other | | 0.06147 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69780 -388.81859 -388.81859 -341.40087 -286.0252 -151.32199 -586.85542 -388.81859 0 69800 -388.82706 -388.82706 37.919827 60.106779 -146.05544 199.70814 -388.82706 0 69900 -388.82888 -388.82888 8.6459252 -1.1844006 20.905889 6.216287 -388.82888 0 70000 -388.82892 -388.82892 0.048783657 0.022331351 0.13966946 -0.015649838 -388.82892 0 70100 -388.82892 -388.82892 1.2353925 2.0205971 1.1870356 0.4985447 -388.82892 0 70200 -388.82892 -388.82892 0.30077899 0.075623593 0.33757402 0.48913934 -388.82892 0 70300 -388.82892 -388.82892 0.0024339269 -0.0040133932 0.004399958 0.0069152158 -388.82892 0 70400 -388.82892 -388.82892 8.421902e-05 0.0018382119 -0.00090148054 -0.0006840743 -388.82892 0 70500 -388.82892 -388.82892 -1.9181649e-07 5.4664952e-06 -6.9706474e-06 9.2870271e-07 -388.82892 0 70600 -388.82892 -388.82892 -3.1848737e-09 -1.4686293e-08 1.0543857e-08 -5.4121853e-09 -388.82892 0 70651 -388.82892 -388.82892 5.2032725e-09 6.1053247e-09 4.9219559e-09 4.5825368e-09 -388.82892 0 Loop time of 0.703215 on 1 procs for 871 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.818591253 -388.828917766 -388.828917766 Force two-norm initial, final = 0.839682 1.31567e-11 Force max component initial, final = 0.699768 7.27366e-12 Final line search alpha, max atom move = 1 7.27366e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57617 | 0.57617 | 0.57617 | 0.0 | 81.93 Neigh | 0.039215 | 0.039215 | 0.039215 | 0.0 | 5.58 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 3.23 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.03 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.12 Other | | 0.06404 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70651 -388.92717 -388.92717 -347.08976 -199.12623 -91.947222 -750.19583 -388.92717 0 70700 -388.93892 -388.93892 -9.2194128 -11.906325 21.011109 -36.763021 -388.93892 0 70800 -388.94052 -388.94052 0.44535117 2.4571109 1.7245737 -2.8456312 -388.94052 0 70900 -388.94059 -388.94059 0.40776284 0.33150572 0.37801035 0.51377245 -388.94059 0 71000 -388.94059 -388.94059 1.0186795 0.58526854 1.6265432 0.84422661 -388.94059 0 71100 -388.94059 -388.94059 0.0017431354 -0.020728756 0.059812908 -0.033854745 -388.94059 0 71200 -388.94059 -388.94059 0.0025208143 -0.0016097022 -0.00098395715 0.010156102 -388.94059 0 71300 -388.94059 -388.94059 0.0073868381 -0.00070664553 0.0093345922 0.013532568 -388.94059 0 71400 -388.94059 -388.94059 -0.007087256 -0.0034049046 -0.0075433778 -0.010313486 -388.94059 0 71442 -388.94059 -388.94059 1.8516811e-05 -4.9619998e-05 6.2788997e-06 9.889153e-05 -388.94059 0 Loop time of 0.731505 on 1 procs for 791 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.927174909 -388.940591582 -388.940591582 Force two-norm initial, final = 0.970006 1.86922e-07 Force max component initial, final = 0.893785 1.17868e-07 Final line search alpha, max atom move = 1 1.17868e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53445 | 0.53445 | 0.53445 | 0.0 | 73.06 Neigh | 0.091435 | 0.091435 | 0.091435 | 0.0 | 12.50 Comm | 0.021682 | 0.021682 | 0.021682 | 0.0 | 2.96 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.10 Other | | 0.08307 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71442 -389.05639 -389.05639 -418.36441 -273.1498 -134.368 -847.57545 -389.05639 0 71500 -389.06878 -389.06878 1.7884466 1.4988674 -0.37148344 4.2379559 -389.06878 0 71600 -389.06927 -389.06927 9.5624533 7.6165947 8.1858107 12.884955 -389.06927 0 71700 -389.06928 -389.06928 -0.18883207 -0.029966868 -0.41173979 -0.12478955 -389.06928 0 71800 -389.06928 -389.06928 -0.037361305 0.021809192 -0.13871632 0.0048232069 -389.06928 0 71900 -389.06928 -389.06928 -0.083227892 -0.11304296 -0.044497534 -0.092143183 -389.06928 0 72000 -389.06928 -389.06928 -0.0041745057 -0.0040756896 -0.0045939776 -0.0038538499 -389.06928 0 72036 -389.06928 -389.06928 -3.3652801e-05 -3.7176371e-05 -5.9530508e-05 -4.2515248e-06 -389.06928 0 Loop time of 0.530787 on 1 procs for 594 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056394423 -389.069283663 -389.069283663 Force two-norm initial, final = 1.11593 6.79011e-07 Force max component initial, final = 1.00878 2.25643e-07 Final line search alpha, max atom move = 1 2.25643e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40202 | 0.40202 | 0.40202 | 0.0 | 75.74 Neigh | 0.041054 | 0.041054 | 0.041054 | 0.0 | 7.73 Comm | 0.01515 | 0.01515 | 0.01515 | 0.0 | 2.85 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.10 Other | | 0.07191 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72036 -389.19819 -389.19819 -359.49984 -203.27665 -121.07576 -754.1471 -389.19819 0 72100 -389.20738 -389.20738 1.8526295 -2.4495155 6.2812971 1.7261068 -389.20738 0 72200 -389.20782 -389.20782 -1.734374 0.82107585 -8.7434344 2.7192366 -389.20782 0 72300 -389.20782 -389.20782 -1.1220386 0.96723323 -2.8546785 -1.4786704 -389.20782 0 72400 -389.20782 -389.20782 -0.3788112 -3.9894592 2.2086406 0.64438502 -389.20782 0 72500 -389.20782 -389.20782 -0.0073062071 0.011195629 -0.050393307 0.017279056 -389.20782 0 72600 -389.20782 -389.20782 0.0022363005 0.0020631736 0.0091309843 -0.0044852562 -389.20782 0 72700 -389.20782 -389.20782 -0.0010150974 -0.0003460005 -0.00068746992 -0.0020118217 -389.20782 0 72800 -389.20782 -389.20782 -2.001178e-05 -2.438454e-05 -2.0419712e-05 -1.5231088e-05 -389.20782 0 72839 -389.20782 -389.20782 4.4335245e-07 -7.7844042e-06 6.3422817e-06 2.7721799e-06 -389.20782 0 Loop time of 1.02524 on 1 procs for 803 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198191717 -389.207821722 -389.207821722 Force two-norm initial, final = 0.98954 1.26692e-08 Force max component initial, final = 0.896742 9.24887e-09 Final line search alpha, max atom move = 1 9.24887e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84494 | 0.84494 | 0.84494 | 0.0 | 82.41 Neigh | 0.021854 | 0.021854 | 0.021854 | 0.0 | 2.13 Comm | 0.058011 | 0.058011 | 0.058011 | 0.0 | 5.66 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.07 Other | | 0.0995 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72839 -389.33541 -389.33541 -231.16908 -33.490943 -44.22925 -615.78706 -389.33541 0 72900 -389.3421 -389.3421 35.880707 90.822163 2.5582286 14.261728 -389.3421 0 73000 -389.34225 -389.34225 1.6310096 2.7136948 3.7929549 -1.6136209 -389.34225 0 73100 -389.34225 -389.34225 -1.0016616 0.76598562 -2.603303 -1.1676675 -389.34225 0 73200 -389.34225 -389.34225 -1.0361292 -1.6453008 -0.19225047 -1.2708363 -389.34225 0 73300 -389.34225 -389.34225 0.62550837 0.3079385 0.52774205 1.0408446 -389.34225 0 73400 -389.34225 -389.34225 0.77188069 1.4442994 1.0231154 -0.15177269 -389.34225 0 73500 -389.34225 -389.34225 0.12024946 0.16915937 0.043406732 0.14818229 -389.34225 0 73600 -389.34225 -389.34225 -0.001571405 0.022077947 0.045803766 -0.072595928 -389.34225 0 73700 -389.34225 -389.34225 -0.00028655097 0.0020238793 -0.0021045875 -0.00077894466 -389.34225 0 73800 -389.34225 -389.34225 1.9490024e-05 7.2840388e-05 -1.7827814e-05 3.4574995e-06 -389.34225 0 73831 -389.34225 -389.34225 -8.120518e-06 -7.4490568e-06 -8.1653704e-06 -8.7471268e-06 -389.34225 0 Loop time of 1.5126 on 1 procs for 992 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335405672 -389.342252244 -389.342252244 Force two-norm initial, final = 0.783911 1.90146e-08 Force max component initial, final = 0.731744 1.03969e-08 Final line search alpha, max atom move = 1 1.03969e-08 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2802 | 1.2802 | 1.2802 | 0.0 | 84.63 Neigh | 0.075186 | 0.075186 | 0.075186 | 0.0 | 4.97 Comm | 0.024683 | 0.024683 | 0.024683 | 0.0 | 1.63 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.07 Other | | 0.1313 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73831 -389.45631 -389.45631 -124.28216 86.898187 2.3281019 -462.07276 -389.45631 0 73900 -389.4607 -389.4607 1.1545201 6.310012 -8.3553126 5.508861 -389.4607 0 74000 -389.46077 -389.46077 0.9992213 -1.8069514 4.3972189 0.40739635 -389.46077 0 74100 -389.46077 -389.46077 0.3719013 -0.11713252 1.061885 0.17095139 -389.46077 0 74200 -389.46077 -389.46077 0.084244154 -0.088061769 0.33466084 0.0061333885 -389.46077 0 74300 -389.46077 -389.46077 0.1309352 0.078946984 0.25648079 0.05737781 -389.46077 0 74400 -389.46077 -389.46077 0.014922818 0.013343096 0.024316935 0.007108423 -389.46077 0 74500 -389.46077 -389.46077 0.060943197 0.099123039 0.032343923 0.051362627 -389.46077 0 74600 -389.46077 -389.46077 6.589161e-05 -0.00084239394 -0.00027424719 0.001314316 -389.46077 0 74700 -389.46077 -389.46077 6.488678e-07 -1.5813338e-05 8.3912256e-06 9.3687155e-06 -389.46077 0 74743 -389.46077 -389.46077 -1.040696e-07 -2.7358373e-07 -3.8686389e-07 3.4823882e-07 -389.46077 0 Loop time of 0.963628 on 1 procs for 912 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456305057 -389.460772668 -389.460772668 Force two-norm initial, final = 0.601755 1.10503e-09 Force max component initial, final = 0.548852 4.59405e-10 Final line search alpha, max atom move = 1 4.59405e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73279 | 0.73279 | 0.73279 | 0.0 | 76.04 Neigh | 0.10105 | 0.10105 | 0.10105 | 0.0 | 10.49 Comm | 0.037394 | 0.037394 | 0.037394 | 0.0 | 3.88 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.10 Other | | 0.09126 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74743 -389.55138 -389.55138 -99.037128 95.031254 21.9047 -414.04734 -389.55138 0 74800 -389.55394 -389.55394 4.6481588 13.716772 -6.8102358 7.0379401 -389.55394 0 74900 -389.55398 -389.55398 0.78191752 -0.17516717 1.0303312 1.4905886 -389.55398 0 75000 -389.55398 -389.55398 0.95661248 2.2257919 0.31397517 0.33007036 -389.55398 0 75100 -389.55398 -389.55398 -0.17439026 1.1732883 -0.8543994 -0.84205967 -389.55398 0 75200 -389.55398 -389.55398 0.11168051 0.14439376 0.010362376 0.18028539 -389.55398 0 75300 -389.55398 -389.55398 0.012804355 -0.0018194364 0.013068042 0.02716446 -389.55398 0 75400 -389.55398 -389.55398 0.077687207 0.078171834 0.088599088 0.0662907 -389.55398 0 75500 -389.55398 -389.55398 -0.0086010695 0.014636908 -0.051555293 0.011115176 -389.55398 0 75600 -389.55398 -389.55398 0.00027695021 -0.0012805787 0.0012929053 0.00081852404 -389.55398 0 75700 -389.55398 -389.55398 5.5933936e-06 6.1741311e-06 5.5282625e-06 5.0777871e-06 -389.55398 0 75800 -389.55398 -389.55398 -9.3675087e-08 -1.276972e-07 -3.6640826e-08 -1.1668723e-07 -389.55398 0 75900 -389.55398 -389.55398 1.0130513e-08 1.0162231e-08 -7.3621029e-10 2.0965519e-08 -389.55398 0 75981 -389.55398 -389.55398 8.7234076e-09 9.7522178e-09 1.0381304e-08 6.0367011e-09 -389.55398 0 Loop time of 1.56085 on 1 procs for 1238 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 = -389.551375612 -389.553976238 -389.553976238 Force two-norm initial, final = 0.532868 1.90116e-11 Force max component initial, final = 0.491681 1.23261e-11 Final line search alpha, max atom move = 1 1.23261e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2925 | 1.2925 | 1.2925 | 0.0 | 82.81 Neigh | 0.022205 | 0.022205 | 0.022205 | 0.0 | 1.42 Comm | 0.067346 | 0.067346 | 0.067346 | 0.0 | 4.31 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.08 Other | | 0.1772 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75981 -389.61405 -389.61405 -112.43193 0.99211588 32.268097 -370.55599 -389.61405 0 76000 -389.61533 -389.61533 -12.835985 19.202508 -91.955551 34.245087 -389.61533 0 76100 -389.61551 -389.61551 2.1783017 2.5976764 -0.19228829 4.1295168 -389.61551 0 76200 -389.61552 -389.61552 -2.9005704 -0.89303548 -3.7595379 -4.0491377 -389.61552 0 76300 -389.61553 -389.61553 -0.74190943 -1.0527752 -0.12448048 -1.0484726 -389.61553 0 76400 -389.61553 -389.61553 0.23586369 0.30100779 0.29095534 0.11562793 -389.61553 0 76500 -389.61553 -389.61553 0.003941147 0.0071936255 0.0042181557 0.00041165981 -389.61553 0 76600 -389.61553 -389.61553 0.0036634438 0.0062700844 0.0025379506 0.0021822962 -389.61553 0 76700 -389.61553 -389.61553 0.00045529283 0.00045792875 0.00044370823 0.00046424152 -389.61553 0 76701 -389.61553 -389.61553 -4.9219024e-07 1.2449227e-06 -2.9316996e-06 2.102062e-07 -389.61553 0 Loop time of 0.740094 on 1 procs for 720 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 = -389.614051024 -389.615527788 -389.615527788 Force two-norm initial, final = 0.45501 1.79774e-07 Force max component initial, final = 0.439977 3.60918e-08 Final line search alpha, max atom move = 1 3.60918e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61418 | 0.61418 | 0.61418 | 0.0 | 82.99 Neigh | 0.029568 | 0.029568 | 0.029568 | 0.0 | 4.00 Comm | 0.035373 | 0.035373 | 0.035373 | 0.0 | 4.78 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.11 Other | | 0.05996 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76701 -389.64702 -389.64702 -48.559351 -41.79086 45.27186 -149.15905 -389.64702 0 76800 -389.64723 -389.64723 -4.867021 -5.9994478 -5.816176 -2.7854391 -389.64723 0 76900 -389.64723 -389.64723 -2.4165124 -1.8667249 -3.3367571 -2.0460551 -389.64723 0 77000 -389.64723 -389.64723 -0.036163977 -0.21282293 0.06815266 0.036178333 -389.64723 0 77100 -389.64723 -389.64723 -0.013106211 -0.011756785 -0.013749045 -0.013812804 -389.64723 0 77150 -389.64723 -389.64723 -0.016168239 0.00093130231 -0.026224007 -0.023212013 -389.64723 0 Loop time of 0.713495 on 1 procs for 449 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.647018391 -389.647234637 -389.647234637 Force two-norm initial, final = 0.195666 4.16986e-05 Force max component initial, final = 0.177075 3.11267e-05 Final line search alpha, max atom move = 1 3.11267e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58859 | 0.58859 | 0.58859 | 0.0 | 82.49 Neigh | 0.031437 | 0.031437 | 0.031437 | 0.0 | 4.41 Comm | 0.012185 | 0.012185 | 0.012185 | 0.0 | 1.71 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.06 Other | | 0.08074 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77150 -389.6542 -389.6542 -6.9033807 -55.419468 61.125823 -26.416497 -389.6542 0 77200 -389.65421 -389.65421 0.18845666 -0.20118402 -0.21880149 0.9853555 -389.65421 0 77300 -389.65421 -389.65421 0.07309608 0.59064985 -0.058828919 -0.31253269 -389.65421 0 77400 -389.65421 -389.65421 0.078984783 0.068189805 0.09789474 0.070869804 -389.65421 0 77500 -389.65421 -389.65421 0.03211794 0.019182131 0.047455946 0.029715743 -389.65421 0 77600 -389.65421 -389.65421 -1.7383738e-05 -1.9240413e-05 8.4617199e-05 -0.000117528 -389.65421 0 77700 -389.65421 -389.65421 2.0870196e-06 2.110997e-06 1.7181328e-06 2.4319289e-06 -389.65421 0 77800 -389.65421 -389.65421 -5.6622016e-09 -3.8592672e-09 -1.7747642e-08 4.6203043e-09 -389.65421 0 77816 -389.65421 -389.65421 1.7622727e-09 2.3695152e-09 -1.4263054e-08 1.7180357e-08 -389.65421 0 Loop time of 0.751894 on 1 procs for 666 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 = -389.654199015 -389.654210433 -389.654210433 Force two-norm initial, final = 0.103002 2.96437e-11 Force max component initial, final = 0.0725612 2.03949e-11 Final line search alpha, max atom move = 1 2.03949e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65676 | 0.65676 | 0.65676 | 0.0 | 87.35 Neigh | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.21 Comm | 0.04666 | 0.04666 | 0.04666 | 0.0 | 6.21 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.08 Other | | 0.04612 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 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 : 77816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77816 -389.64361 -389.64361 12.50551 4.1432341 -8.3659021 41.739198 -389.64361 0 77900 -389.64362 -389.64362 -0.31012106 -0.62244959 0.0097468458 -0.31766044 -389.64362 0 78000 -389.64362 -389.64362 -0.062006853 0.002032159 -0.0061365718 -0.18191615 -389.64362 0 78100 -389.64362 -389.64362 0.013487053 0.031180109 0.023199293 -0.013918242 -389.64362 0 78200 -389.64362 -389.64362 -2.4043079e-05 0.00061859824 3.449633e-05 -0.00072522381 -389.64362 0 78300 -389.64362 -389.64362 -3.5815266e-05 -0.00019602018 -0.00010444903 0.00019302342 -389.64362 0 78400 -389.64362 -389.64362 6.1453982e-05 4.9176022e-05 0.00017969952 -4.4513591e-05 -389.64362 0 78500 -389.64362 -389.64362 -1.0181531e-07 -2.1832525e-07 -1.5366024e-07 6.6539546e-08 -389.64362 0 78600 -389.64362 -389.64362 -1.4190808e-08 -4.9621668e-08 -1.6936078e-07 1.7641003e-07 -389.64362 0 78700 -389.64362 -389.64362 -8.2236206e-08 -6.0885277e-08 -1.18859e-07 -6.6964342e-08 -389.64362 0 78764 -389.64362 -389.64362 -1.1162261e-08 -1.5851428e-08 -7.9382099e-09 -9.6971451e-09 -389.64362 0 Loop time of 0.833346 on 1 procs for 948 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643605557 -389.643620333 -389.643620333 Force two-norm initial, final = 0.0517177 2.73877e-11 Force max component initial, final = 0.0495472 1.88171e-11 Final line search alpha, max atom move = 1 1.88171e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74111 | 0.74111 | 0.74111 | 0.0 | 88.93 Neigh | 0.0036149 | 0.0036149 | 0.0036149 | 0.0 | 0.43 Comm | 0.020597 | 0.020597 | 0.020597 | 0.0 | 2.47 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.10 Other | | 0.06696 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78764 -389.62834 -389.62834 22.572275 -72.924576 72.611759 68.029643 -389.62834 0 78800 -389.62839 -389.62839 -4.5855242 -4.5577153 -4.3914115 -4.8074457 -389.62839 0 78900 -389.62839 -389.62839 -0.083965861 -0.30223869 -0.17744528 0.22778639 -389.62839 0 78910 -389.62839 -389.62839 0.031171094 0.038835227 0.12691629 -0.072238229 -389.62839 0 Loop time of 0.179512 on 1 procs for 146 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628342112 -389.62839305 -389.62839305 Force two-norm initial, final = 0.147552 0.000181785 Force max component initial, final = 0.0865679 0.000150653 Final line search alpha, max atom move = 1 0.000150653 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13512 | 0.13512 | 0.13512 | 0.0 | 75.27 Neigh | 0.0052147 | 0.0052147 | 0.0052147 | 0.0 | 2.90 Comm | 0.0037496 | 0.0037496 | 0.0037496 | 0.0 | 2.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.07 Other | | 0.03526 | | | 19.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 78910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78910 -389.60072 -389.60072 29.881812 -119.47756 67.322216 141.80078 -389.60072 0 79000 -389.6009 -389.6009 -0.84387214 -2.1201259 -1.350698 0.93920749 -389.6009 0 79100 -389.6009 -389.6009 -0.49125018 0.057436936 -0.47294776 -1.0582397 -389.6009 0 79200 -389.6009 -389.6009 -0.76953534 -0.85297642 -0.89328245 -0.56234717 -389.6009 0 79300 -389.6009 -389.6009 0.083912268 0.08251585 0.18049058 -0.011269628 -389.6009 0 79400 -389.6009 -389.6009 0.00071811779 -0.001098892 0.00069821847 0.0025550269 -389.6009 0 79500 -389.6009 -389.6009 -0.00010514383 -8.3613167e-05 -0.00012094119 -0.00011087712 -389.6009 0 79600 -389.6009 -389.6009 3.0892418e-05 3.123502e-05 2.6151606e-05 3.529063e-05 -389.6009 0 79686 -389.6009 -389.6009 1.0451872e-08 -5.5128277e-07 1.057851e-07 4.7685328e-07 -389.6009 0 Loop time of 0.922546 on 1 procs for 776 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.600724678 -389.60090457 -389.60090457 Force two-norm initial, final = 0.236825 8.84769e-10 Force max component initial, final = 0.168335 6.54584e-10 Final line search alpha, max atom move = 1 6.54584e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80014 | 0.80014 | 0.80014 | 0.0 | 86.73 Neigh | 0.0078175 | 0.0078175 | 0.0078175 | 0.0 | 0.85 Comm | 0.030306 | 0.030306 | 0.030306 | 0.0 | 3.29 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.08 Other | | 0.0834 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79686 -389.56688 -389.56688 3.4844118 -201.49747 41.384131 170.56658 -389.56688 0 79700 -389.56708 -389.56708 9.1030807 -33.833583 65.020601 -3.877776 -389.56708 0 79800 -389.56712 -389.56712 -2.4529123 -1.8828058 -2.5471972 -2.928734 -389.56712 0 79900 -389.56712 -389.56712 0.00028368754 0.012238809 -0.070580021 0.059192274 -389.56712 0 80000 -389.56712 -389.56712 -0.0035071099 -0.0060790512 -0.023870406 0.019428127 -389.56712 0 80100 -389.56712 -389.56712 -0.0083490559 -0.0050085914 -0.010840856 -0.0091977204 -389.56712 0 80200 -389.56712 -389.56712 -0.00023928489 -0.00013560538 -0.00011949012 -0.00046275918 -389.56712 0 80237 -389.56712 -389.56712 -0.00043095107 -0.00040302464 -0.00036475367 -0.00052507491 -389.56712 0 Loop time of 0.486545 on 1 procs for 551 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.5668849 -389.567124731 -389.567124731 Force two-norm initial, final = 0.319394 9.25298e-07 Force max component initial, final = 0.239212 6.23217e-07 Final line search alpha, max atom move = 1 6.23217e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37586 | 0.37586 | 0.37586 | 0.0 | 77.25 Neigh | 0.013491 | 0.013491 | 0.013491 | 0.0 | 2.77 Comm | 0.013681 | 0.013681 | 0.013681 | 0.0 | 2.81 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.11 Other | | 0.08287 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80237 -389.53121 -389.53121 -30.446972 -240.24058 -4.6705645 153.57023 -389.53121 0 80300 -389.53142 -389.53142 -0.2185419 -2.514795 1.4611493 0.39801999 -389.53142 0 80400 -389.53142 -389.53142 1.1829585 1.1474066 1.2642011 1.1372679 -389.53142 0 80500 -389.53142 -389.53142 0.0013661773 0.0011533207 0.0022447481 0.00070046297 -389.53142 0 80506 -389.53142 -389.53142 0.0095767179 0.013176766 0.0034389957 0.012114392 -389.53142 0 Loop time of 0.415435 on 1 procs for 269 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531210891 -389.53142284 -389.53142284 Force two-norm initial, final = 0.339834 2.49462e-05 Force max component initial, final = 0.285209 1.56473e-05 Final line search alpha, max atom move = 1 1.56473e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33554 | 0.33554 | 0.33554 | 0.0 | 80.77 Neigh | 0.038931 | 0.038931 | 0.038931 | 0.0 | 9.37 Comm | 0.0070901 | 0.0070901 | 0.0070901 | 0.0 | 1.71 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.06 Other | | 0.03357 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80506 -389.49614 -389.49614 -44.675125 -163.20348 -55.543235 84.721336 -389.49614 0 80600 -389.49623 -389.49623 -0.029271606 -0.019916451 0.036989633 -0.104888 -389.49623 0 80700 -389.49623 -389.49623 0.077193105 0.13229949 0.060031362 0.03924846 -389.49623 0 80758 -389.49623 -389.49623 -0.029491326 -0.0023163872 -0.014184806 -0.071972784 -389.49623 0 Loop time of 0.284845 on 1 procs for 252 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496135323 -389.496226754 -389.496226754 Force two-norm initial, final = 0.229265 8.79626e-05 Force max component initial, final = 0.193748 8.54247e-05 Final line search alpha, max atom move = 1 8.54247e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25258 | 0.25258 | 0.25258 | 0.0 | 88.67 Neigh | 0.0062146 | 0.0062146 | 0.0062146 | 0.0 | 2.18 Comm | 0.0063119 | 0.0063119 | 0.0063119 | 0.0 | 2.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.09 Other | | 0.01946 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80758 -389.46619 -389.46619 33.843998 33.470795 -51.821167 119.88237 -389.46619 0 80800 -389.46632 -389.46632 16.139575 18.240094 10.457945 19.720686 -389.46632 0 80900 -389.46633 -389.46633 1.9693995 -0.49060371 4.0953834 2.3034187 -389.46633 0 81000 -389.46633 -389.46633 0.91142565 2.4608298 0.92985466 -0.65640754 -389.46633 0 81100 -389.46633 -389.46633 1.2068694 2.2085102 1.5589294 -0.14683148 -389.46633 0 81200 -389.46633 -389.46633 -0.13625961 -0.18874042 -0.091760855 -0.12827755 -389.46633 0 81300 -389.46633 -389.46633 -0.01244218 -0.053022754 -0.0011975016 0.016893717 -389.46633 0 81400 -389.46633 -389.46633 -0.011575226 -0.0076501625 -0.019120398 -0.0079551191 -389.46633 0 81500 -389.46633 -389.46633 -0.00041280479 -0.0012216577 0.00058999368 -0.00060675029 -389.46633 0 81600 -389.46633 -389.46633 2.518628e-06 4.1983451e-06 3.3809382e-06 -2.3399334e-08 -389.46633 0 81700 -389.46633 -389.46633 9.9726846e-09 5.4725988e-09 -9.1808161e-09 3.3626271e-08 -389.46633 0 81800 -389.46633 -389.46633 8.6119321e-10 -2.6040599e-09 2.6832487e-09 2.5043908e-09 -389.46633 0 81900 -389.46633 -389.46633 -1.4759697e-08 -1.1761488e-08 -1.6628474e-08 -1.5889131e-08 -389.46633 0 81947 -389.46633 -389.46633 4.6872979e-10 1.1428326e-09 -3.0651271e-09 3.3284839e-09 -389.46633 0 Loop time of 1.48589 on 1 procs for 1189 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466188951 -389.466329486 -389.466329486 Force two-norm initial, final = 0.163189 6.42413e-12 Force max component initial, final = 0.142314 3.95095e-12 Final line search alpha, max atom move = 1 3.95095e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3337 | 1.3337 | 1.3337 | 0.0 | 89.76 Neigh | 0.0068164 | 0.0068164 | 0.0068164 | 0.0 | 0.46 Comm | 0.029853 | 0.029853 | 0.029853 | 0.0 | 2.01 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.08 Other | | 0.114 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81947 -389.44621 -389.44621 91.234309 172.05678 -39.845721 141.49187 -389.44621 0 82000 -389.44637 -389.44637 0.00087847285 1.7987938 -2.3150809 0.51892244 -389.44637 0 82100 -389.44638 -389.44638 -0.29808403 -0.61187197 -0.27580302 -0.0065771022 -389.44638 0 82200 -389.44638 -389.44638 -0.40360151 -0.55127185 -0.17109425 -0.48843844 -389.44638 0 82300 -389.44638 -389.44638 0.39607606 1.0043444 0.21791985 -0.034036082 -389.44638 0 82400 -389.44638 -389.44638 -0.10136357 -0.12463453 -0.083717682 -0.09573851 -389.44638 0 82500 -389.44638 -389.44638 -0.0011561996 -0.0012561014 -0.0016983456 -0.00051415184 -389.44638 0 82592 -389.44638 -389.44638 -2.5579752e-06 -3.0084283e-05 2.4216039e-05 -1.8056818e-06 -389.44638 0 Loop time of 0.594341 on 1 procs for 645 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446207935 -389.446384717 -389.446384717 Force two-norm initial, final = 0.270441 4.63036e-08 Force max component initial, final = 0.204263 3.5713e-08 Final line search alpha, max atom move = 1 3.5713e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51043 | 0.51043 | 0.51043 | 0.0 | 85.88 Neigh | 0.014968 | 0.014968 | 0.014968 | 0.0 | 2.52 Comm | 0.016304 | 0.016304 | 0.016304 | 0.0 | 2.74 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.11 Other | | 0.05188 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82592 -389.43211 -389.43211 21.973112 -6.8138912 -32.271487 105.00471 -389.43211 0 82600 -389.43214 -389.43214 9.0804489 3.5826295 -1.7475645 25.406282 -389.43214 0 82700 -389.43217 -389.43217 0.3494602 0.94555775 0.0068263416 0.09599651 -389.43217 0 82800 -389.43217 -389.43217 -0.25168713 -0.046160888 -0.2596957 -0.44920482 -389.43217 0 82900 -389.43217 -389.43217 -0.099353188 -0.12250352 -0.058351244 -0.1172048 -389.43217 0 83000 -389.43217 -389.43217 -0.0015812375 -0.059349654 0.0085510938 0.046054848 -389.43217 0 83100 -389.43217 -389.43217 -0.00071947575 -0.00065778239 -0.00075481532 -0.00074582953 -389.43217 0 83198 -389.43217 -389.43217 -6.2697234e-05 -6.1188079e-05 -5.8186012e-05 -6.8717613e-05 -389.43217 0 Loop time of 0.913705 on 1 procs for 606 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43210613 -389.43216865 -389.43216865 Force two-norm initial, final = 0.131417 1.29666e-07 Force max component initial, final = 0.124676 8.15831e-08 Final line search alpha, max atom move = 1 8.15831e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76645 | 0.76645 | 0.76645 | 0.0 | 83.88 Neigh | 0.012264 | 0.012264 | 0.012264 | 0.0 | 1.34 Comm | 0.043063 | 0.043063 | 0.043063 | 0.0 | 4.71 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.07 Other | | 0.09119 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83198 -389.41813 -389.41813 40.682611 0.93124968 1.4677724 119.64881 -389.41813 0 83200 -389.41814 -389.41814 -9.6027388 -6.9553952 -8.3622091 -13.490612 -389.41814 0 83300 -389.4182 -389.4182 0.31912698 -1.5116806 0.9813788 1.4876828 -389.4182 0 83400 -389.41821 -389.41821 -0.12131838 -0.23563368 0.053236558 -0.18155801 -389.41821 0 83467 -389.41821 -389.41821 0.01136468 0.0018230845 0.016599614 0.01567134 -389.41821 0 Loop time of 0.376582 on 1 procs for 269 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418127377 -389.418205028 -389.418205028 Force two-norm initial, final = 0.142958 3.84581e-05 Force max component initial, final = 0.142068 1.97123e-05 Final line search alpha, max atom move = 1 1.97123e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30891 | 0.30891 | 0.30891 | 0.0 | 82.03 Neigh | 0.026914 | 0.026914 | 0.026914 | 0.0 | 7.15 Comm | 0.022215 | 0.022215 | 0.022215 | 0.0 | 5.90 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.06 Other | | 0.01825 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83467 -389.40953 -389.40953 -28.038756 -178.05748 11.318298 82.622915 -389.40953 0 83500 -389.40959 -389.40959 -1.2433073 -4.2713001 -6.4345897 6.9759677 -389.40959 0 83600 -389.4096 -389.4096 0.29866668 0.73796956 -0.31439122 0.47242169 -389.4096 0 83700 -389.4096 -389.4096 0.27806091 0.15146846 -0.062921776 0.74563604 -389.4096 0 83800 -389.4096 -389.4096 0.077499256 -0.047752732 0.15667721 0.12357329 -389.4096 0 83900 -389.4096 -389.4096 0.024308799 0.035901 0.038571068 -0.0015456723 -389.4096 0 84000 -389.4096 -389.4096 -0.0012550921 1.4392538e-05 -0.00029334233 -0.0034863265 -389.4096 0 84100 -389.4096 -389.4096 -6.3510048e-06 -1.106948e-05 -1.8041159e-05 1.0057624e-05 -389.4096 0 84200 -389.4096 -389.4096 5.0085451e-07 4.8213608e-08 2.8477002e-07 1.1695799e-06 -389.4096 0 84300 -389.4096 -389.4096 7.9965831e-09 2.8436602e-09 1.5886595e-08 5.2594939e-09 -389.4096 0 84378 -389.4096 -389.4096 2.0868985e-08 2.3486014e-08 3.3874176e-08 5.2467664e-09 -389.4096 0 Loop time of 1.31297 on 1 procs for 911 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409534278 -389.409598336 -389.409598336 Force two-norm initial, final = 0.233899 4.95631e-11 Force max component initial, final = 0.211435 4.02209e-11 Final line search alpha, max atom move = 1 4.02209e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 86.08 Neigh | 0.0026457 | 0.0026457 | 0.0026457 | 0.0 | 0.20 Comm | 0.070154 | 0.070154 | 0.070154 | 0.0 | 5.34 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.07 Other | | 0.1088 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 84378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84378 -389.41107 -389.41107 11.550424 -80.539551 23.189485 92.001337 -389.41107 0 84400 -389.41112 -389.41112 -2.932914 -8.6234488 3.5788479 -3.7541409 -389.41112 0 84500 -389.41113 -389.41113 -0.089092601 -0.15578575 -0.11307934 0.0015872898 -389.41113 0 84600 -389.41113 -389.41113 -0.077966295 -0.23982858 -0.17438271 0.1803124 -389.41113 0 84700 -389.41113 -389.41113 -0.013874414 -0.078885256 -0.0044748401 0.041736854 -389.41113 0 84800 -389.41113 -389.41113 -0.0014608984 0.0013415815 -0.0047480051 -0.00097627159 -389.41113 0 84900 -389.41113 -389.41113 -1.3325637e-05 -1.1919055e-05 -1.454117e-05 -1.3516687e-05 -389.41113 0 84980 -389.41113 -389.41113 -1.4294364e-07 5.5703045e-08 -5.0482517e-07 2.0291197e-08 -389.41113 0 Loop time of 0.508185 on 1 procs for 602 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411073964 -389.411130872 -389.411130872 Force two-norm initial, final = 0.148801 9.93745e-10 Force max component initial, final = 0.109244 5.9944e-10 Final line search alpha, max atom move = 1 5.9944e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43399 | 0.43399 | 0.43399 | 0.0 | 85.40 Neigh | 0.0050919 | 0.0050919 | 0.0050919 | 0.0 | 1.00 Comm | 0.013017 | 0.013017 | 0.013017 | 0.0 | 2.56 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.11 Other | | 0.05541 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84980 -389.41893 -389.41893 101.30909 118.74459 33.616388 151.56628 -389.41893 0 85000 -389.41901 -389.41901 3.2729103 -2.3203757 1.7362417 10.402865 -389.41901 0 85100 -389.41905 -389.41905 1.1559343 1.0599192 1.2736141 1.1342695 -389.41905 0 85200 -389.41905 -389.41905 -0.0012847229 0.010000593 -0.0015344574 -0.012320305 -389.41905 0 85300 -389.41905 -389.41905 0.0030333143 0.0031213685 0.0025492097 0.0034293647 -389.41905 0 85400 -389.41905 -389.41905 -1.8569647e-05 -0.00021267153 0.00023749629 -8.05337e-05 -389.41905 0 85500 -389.41905 -389.41905 8.9345993e-07 4.5735967e-07 1.3351787e-06 8.878414e-07 -389.41905 0 85600 -389.41905 -389.41905 -7.0721936e-08 -7.456587e-08 -2.9714087e-08 -1.0788585e-07 -389.41905 0 85682 -389.41905 -389.41905 -8.0101007e-09 -1.5330293e-08 1.9429162e-09 -1.0642926e-08 -389.41905 0 Loop time of 0.618297 on 1 procs for 702 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418925542 -389.419048644 -389.419048644 Force two-norm initial, final = 0.232801 2.41744e-11 Force max component initial, final = 0.179977 1.82049e-11 Final line search alpha, max atom move = 1 1.82049e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49163 | 0.49163 | 0.49163 | 0.0 | 79.51 Neigh | 0.013886 | 0.013886 | 0.013886 | 0.0 | 2.25 Comm | 0.03904 | 0.03904 | 0.03904 | 0.0 | 6.31 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.10 Other | | 0.07301 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85682 -389.42953 -389.42953 159.41542 220.99016 32.252669 225.00344 -389.42953 0 85700 -389.42979 -389.42979 -4.4463571 -10.796053 -7.8170027 5.2739841 -389.42979 0 85800 -389.42987 -389.42987 0.49046767 0.5459616 0.54901858 0.37642282 -389.42987 0 85900 -389.42987 -389.42987 -0.18926037 -0.357965 -0.26458298 0.054766882 -389.42987 0 86000 -389.42987 -389.42987 -0.0060239589 -0.0056098316 -0.0061849288 -0.0062771164 -389.42987 0 86100 -389.42987 -389.42987 -1.4490817e-06 2.0632475e-06 -6.4306796e-06 2.0187e-08 -389.42987 0 86200 -389.42987 -389.42987 -3.9698362e-10 -3.5258413e-09 4.3325125e-09 -1.9976221e-09 -389.42987 0 86233 -389.42987 -389.42987 -8.5131867e-10 1.4179753e-09 -2.3616614e-09 -1.6102699e-09 -389.42987 0 Loop time of 0.40463 on 1 procs for 551 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429532919 -389.429871633 -389.429871633 Force two-norm initial, final = 0.377601 1.48142e-11 Force max component initial, final = 0.267217 3.14572e-12 Final line search alpha, max atom move = 1 3.14572e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32388 | 0.32388 | 0.32388 | 0.0 | 80.04 Neigh | 0.019713 | 0.019713 | 0.019713 | 0.0 | 4.87 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 5.70 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.12 Other | | 0.03738 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86233 -389.44187 -389.44187 160.6096 180.03537 20.270959 281.52248 -389.44187 0 86300 -389.44242 -389.44242 -2.5628703 -4.4832618 -0.51483963 -2.6905095 -389.44242 0 86400 -389.44245 -389.44245 -0.21045777 -0.25938539 -0.14615115 -0.22583676 -389.44245 0 86500 -389.44245 -389.44245 0.029960542 0.01467151 0.038293696 0.036916419 -389.44245 0 86600 -389.44245 -389.44245 -0.0016156709 0.00869298 0.0090465184 -0.022586511 -389.44245 0 86700 -389.44245 -389.44245 2.6318234e-05 2.1723205e-05 2.8945496e-05 2.8286001e-05 -389.44245 0 86800 -389.44245 -389.44245 -2.3931083e-06 -1.372116e-06 -2.0506619e-06 -3.756547e-06 -389.44245 0 86900 -389.44245 -389.44245 -6.4557664e-08 -4.8920781e-08 -7.408195e-08 -7.067026e-08 -389.44245 0 86936 -389.44245 -389.44245 -1.3800887e-08 -2.3402857e-09 -9.492163e-09 -2.9570213e-08 -389.44245 0 Loop time of 0.594593 on 1 procs for 703 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441870289 -389.442450464 -389.442450464 Force two-norm initial, final = 0.399209 4.08583e-11 Force max component initial, final = 0.334418 3.51237e-11 Final line search alpha, max atom move = 1 3.51237e-11 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51571 | 0.51571 | 0.51571 | 0.0 | 86.73 Neigh | 0.017138 | 0.017138 | 0.017138 | 0.0 | 2.88 Comm | 0.015225 | 0.015225 | 0.015225 | 0.0 | 2.56 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.10 Other | | 0.0458 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 123.966 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86936 -389.4541 -389.4541 160.68122 114.96753 20.086181 346.98996 -389.4541 0 87000 -389.45493 -389.45493 -16.209501 -31.993014 -18.916484 2.2809948 -389.45493 0 87100 -389.45504 -389.45504 0.086032196 0.077778747 -0.018406927 0.19872477 -389.45504 0 87200 -389.45504 -389.45504 0.22040569 0.43617125 -0.012653276 0.23769909 -389.45504 0 87300 -389.45504 -389.45504 -0.5824617 -0.43859574 -0.66269242 -0.64609692 -389.45504 0 87400 -389.45504 -389.45504 -0.058838588 -0.059141663 -0.060407173 -0.056966928 -389.45504 0 87500 -389.45504 -389.45504 0.0015925465 0.0024132113 0.0021875628 0.00017686544 -389.45504 0 87600 -389.45504 -389.45504 -0.00017577191 -0.00021173994 -0.00020209695 -0.00011347885 -389.45504 0 87636 -389.45504 -389.45504 -4.482894e-05 -5.3237194e-05 -5.0749789e-05 -3.0499837e-05 -389.45504 0 Loop time of 0.504717 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454100358 -389.455044552 -389.455044552 Force two-norm initial, final = 0.436876 9.63415e-08 Force max component initial, final = 0.412301 6.32797e-08 Final line search alpha, max atom move = 1 6.32797e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40765 | 0.40765 | 0.40765 | 0.0 | 80.77 Neigh | 0.030828 | 0.030828 | 0.030828 | 0.0 | 6.11 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 3.38 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.13 Other | | 0.04843 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87636 -389.46396 -389.46396 80.086752 28.874894 22.550265 188.8351 -389.46396 0 87700 -389.46422 -389.46422 0.87792023 2.3573597 5.7844407 -5.5080397 -389.46422 0 87800 -389.46427 -389.46427 -1.1000441 -1.1126321 -0.54275967 -1.6447404 -389.46427 0 87900 -389.46427 -389.46427 0.034575403 0.065383808 0.11286074 -0.074518341 -389.46427 0 88000 -389.46427 -389.46427 -0.039158601 -0.047792524 -0.03731258 -0.032370698 -389.46427 0 88096 -389.46427 -389.46427 0.096130407 0.087858803 0.10434877 0.096183652 -389.46427 0 Loop time of 0.330987 on 1 procs for 460 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463959105 -389.464267369 -389.464267369 Force two-norm initial, final = 0.229653 0.000199013 Force max component initial, final = 0.224455 0.000124068 Final line search alpha, max atom move = 1 0.000124068 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26882 | 0.26882 | 0.26882 | 0.0 | 81.22 Neigh | 0.018422 | 0.018422 | 0.018422 | 0.0 | 5.57 Comm | 0.011142 | 0.011142 | 0.011142 | 0.0 | 3.37 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.13 Other | | 0.0321 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88096 -389.46379 -389.46379 -47.567065 -48.254208 19.476266 -113.92325 -389.46379 0 88100 -389.4638 -389.4638 -42.829653 -38.27664 -15.458625 -74.753694 -389.4638 0 88200 -389.46388 -389.46388 1.0476612 2.5114296 2.6269859 -1.9954318 -389.46388 0 88300 -389.46388 -389.46388 0.11091 0.12352898 -0.083089955 0.29229096 -389.46388 0 88400 -389.46388 -389.46388 0.032755332 0.061360906 0.047964142 -0.011059053 -389.46388 0 88500 -389.46388 -389.46388 -0.013027562 -0.013825548 -0.013172019 -0.01208512 -389.46388 0 88600 -389.46388 -389.46388 -0.003154117 -0.0032866632 -0.0037225475 -0.0024531403 -389.46388 0 88700 -389.46388 -389.46388 1.9724717e-05 -2.6021156e-05 3.2674918e-05 5.252039e-05 -389.46388 0 88800 -389.46388 -389.46388 -2.1107576e-08 3.2946417e-07 1.2825009e-07 -5.2103699e-07 -389.46388 0 88900 -389.46388 -389.46388 -1.6433589e-08 -1.7858403e-07 1.0112847e-07 2.815479e-08 -389.46388 0 89000 -389.46388 -389.46388 5.7698794e-09 -3.1894463e-09 1.4649913e-08 5.8491714e-09 -389.46388 0 89015 -389.46388 -389.46388 -1.4085213e-09 -3.1173182e-09 -1.1193768e-09 1.1131195e-11 -389.46388 0 Loop time of 0.865976 on 1 procs for 919 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 = -389.463787701 -389.463877123 -389.463877123 Force two-norm initial, final = 0.149545 5.30377e-12 Force max component initial, final = 0.135441 3.70583e-12 Final line search alpha, max atom move = 1 3.70583e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74916 | 0.74916 | 0.74916 | 0.0 | 86.51 Neigh | 0.0074043 | 0.0074043 | 0.0074043 | 0.0 | 0.86 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 2.42 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.10 Other | | 0.08738 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89015 -389.44795 -389.44795 -173.90485 -132.75339 -4.784684 -384.17647 -389.44795 0 89100 -389.44903 -389.44903 14.207786 28.570649 18.426368 -4.3736612 -389.44903 0 89200 -389.4491 -389.4491 -3.6120896 -3.4392899 -4.0136357 -3.3833431 -389.4491 0 89300 -389.4491 -389.4491 0.11544569 0.14516054 0.16999494 0.031181585 -389.4491 0 89400 -389.4491 -389.4491 -0.0046886316 -0.0037510185 -0.0014471257 -0.0088677504 -389.4491 0 89500 -389.4491 -389.4491 -0.013186687 0.0031237132 -0.025586325 -0.017097449 -389.4491 0 89600 -389.4491 -389.4491 -0.0064976906 -0.0061738591 -0.0070855398 -0.0062336728 -389.4491 0 89669 -389.4491 -389.4491 0.00062313025 0.0006192441 0.00064058623 0.00060956043 -389.4491 0 Loop time of 0.954154 on 1 procs for 654 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447945999 -389.449096695 -389.449096695 Force two-norm initial, final = 0.485193 1.48418e-06 Force max component initial, final = 0.456699 7.61107e-07 Final line search alpha, max atom move = 1 7.61107e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79356 | 0.79356 | 0.79356 | 0.0 | 83.17 Neigh | 0.030015 | 0.030015 | 0.030015 | 0.0 | 3.15 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 1.84 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.07 Other | | 0.1123 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89669 -389.41427 -389.41427 -115.6422 -132.23803 -2.6117419 -212.07682 -389.41427 0 89700 -389.41451 -389.41451 -8.5240471 -5.9780145 -14.354311 -5.2398156 -389.41451 0 89800 -389.41455 -389.41455 0.026899681 -0.2681166 -0.29110027 0.63991591 -389.41455 0 89900 -389.41455 -389.41455 0.18890855 0.31628206 0.12670141 0.12374218 -389.41455 0 90000 -389.41455 -389.41455 0.16055116 0.29900566 0.044902114 0.13774572 -389.41455 0 90100 -389.41455 -389.41455 -0.0040070161 0.0047421379 -0.016283077 -0.00048010963 -389.41455 0 90134 -389.41455 -389.41455 0.00019425687 -0.0025726656 0.0046569697 -0.0015015334 -389.41455 0 Loop time of 0.421065 on 1 procs for 465 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414268253 -389.414554917 -389.414554917 Force two-norm initial, final = 0.299295 7.67915e-06 Force max component initial, final = 0.252019 5.53245e-06 Final line search alpha, max atom move = 1 5.53245e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32023 | 0.32023 | 0.32023 | 0.0 | 76.05 Neigh | 0.017671 | 0.017671 | 0.017671 | 0.0 | 4.20 Comm | 0.012608 | 0.012608 | 0.012608 | 0.0 | 2.99 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.12 Other | | 0.06996 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90134 -389.35223 -389.35223 14.973269 -77.758101 -8.3228635 131.00077 -389.35223 0 90200 -389.35321 -389.35321 1.176447 6.4223283 -2.6893336 -0.20365377 -389.35321 0 90300 -389.35322 -389.35322 1.4606735 1.9168378 1.4626279 1.0025548 -389.35322 0 90400 -389.35322 -389.35322 0.43646333 0.36054399 0.91711751 0.031728504 -389.35322 0 90500 -389.35322 -389.35322 -0.11021232 -0.1521174 -0.089368606 -0.089150944 -389.35322 0 90600 -389.35322 -389.35322 0.00042818857 0.0013471348 -0.0011618308 0.0010992617 -389.35322 0 90700 -389.35322 -389.35322 0.00017741142 0.00017599179 0.00019941717 0.0001568253 -389.35322 0 90800 -389.35322 -389.35322 8.3657748e-07 1.0227029e-05 1.2607065e-06 -8.9780034e-06 -389.35322 0 90900 -389.35322 -389.35322 -1.5106097e-06 -1.5665799e-06 -1.1559342e-06 -1.8093149e-06 -389.35322 0 90920 -389.35322 -389.35322 -1.576128e-08 -1.7000402e-08 -1.7245538e-08 -1.30379e-08 -389.35322 0 Loop time of 1.00888 on 1 procs for 786 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35222594 -389.353220603 -389.353220603 Force two-norm initial, final = 0.217478 4.27304e-11 Force max component initial, final = 0.155645 2.04895e-11 Final line search alpha, max atom move = 1 2.04895e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89011 | 0.89011 | 0.89011 | 0.0 | 88.23 Neigh | 0.0085495 | 0.0085495 | 0.0085495 | 0.0 | 0.85 Comm | 0.045264 | 0.045264 | 0.045264 | 0.0 | 4.49 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.07 Other | | 0.06406 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90920 -389.26293 -389.26293 150.5143 6.7048113 6.9685823 437.86951 -389.26293 0 91000 -389.26646 -389.26646 -2.3034319 -6.7213073 -4.6091292 4.4201407 -389.26646 0 91100 -389.2665 -389.2665 0.9906869 1.2483904 0.85683043 0.86683986 -389.2665 0 91200 -389.2665 -389.2665 0.073795232 0.24252665 -0.20117381 0.18003286 -389.2665 0 91300 -389.2665 -389.2665 0.021364494 0.024037639 0.022365699 0.017690145 -389.2665 0 91400 -389.2665 -389.2665 -0.0038910889 -0.0043072128 -0.0043484929 -0.0030175609 -389.2665 0 91500 -389.2665 -389.2665 1.9098591e-05 -0.00015808982 0.00018849051 2.6895081e-05 -389.2665 0 91600 -389.2665 -389.2665 7.7533387e-07 4.0773393e-07 1.1586044e-06 7.596633e-07 -389.2665 0 91700 -389.2665 -389.2665 5.3193082e-09 6.9885512e-08 -2.8520074e-08 -2.5407513e-08 -389.2665 0 91771 -389.2665 -389.2665 -1.4778149e-08 -9.9889287e-09 -2.1360146e-08 -1.2985373e-08 -389.2665 0 Loop time of 0.948099 on 1 procs for 851 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 = -389.262932102 -389.266504753 -389.266504753 Force two-norm initial, final = 0.561911 3.2144e-11 Force max component initial, final = 0.520268 2.53848e-11 Final line search alpha, max atom move = 1 2.53848e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71193 | 0.71193 | 0.71193 | 0.0 | 75.09 Neigh | 0.076822 | 0.076822 | 0.076822 | 0.0 | 8.10 Comm | 0.064445 | 0.064445 | 0.064445 | 0.0 | 6.80 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.09 Other | | 0.09388 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91771 -389.15694 -389.15694 280.64473 120.57726 53.979646 667.37728 -389.15694 0 91800 -389.16305 -389.16305 -14.507599 -89.237241 68.401758 -22.687316 -389.16305 0 91900 -389.16333 -389.16333 0.36339097 -3.5044181 -2.6668649 7.2614559 -389.16333 0 92000 -389.16334 -389.16334 -0.047170148 -0.37550289 0.24508451 -0.011092068 -389.16334 0 92100 -389.16334 -389.16334 -0.002752371 -0.0055109793 -0.00086929791 -0.0018768357 -389.16334 0 92200 -389.16334 -389.16334 -0.00075371808 -0.0013778532 -7.8392194e-05 -0.00080490883 -389.16334 0 92300 -389.16334 -389.16334 -1.535822e-05 -1.8896535e-05 -1.6704554e-05 -1.0473571e-05 -389.16334 0 92400 -389.16334 -389.16334 -6.5551564e-09 9.5244211e-10 9.8048478e-09 -3.0422759e-08 -389.16334 0 92500 -389.16334 -389.16334 6.3278306e-09 1.2522819e-08 -1.4976085e-09 7.9582817e-09 -389.16334 0 92554 -389.16334 -389.16334 6.3861556e-09 6.6181287e-09 5.770654e-09 6.7696841e-09 -389.16334 0 Loop time of 0.626149 on 1 procs for 783 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156936267 -389.163339455 -389.163339455 Force two-norm initial, final = 0.855378 1.61143e-11 Force max component initial, final = 0.793176 8.04487e-12 Final line search alpha, max atom move = 1 8.04487e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51789 | 0.51789 | 0.51789 | 0.0 | 82.71 Neigh | 0.023848 | 0.023848 | 0.023848 | 0.0 | 3.81 Comm | 0.020871 | 0.020871 | 0.020871 | 0.0 | 3.33 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.12 Other | | 0.06261 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92554 -389.04499 -389.04499 382.19505 266.12671 110.61595 769.84249 -389.04499 0 92600 -389.05264 -389.05264 13.270003 13.439602 17.152022 9.2183857 -389.05264 0 92700 -389.05285 -389.05285 2.9664816 3.1636585 1.7479965 3.9877897 -389.05285 0 92800 -389.05286 -389.05286 -1.187973 -0.026328455 -1.8942746 -1.6433159 -389.05286 0 92900 -389.05286 -389.05286 -0.50053212 -0.45744087 -1.0873289 0.043173379 -389.05286 0 93000 -389.05286 -389.05286 -0.176203 -0.29287433 -0.10185137 -0.13388331 -389.05286 0 93100 -389.05286 -389.05286 -0.12211695 -0.13749097 -0.092523432 -0.13633644 -389.05286 0 93188 -389.05286 -389.05286 -0.013050211 -0.010814962 -0.024071707 -0.0042639645 -389.05286 0 Loop time of 1.01911 on 1 procs for 634 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.044987342 -389.052858837 -389.052858837 Force two-norm initial, final = 1.02898 5.5187e-05 Force max component initial, final = 0.915344 2.86339e-05 Final line search alpha, max atom move = 1 2.86339e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79109 | 0.79109 | 0.79109 | 0.0 | 77.63 Neigh | 0.09802 | 0.09802 | 0.09802 | 0.0 | 9.62 Comm | 0.038604 | 0.038604 | 0.038604 | 0.0 | 3.79 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.06 Other | | 0.09069 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14347 ave 14347 max 14347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14347 Ave neighs/atom = 123.681 Neighbor list builds = 125 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93188 -388.93327 -388.93327 396.31525 261.05675 93.252094 834.6369 -388.93327 0 93200 -388.94079 -388.94079 -38.410845 -90.591618 -101.61545 76.974537 -388.94079 0 93300 -388.94207 -388.94207 -3.9891781 -6.5223584 -6.5113316 1.0661555 -388.94207 0 93400 -388.9421 -388.9421 0.27537957 0.21264248 0.34586749 0.26762873 -388.9421 0 93500 -388.9421 -388.9421 -0.16036826 -0.18506426 -0.088284876 -0.20775565 -388.9421 0 93600 -388.9421 -388.9421 -0.082655561 -0.093228669 -0.076936992 -0.077801023 -388.9421 0 93700 -388.9421 -388.9421 -1.1991978e-05 -5.7600972e-05 1.5983998e-07 2.1465199e-05 -388.9421 0 93800 -388.9421 -388.9421 -1.0165343e-05 -1.0321709e-05 -1.0481216e-05 -9.693103e-06 -388.9421 0 93900 -388.9421 -388.9421 1.6712489e-06 1.6716425e-06 1.5650565e-06 1.7770478e-06 -388.9421 0 93968 -388.9421 -388.9421 9.8782977e-08 7.4385001e-08 1.076644e-07 1.1429953e-07 -388.9421 0 Loop time of 1.18009 on 1 procs for 780 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.933265528 -388.9421025 -388.9421025 Force two-norm initial, final = 1.09794 2.1193e-10 Force max component initial, final = 0.992908 1.35975e-10 Final line search alpha, max atom move = 1 1.35975e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97228 | 0.97228 | 0.97228 | 0.0 | 82.39 Neigh | 0.048633 | 0.048633 | 0.048633 | 0.0 | 4.12 Comm | 0.047213 | 0.047213 | 0.047213 | 0.0 | 4.00 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.06 Other | | 0.1111 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 134 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93968 -388.82598 -388.82598 426.89286 289.54863 111.44439 879.68557 -388.82598 0 94000 -388.83528 -388.83528 -7.6323384 -26.325058 1.4308647 1.9971785 -388.83528 0 94100 -388.83588 -388.83588 -8.6472133 45.957357 -36.575107 -35.32389 -388.83588 0 94200 -388.8359 -388.8359 -0.22036717 -0.13598682 -0.32929275 -0.19582193 -388.8359 0 94300 -388.8359 -388.8359 0.3277271 0.0096132673 0.51860226 0.45496578 -388.8359 0 94400 -388.8359 -388.8359 0.1653094 0.1384294 0.17194214 0.18555665 -388.8359 0 94500 -388.8359 -388.8359 0.077449804 -0.082654279 0.2511803 0.063823391 -388.8359 0 94600 -388.8359 -388.8359 0.0049840639 0.013722891 0.010595902 -0.009366601 -388.8359 0 94700 -388.8359 -388.8359 -0.065185516 -0.063665463 -0.063207145 -0.068683942 -388.8359 0 94800 -388.8359 -388.8359 -1.0936153e-05 5.4029106e-05 -6.9636743e-05 -1.7200822e-05 -388.8359 0 94900 -388.8359 -388.8359 -6.0059758e-08 3.3628184e-07 1.396754e-06 -1.9132151e-06 -388.8359 0 95000 -388.8359 -388.8359 9.9822905e-09 -9.4030565e-09 -1.1532295e-08 5.0882223e-08 -388.8359 0 95100 -388.8359 -388.8359 1.3386069e-08 2.4802221e-08 3.2772576e-09 1.2078729e-08 -388.8359 0 95181 -388.8359 -388.8359 -4.4337623e-09 -8.0382364e-09 -1.2195222e-09 -4.0435282e-09 -388.8359 0 Loop time of 1.17348 on 1 procs for 1213 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.825979835 -388.835897923 -388.835897923 Force two-norm initial, final = 1.16028 1.17896e-11 Force max component initial, final = 1.04709 9.57462e-12 Final line search alpha, max atom move = 1 9.57462e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98746 | 0.98746 | 0.98746 | 0.0 | 84.15 Neigh | 0.032414 | 0.032414 | 0.032414 | 0.0 | 2.76 Comm | 0.051958 | 0.051958 | 0.051958 | 0.0 | 4.43 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.09 Other | | 0.1003 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95181 -388.72743 -388.72743 451.41438 327.15158 135.88894 891.20261 -388.72743 0 95200 -388.7371 -388.7371 -31.225123 79.811975 -144.45553 -29.031817 -388.7371 0 95300 -388.73912 -388.73912 0.57033025 -0.55578406 4.3233766 -2.0566018 -388.73912 0 95400 -388.7392 -388.7392 -1.0763795 -1.277178 -0.97595508 -0.9760053 -388.7392 0 95500 -388.7392 -388.7392 -1.4507605 -1.6880947 -1.5665081 -1.0976785 -388.7392 0 95600 -388.7392 -388.7392 0.19844593 0.36017525 0.22144167 0.013720877 -388.7392 0 95700 -388.7392 -388.7392 0.18290064 0.47554126 0.34463369 -0.27147303 -388.7392 0 95800 -388.7392 -388.7392 0.061660745 0.0092811451 0.1184594 0.057241693 -388.7392 0 95900 -388.7392 -388.7392 0.020111931 0.015481707 0.033057702 0.011796385 -388.7392 0 96000 -388.7392 -388.7392 0.0021746164 0.0022692082 0.0017853696 0.0024692713 -388.7392 0 96028 -388.7392 -388.7392 -0.00017110089 -0.0002365078 -0.00018849818 -8.8296697e-05 -388.7392 0 Loop time of 1.01745 on 1 procs for 847 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.727427406 -388.739201666 -388.739201666 Force two-norm initial, final = 1.18912 1.89809e-06 Force max component initial, final = 1.06148 3.77266e-07 Final line search alpha, max atom move = 1 3.77266e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82557 | 0.82557 | 0.82557 | 0.0 | 81.14 Neigh | 0.036434 | 0.036434 | 0.036434 | 0.0 | 3.58 Comm | 0.041106 | 0.041106 | 0.041106 | 0.0 | 4.04 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.08 Other | | 0.1133 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96028 -388.64994 -388.64994 476.64192 412.76356 187.14639 830.01582 -388.64994 0 96100 -388.66355 -388.66355 -3.2649788 -16.672924 -0.98942133 7.8674094 -388.66355 0 96200 -388.66463 -388.66463 0.24009626 1.1351182 0.21649759 -0.63132703 -388.66463 0 96300 -388.66464 -388.66464 1.4207814 -1.3416315 0.98767378 4.6163018 -388.66464 0 96400 -388.66464 -388.66464 0.33187128 0.63322775 0.085281138 0.27710495 -388.66464 0 96500 -388.66464 -388.66464 -0.11168276 0.11876977 -0.57947037 0.12565231 -388.66464 0 96600 -388.66464 -388.66464 -0.050385204 -0.076911445 -0.10031096 0.026066798 -388.66464 0 96700 -388.66464 -388.66464 3.16139e-06 -0.00021796468 0.00028273757 -5.5288719e-05 -388.66464 0 96800 -388.66464 -388.66464 -2.1107935e-08 -2.1973356e-08 -1.7554617e-08 -2.3795833e-08 -388.66464 0 96840 -388.66464 -388.66464 2.7559483e-09 -5.2898489e-08 -1.2701339e-07 1.8817972e-07 -388.66464 0 Loop time of 1.35237 on 1 procs for 812 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.649937474 -388.664638941 -388.664638941 Force two-norm initial, final = 1.16814 3.012e-10 Force max component initial, final = 0.989446 2.24295e-10 Final line search alpha, max atom move = 1 2.24295e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0576 | 1.0576 | 1.0576 | 0.0 | 78.20 Neigh | 0.10877 | 0.10877 | 0.10877 | 0.0 | 8.04 Comm | 0.076602 | 0.076602 | 0.076602 | 0.0 | 5.66 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.06 Other | | 0.1084 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96840 -388.6067 -388.6067 403.43569 403.12897 226.08436 581.09376 -388.6067 0 96900 -388.62229 -388.62229 -123.05969 -3.2350506 -165.87675 -200.06726 -388.62229 0 97000 -388.6245 -388.6245 -2.23852 -1.0200915 -5.4367598 -0.25870883 -388.6245 0 97100 -388.62457 -388.62457 -0.45089565 -0.61630241 -0.39602185 -0.3403627 -388.62457 0 97200 -388.62457 -388.62457 0.16214994 0.19028014 -0.01013483 0.30630452 -388.62457 0 97300 -388.62458 -388.62458 0.23579013 0.28480513 0.22414444 0.19842082 -388.62458 0 97400 -388.62458 -388.62458 0.11494306 0.13772836 0.025559505 0.18154132 -388.62458 0 97500 -388.62458 -388.62458 0.087138539 0.13063673 0.053526534 0.077252356 -388.62458 0 97596 -388.62458 -388.62458 0.0073114942 -0.02657835 0.040332455 0.0081803771 -388.62458 0 Loop time of 1.08605 on 1 procs for 756 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60670078 -388.624575609 -388.624575609 Force two-norm initial, final = 0.917481 5.8853e-05 Force max component initial, final = 0.693635 4.82482e-05 Final line search alpha, max atom move = 1 4.82482e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82806 | 0.82806 | 0.82806 | 0.0 | 76.25 Neigh | 0.13636 | 0.13636 | 0.13636 | 0.0 | 12.56 Comm | 0.021816 | 0.021816 | 0.021816 | 0.0 | 2.01 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.07 Other | | 0.09892 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 174 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97596 -388.59998 -388.59998 361.39212 403.01124 134.64274 546.52237 -388.59998 0 97600 -388.60135 -388.60135 -136.45626 -70.485304 -795.56039 456.6769 -388.60135 0 97700 -388.61529 -388.61529 23.891549 49.504407 1.346596 20.823644 -388.61529 0 97800 -388.61597 -388.61597 5.8226089 16.000108 -14.261375 15.729094 -388.61597 0 97900 -388.61599 -388.61599 0.2752728 -0.93540846 0.20325692 1.55797 -388.61599 0 98000 -388.61599 -388.61599 -0.6657806 -0.73131864 -0.57441346 -0.69160969 -388.61599 0 98100 -388.61599 -388.61599 0.03860539 0.048786805 0.033121563 0.033907801 -388.61599 0 98200 -388.61599 -388.61599 0.0013276089 0.0078228819 -0.0069360343 0.0030959791 -388.61599 0 98256 -388.61599 -388.61599 0.00023220065 -0.00020399013 0.00025032504 0.00065026704 -388.61599 0 Loop time of 0.70793 on 1 procs for 660 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 = -388.599978955 -388.615994161 -388.615994161 Force two-norm initial, final = 0.849694 1.35653e-06 Force max component initial, final = 0.653649 7.777e-07 Final line search alpha, max atom move = 1 7.777e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56063 | 0.56063 | 0.56063 | 0.0 | 79.19 Neigh | 0.044992 | 0.044992 | 0.044992 | 0.0 | 6.36 Comm | 0.04092 | 0.04092 | 0.04092 | 0.0 | 5.78 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.08 Other | | 0.06068 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98256 -388.63021 -388.63021 479.01142 574.46943 113.51731 749.0475 -388.63021 0 98300 -388.63868 -388.63868 -13.184211 -42.557016 45.524771 -42.520388 -388.63868 0 98400 -388.63993 -388.63993 12.189754 11.62578 11.686157 13.257324 -388.63993 0 98500 -388.63998 -388.63998 0.37105528 0.15178372 0.48434746 0.47703467 -388.63998 0 98600 -388.63998 -388.63998 -0.47485312 -0.88368794 -0.38538366 -0.15548776 -388.63998 0 98700 -388.63998 -388.63998 -0.036900602 -0.035512401 -0.035768257 -0.039421146 -388.63998 0 98782 -388.63998 -388.63998 0.014797991 0.022466818 0.012184266 0.0097428894 -388.63998 0 Loop time of 0.973825 on 1 procs for 526 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.630210286 -388.639983665 -388.639983665 Force two-norm initial, final = 1.15226 3.59779e-05 Force max component initial, final = 0.897863 2.6952e-05 Final line search alpha, max atom move = 1 2.6952e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77251 | 0.77251 | 0.77251 | 0.0 | 79.33 Neigh | 0.060844 | 0.060844 | 0.060844 | 0.0 | 6.25 Comm | 0.029564 | 0.029564 | 0.029564 | 0.0 | 3.04 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.1102 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 117 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98782 -388.66009 -388.66009 186.14338 216.21148 63.907091 278.31156 -388.66009 0 98800 -388.66111 -388.66111 10.035902 19.664296 10.695951 -0.25254012 -388.66111 0 98900 -388.6615 -388.6615 12.661372 8.7786737 10.158145 19.047297 -388.6615 0 99000 -388.66151 -388.66151 0.41829499 0.95334491 0.11850513 0.18303493 -388.66151 0 99100 -388.66151 -388.66151 -0.067271766 -0.067984466 -0.075613817 -0.058217016 -388.66151 0 99200 -388.66151 -388.66151 0.14383079 0.13914675 0.17053821 0.1218074 -388.66151 0 99300 -388.66151 -388.66151 0.0012289186 0.00089518716 0.0011745271 0.0016170414 -388.66151 0 99301 -388.66151 -388.66151 -5.8768313e-05 -1.3516331e-05 -1.6271757e-05 -0.00014651685 -388.66151 0 Loop time of 0.958666 on 1 procs for 519 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.660085617 -388.661507152 -388.661507152 Force two-norm initial, final = 0.436477 6.48801e-07 Force max component initial, final = 0.334022 1.75865e-07 Final line search alpha, max atom move = 1 1.75865e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75202 | 0.75202 | 0.75202 | 0.0 | 78.44 Neigh | 0.11217 | 0.11217 | 0.11217 | 0.0 | 11.70 Comm | 0.032644 | 0.032644 | 0.032644 | 0.0 | 3.41 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.07 Other | | 0.06106 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99301 -388.67311 -388.67311 103.56415 121.89817 36.391151 152.40314 -388.67311 0 99400 -388.67349 -388.67349 1.1849065 1.0363928 1.6526119 0.86571481 -388.67349 0 99500 -388.6735 -388.6735 0.83989913 0.91496725 -0.033742683 1.6384728 -388.6735 0 99600 -388.6735 -388.6735 0.29710844 0.099636686 0.77154873 0.0201399 -388.6735 0 99700 -388.6735 -388.6735 0.0088037187 0.059536252 -0.05853306 0.025407964 -388.6735 0 99800 -388.6735 -388.6735 -0.0047239747 -0.016347451 -0.0031808799 0.0053564067 -388.6735 0 99900 -388.6735 -388.6735 -7.0080315e-05 0.0011693402 -0.0008147235 -0.00056485769 -388.6735 0 100000 -388.6735 -388.6735 -9.3847051e-06 -5.1970414e-05 4.7691111e-05 -2.3874812e-05 -388.6735 0 100100 -388.6735 -388.6735 4.4394522e-07 3.5759209e-07 5.5989837e-07 4.1434521e-07 -388.6735 0 100181 -388.6735 -388.6735 -2.7496889e-09 -3.3557467e-09 -2.3507857e-09 -2.5425342e-09 -388.6735 0 Loop time of 1.48742 on 1 procs for 880 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673111703 -388.673499359 -388.673499359 Force two-norm initial, final = 0.24183 6.5646e-12 Force max component initial, final = 0.182992 4.02984e-12 Final line search alpha, max atom move = 1 4.02984e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 82.85 Neigh | 0.020545 | 0.020545 | 0.020545 | 0.0 | 1.38 Comm | 0.042277 | 0.042277 | 0.042277 | 0.0 | 2.84 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.07 Other | | 0.1911 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100181 -388.67327 -388.67327 -2.1578988 -2.5392312 -0.76551732 -3.1689479 -388.67327 0 100200 -388.67327 -388.67327 -0.00076641143 -0.019889579 0.0085507051 0.0090396398 -388.67327 0 100300 -388.67327 -388.67327 -0.047306174 -0.051768778 -0.046476231 -0.043673512 -388.67327 0 100400 -388.67327 -388.67327 -0.0096262389 -0.0088861384 -0.017859534 -0.0021330445 -388.67327 0 100437 -388.67327 -388.67327 0.0093949454 0.0090454183 0.010421705 0.0087177127 -388.67327 0 Loop time of 0.424135 on 1 procs for 256 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673265078 -388.673265243 -388.673265243 Force two-norm initial, final = 0.00503416 2.1205e-05 Force max component initial, final = 0.00380587 1.25163e-05 Final line search alpha, max atom move = 1 1.25163e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36525 | 0.36525 | 0.36525 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068498 | 0.0068498 | 0.0068498 | 0.0 | 1.61 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.08 Other | | 0.05165 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 100437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100437 -388.66047 -388.66047 -102.52008 -122.49122 -35.883191 -149.18582 -388.66047 0 100500 -388.66084 -388.66084 4.118654 1.0046071 7.1268572 4.2244978 -388.66084 0 100600 -388.66086 -388.66086 -0.16982531 -0.39127422 -0.14654301 0.028341291 -388.66086 0 100700 -388.66086 -388.66086 0.01687466 0.0095758195 0.067378102 -0.026329941 -388.66086 0 100800 -388.66086 -388.66086 -0.23434668 -0.13094821 -0.5942532 0.022161351 -388.66086 0 100900 -388.66086 -388.66086 -0.0020187145 0.0021501257 -0.0024429918 -0.0057632772 -388.66086 0 101000 -388.66086 -388.66086 -0.00012270757 0.0002549767 0.00015916254 -0.00078226194 -388.66086 0 101064 -388.66086 -388.66086 4.727147e-05 3.5754099e-05 0.00016435388 -5.8293567e-05 -388.66086 0 Loop time of 0.993093 on 1 procs for 627 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.66047184 -388.660860658 -388.660860658 Force two-norm initial, final = 0.239105 2.26258e-07 Force max component initial, final = 0.17917 1.97333e-07 Final line search alpha, max atom move = 1 1.97333e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82027 | 0.82027 | 0.82027 | 0.0 | 82.60 Neigh | 0.063335 | 0.063335 | 0.063335 | 0.0 | 6.38 Comm | 0.016545 | 0.016545 | 0.016545 | 0.0 | 1.67 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.07 Other | | 0.09216 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101064 -388.63773 -388.63773 -177.18123 -209.99341 -61.788447 -259.76183 -388.63773 0 101100 -388.6389 -388.6389 -2.2307174 -8.2668031 8.4780664 -6.9034154 -388.6389 0 101200 -388.63906 -388.63906 4.7673961 -7.6015145 19.737627 2.1660758 -388.63906 0 101300 -388.63907 -388.63907 0.41657637 0.34508676 0.61368071 0.29096164 -388.63907 0 101400 -388.63907 -388.63907 -0.075689834 -0.088979793 -0.13588141 -0.0022082975 -388.63907 0 101500 -388.63907 -388.63907 0.077733583 0.17053308 0.033338836 0.02932883 -388.63907 0 101600 -388.63907 -388.63907 0.058135693 0.073693456 0.052247933 0.04846569 -388.63907 0 101615 -388.63907 -388.63907 -0.049629974 -0.0025598314 -0.10305513 -0.043274963 -388.63907 0 Loop time of 0.931941 on 1 procs for 551 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.637733662 -388.639066007 -388.639066007 Force two-norm initial, final = 0.413743 0.000155711 Force max component initial, final = 0.311895 0.000123674 Final line search alpha, max atom move = 1 0.000123674 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68483 | 0.68483 | 0.68483 | 0.0 | 73.48 Neigh | 0.083386 | 0.083386 | 0.083386 | 0.0 | 8.95 Comm | 0.053354 | 0.053354 | 0.053354 | 0.0 | 5.72 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.07 Other | | 0.1096 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101615 -388.6109 -388.6109 -297.86811 -414.62491 -76.712242 -402.26718 -388.6109 0 101700 -388.61491 -388.61491 3.3792673 5.2526311 1.3409665 3.5442044 -388.61491 0 101800 -388.61512 -388.61512 -1.0865786 -0.55569687 1.3876739 -4.0917129 -388.61512 0 101900 -388.61513 -388.61513 -1.3618024 -0.13019924 -2.3449925 -1.6102155 -388.61513 0 102000 -388.61513 -388.61513 -0.47054895 -0.40254526 -2.0832509 1.0741493 -388.61513 0 102100 -388.61513 -388.61513 -0.083922733 -0.084534581 -0.094287332 -0.072946286 -388.61513 0 102124 -388.61513 -388.61513 -0.0016385532 -0.0085855566 -0.012269206 0.015939102 -388.61513 0 Loop time of 0.534867 on 1 procs for 509 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 = -388.610898896 -388.615126225 -388.615126225 Force two-norm initial, final = 0.708009 2.92931e-05 Force max component initial, final = 0.497612 1.91238e-05 Final line search alpha, max atom move = 1 1.91238e-05 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35431 | 0.35431 | 0.35431 | 0.0 | 66.24 Neigh | 0.11085 | 0.11085 | 0.11085 | 0.0 | 20.72 Comm | 0.01376 | 0.01376 | 0.01376 | 0.0 | 2.57 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.09 Other | | 0.05535 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102124 -388.59732 -388.59732 -405.34516 -487.22258 -188.2363 -540.57661 -388.59732 0 102200 -388.61872 -388.61872 -6.115749 20.864872 7.7919037 -47.004023 -388.61872 0 102300 -388.62471 -388.62471 79.816683 57.438155 66.796864 115.21503 -388.62471 0 102400 -388.62501 -388.62501 1.8108588 7.74732 -4.9986879 2.6839442 -388.62501 0 102500 -388.62503 -388.62503 -0.25388196 -3.4993958 -0.26722361 3.0049735 -388.62503 0 102600 -388.62503 -388.62503 0.063716411 0.23517014 0.041710841 -0.085731751 -388.62503 0 102700 -388.62503 -388.62503 -0.0011554527 0.0036967894 0.00036626186 -0.0075294094 -388.62503 0 102800 -388.62503 -388.62503 -0.00098878958 -0.0037642552 -0.006102972 0.0069008584 -388.62503 0 102853 -388.62503 -388.62503 -0.00012090326 -7.9395801e-05 -0.00011870334 -0.00016461066 -388.62503 0 Loop time of 0.589656 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597320665 -388.625033514 -388.625033514 Force two-norm initial, final = 0.914462 1.07402e-06 Force max component initial, final = 0.648168 2.05651e-07 Final line search alpha, max atom move = 1 2.05651e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4311 | 0.4311 | 0.4311 | 0.0 | 73.11 Neigh | 0.082368 | 0.082368 | 0.082368 | 0.0 | 13.97 Comm | 0.022074 | 0.022074 | 0.022074 | 0.0 | 3.74 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.12 Other | | 0.05329 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 237 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102853 -388.65708 -388.65708 -420.50092 -381.62109 -141.65094 -738.23071 -388.65708 0 102900 -388.67008 -388.67008 17.207449 30.275446 -16.036357 37.383259 -388.67008 0 103000 -388.67126 -388.67126 0.60260642 -3.1668127 2.7074044 2.2672276 -388.67126 0 103100 -388.67127 -388.67127 -2.1080926 -2.6521734 -0.92390551 -2.7481987 -388.67127 0 103200 -388.67127 -388.67127 -0.69825416 0.16390564 0.23924256 -2.4979107 -388.67127 0 103300 -388.67127 -388.67127 -0.0081593242 -0.083482467 0.059661257 -0.00065676293 -388.67127 0 103400 -388.67127 -388.67127 -0.000783561 -0.00049097265 -0.0013410859 -0.00051862449 -388.67127 0 103500 -388.67127 -388.67127 -4.6065508e-05 -2.7015322e-05 -8.586085e-05 -2.5320353e-05 -388.67127 0 103600 -388.67127 -388.67127 -3.8771505e-08 3.5213853e-07 1.8440973e-07 -6.5286278e-07 -388.67127 0 103700 -388.67127 -388.67127 1.9090624e-09 -2.5555468e-09 7.110183e-09 1.1725511e-09 -388.67127 0 103782 -388.67127 -388.67127 -2.5685436e-09 1.1632365e-09 3.6600886e-09 -1.2528956e-08 -388.67127 0 Loop time of 0.908662 on 1 procs for 929 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657082954 -388.671272551 -388.671272551 Force two-norm initial, final = 1.03144 2.52073e-11 Force max component initial, final = 0.882382 1.49763e-11 Final line search alpha, max atom move = 1 1.49763e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78174 | 0.78174 | 0.78174 | 0.0 | 86.03 Neigh | 0.040014 | 0.040014 | 0.040014 | 0.0 | 4.40 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 2.47 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.09 Other | | 0.06352 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103782 -388.73059 -388.73059 -472.90033 -403.14205 -211.87443 -803.68452 -388.73059 0 103800 -388.74149 -388.74149 80.70161 -7.6759312 191.98261 57.798151 -388.74149 0 103900 -388.74538 -388.74538 16.241529 12.248344 33.210537 3.2657079 -388.74538 0 104000 -388.74568 -388.74568 4.4417211 1.052454 3.4083194 8.8643899 -388.74568 0 104100 -388.74568 -388.74568 1.6333178 -1.1463701 4.1301157 1.9162078 -388.74568 0 104200 -388.74569 -388.74569 -0.30645431 -0.32167142 -0.27931194 -0.31837959 -388.74569 0 104300 -388.74569 -388.74569 -0.053110882 -0.024860154 -0.23007573 0.09560324 -388.74569 0 104400 -388.74569 -388.74569 -0.080295631 -0.11534613 -0.070967987 -0.054572771 -388.74569 0 104500 -388.74569 -388.74569 -0.56905357 -0.62279392 -0.62008334 -0.46428344 -388.74569 0 104600 -388.74569 -388.74569 -0.01188066 -0.0073876792 -0.016111503 -0.012142797 -388.74569 0 104700 -388.74569 -388.74569 -0.0006544117 -0.0013451292 0.0010044552 -0.0016225611 -388.74569 0 104755 -388.74569 -388.74569 1.3610456e-06 3.7899831e-06 1.4284022e-06 -1.1352484e-06 -388.74569 0 Loop time of 0.716222 on 1 procs for 973 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.730594893 -388.745689684 -388.745689684 Force two-norm initial, final = 1.13274 4.73341e-08 Force max component initial, final = 0.959428 8.38102e-09 Final line search alpha, max atom move = 1 8.38102e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57281 | 0.57281 | 0.57281 | 0.0 | 79.98 Neigh | 0.050847 | 0.050847 | 0.050847 | 0.0 | 7.10 Comm | 0.024408 | 0.024408 | 0.024408 | 0.0 | 3.41 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.12 Other | | 0.06714 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104755 -388.83116 -388.83116 -335.43062 -274.41272 -165.06295 -566.8162 -388.83116 0 104800 -388.84057 -388.84057 55.19037 51.388123 70.033921 44.149067 -388.84057 0 104900 -388.84136 -388.84136 0.80527628 3.7283756 -2.4751292 1.1625824 -388.84136 0 105000 -388.84137 -388.84137 0.81683593 1.8898555 -1.1323007 1.6929529 -388.84137 0 105100 -388.84137 -388.84137 0.22462717 0.14784859 -0.074364417 0.60039734 -388.84137 0 105200 -388.84137 -388.84137 0.03576031 0.07778775 -0.025644332 0.055137512 -388.84137 0 105300 -388.84137 -388.84137 0.00028504991 0.00064214443 -1.219771e-05 0.000225203 -388.84137 0 105400 -388.84137 -388.84137 7.5706637e-05 0.00016435277 -7.679074e-06 7.0446212e-05 -388.84137 0 105500 -388.84137 -388.84137 0.0002124019 0.00018619323 0.0003725035 7.8508975e-05 -388.84137 0 105600 -388.84137 -388.84137 8.6439603e-09 2.6755868e-09 1.1221163e-08 1.2035131e-08 -388.84137 0 105684 -388.84137 -388.84137 2.3931164e-09 1.1502302e-09 4.3577873e-10 5.5933402e-09 -388.84137 0 Loop time of 0.733985 on 1 procs for 929 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.831156385 -388.841371575 -388.841371575 Force two-norm initial, final = 0.817784 8.44864e-12 Force max component initial, final = 0.675815 6.66912e-12 Final line search alpha, max atom move = 1 6.66912e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58998 | 0.58998 | 0.58998 | 0.0 | 80.38 Neigh | 0.028297 | 0.028297 | 0.028297 | 0.0 | 3.86 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 2.87 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.12 Other | | 0.09362 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105684 -388.94011 -388.94011 -384.62384 -224.57417 -111.98309 -817.31426 -388.94011 0 105700 -388.95044 -388.95044 -82.059919 36.389899 71.672389 -354.24204 -388.95044 0 105800 -388.95506 -388.95506 8.7756313 5.3220721 22.152632 -1.1478098 -388.95506 0 105900 -388.95514 -388.95514 2.9947217 6.0265801 -7.2260708 10.183656 -388.95514 0 106000 -388.95515 -388.95515 0.16295662 0.24548406 0.079645834 0.16373997 -388.95515 0 106100 -388.95515 -388.95515 -0.5860672 -0.71506589 -0.51602257 -0.52711315 -388.95515 0 106200 -388.95515 -388.95515 0.0033524617 0.0027746453 0.0046331597 0.0026495801 -388.95515 0 106300 -388.95515 -388.95515 0.010166567 0.0079596836 0.013686927 0.0088530896 -388.95515 0 106400 -388.95515 -388.95515 0.0022626375 0.0023796091 0.0022525308 0.0021557725 -388.95515 0 106500 -388.95515 -388.95515 3.5050473e-08 6.5231833e-07 -8.8910704e-07 3.4194013e-07 -388.95515 0 106582 -388.95515 -388.95515 8.3968089e-11 9.3936439e-10 -1.2739568e-09 5.8649665e-10 -388.95515 0 Loop time of 1.24347 on 1 procs for 898 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.94011097 -388.955145726 -388.955145726 Force two-norm initial, final = 1.05645 7.90279e-12 Force max component initial, final = 0.973661 2.33131e-12 Final line search alpha, max atom move = 1 2.33131e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 82.09 Neigh | 0.062559 | 0.062559 | 0.062559 | 0.0 | 5.03 Comm | 0.044182 | 0.044182 | 0.044182 | 0.0 | 3.55 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.07 Other | | 0.1149 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106582 -389.07453 -389.07453 -379.95817 -213.38235 -101.4672 -825.02495 -389.07453 0 106600 -389.0839 -389.0839 67.0565 92.842334 63.708928 44.618238 -389.0839 0 106700 -389.08609 -389.08609 0.11351885 -3.0564311 1.9707351 1.4262526 -389.08609 0 106800 -389.08618 -389.08618 0.72812176 2.2672747 1.339759 -1.4226685 -389.08618 0 106900 -389.08618 -389.08618 0.25104449 0.04175048 2.0886239 -1.377241 -389.08618 0 107000 -389.08618 -389.08618 -0.0098424955 -0.018233877 -0.003463156 -0.0078304538 -389.08618 0 107100 -389.08618 -389.08618 -0.0049205658 0.030857345 -0.046630028 0.0010109856 -389.08618 0 107200 -389.08618 -389.08618 -0.0026445413 -0.0023079914 -0.0037776088 -0.0018480237 -389.08618 0 107300 -389.08618 -389.08618 -5.0071601e-05 -6.3330774e-05 -5.6776412e-05 -3.0107616e-05 -389.08618 0 107376 -389.08618 -389.08618 -1.8861239e-08 -4.0426432e-07 6.4390095e-07 -2.9622034e-07 -389.08618 0 Loop time of 0.645678 on 1 procs for 794 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074525922 -389.086178694 -389.086178694 Force two-norm initial, final = 1.06636 2.97399e-09 Force max component initial, final = 0.981726 7.65545e-10 Final line search alpha, max atom move = 1 7.65545e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52293 | 0.52293 | 0.52293 | 0.0 | 80.99 Neigh | 0.035961 | 0.035961 | 0.035961 | 0.0 | 5.57 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 3.33 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.12 Other | | 0.06439 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107376 -389.21399 -389.21399 -349.81383 -192.19058 -117.2406 -740.01031 -389.21399 0 107400 -389.22234 -389.22234 -5.2948977 -2.5596969 12.392891 -25.717888 -389.22234 0 107500 -389.22326 -389.22326 0.65751647 1.3544127 -0.034322648 0.65245938 -389.22326 0 107600 -389.22329 -389.22329 0.82639329 0.77919036 0.29928018 1.4007093 -389.22329 0 107700 -389.22329 -389.22329 0.83581654 -0.42374067 1.58437 1.3468203 -389.22329 0 107800 -389.22329 -389.22329 -0.37788147 -0.49836893 -0.52073536 -0.11454013 -389.22329 0 107900 -389.22329 -389.22329 -0.34149299 -0.0094249857 -0.21480618 -0.80024781 -389.22329 0 108000 -389.22329 -389.22329 -0.12773803 -0.086593805 -0.023447867 -0.27317242 -389.22329 0 108100 -389.22329 -389.22329 -0.66515547 -0.67208044 -0.88655534 -0.43683062 -389.22329 0 108200 -389.22329 -389.22329 -0.017452489 -0.029761218 -0.0091628179 -0.013433431 -389.22329 0 108300 -389.22329 -389.22329 -0.00049575449 0.00032371851 -0.0010265271 -0.00078445485 -389.22329 0 108391 -389.22329 -389.22329 8.3662481e-06 -7.9530312e-06 3.3593551e-05 -5.4177577e-07 -389.22329 0 Loop time of 1.4311 on 1 procs for 1015 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213991458 -389.223294038 -389.223294038 Force two-norm initial, final = 0.9696 4.99762e-08 Force max component initial, final = 0.879847 3.99181e-08 Final line search alpha, max atom move = 1 3.99181e-08 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2099 | 1.2099 | 1.2099 | 0.0 | 84.54 Neigh | 0.048522 | 0.048522 | 0.048522 | 0.0 | 3.39 Comm | 0.025684 | 0.025684 | 0.025684 | 0.0 | 1.79 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.07 Other | | 0.1458 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108391 -389.34833 -389.34833 -226.20702 -36.116945 -37.963071 -604.54104 -389.34833 0 108400 -389.35363 -389.35363 -430.85518 -484.08224 -373.76922 -434.71409 -389.35363 0 108500 -389.35494 -389.35494 2.6753285 -1.7971334 7.0600851 2.7630338 -389.35494 0 108600 -389.35498 -389.35498 1.5918599 1.6872138 2.0535244 1.0348415 -389.35498 0 108700 -389.35498 -389.35498 -0.43154426 -0.42696088 -0.49989347 -0.36777842 -389.35498 0 108800 -389.35498 -389.35498 0.035122153 0.033951126 0.029286969 0.042128363 -389.35498 0 108900 -389.35498 -389.35498 0.033585345 0.036175772 0.027349476 0.037230787 -389.35498 0 109000 -389.35498 -389.35498 0.083091125 -0.036429613 0.11711733 0.16858566 -389.35498 0 109100 -389.35498 -389.35498 -0.084699927 -0.10486932 -0.091263373 -0.057967089 -389.35498 0 109200 -389.35498 -389.35498 0.00042338654 0.0047153825 -0.0022818894 -0.0011633334 -389.35498 0 109300 -389.35498 -389.35498 1.2964744e-06 3.9029126e-05 -4.9435021e-06 -3.01962e-05 -389.35498 0 109400 -389.35498 -389.35498 1.0255292e-08 3.9687058e-07 -2.2070998e-07 -1.4539473e-07 -389.35498 0 109500 -389.35498 -389.35498 -1.500714e-09 -9.6660295e-09 1.2035499e-08 -6.8716119e-09 -389.35498 0 109520 -389.35498 -389.35498 -4.3588278e-09 -1.5332139e-08 -1.2880768e-08 1.5136423e-08 -389.35498 0 Loop time of 1.0687 on 1 procs for 1129 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348334587 -389.354984336 -389.354984336 Force two-norm initial, final = 0.769942 3.03885e-11 Force max component initial, final = 0.718326 1.82056e-11 Final line search alpha, max atom move = 1 1.82056e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86933 | 0.86933 | 0.86933 | 0.0 | 81.35 Neigh | 0.021918 | 0.021918 | 0.021918 | 0.0 | 2.05 Comm | 0.038736 | 0.038736 | 0.038736 | 0.0 | 3.62 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.11 Other | | 0.1373 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109520 -389.4657 -389.4657 -113.54372 85.9346 10.486097 -437.05187 -389.4657 0 109600 -389.46974 -389.46974 -13.219423 8.2037907 -28.671584 -19.190475 -389.46974 0 109700 -389.46978 -389.46978 0.5481495 0.47728748 0.57380733 0.59335368 -389.46978 0 109800 -389.46978 -389.46978 0.13661341 0.16805816 0.14596649 0.095815577 -389.46978 0 109900 -389.46978 -389.46978 0.00047345315 0.0098991519 -0.016309384 0.0078305915 -389.46978 0 110000 -389.46978 -389.46978 0.004411414 0.0042762848 0.005021663 0.0039362941 -389.46978 0 110100 -389.46978 -389.46978 8.2114468e-06 7.7457229e-06 7.189284e-06 9.6993336e-06 -389.46978 0 110200 -389.46978 -389.46978 3.7683829e-07 6.1945075e-07 -9.7783491e-08 6.0884762e-07 -389.46978 0 Loop time of 0.759332 on 1 procs for 680 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465696197 -389.469784055 -389.469784055 Force two-norm initial, final = 0.571746 1.12901e-09 Force max component initial, final = 0.519098 7.35331e-10 Final line search alpha, max atom move = 1 7.35331e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57042 | 0.57042 | 0.57042 | 0.0 | 75.12 Neigh | 0.060549 | 0.060549 | 0.060549 | 0.0 | 7.97 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 2.27 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.09 Other | | 0.1103 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110200 -389.55575 -389.55575 -87.247238 95.796699 32.17405 -389.71246 -389.55575 0 110300 -389.55804 -389.55804 -0.070776588 0.36403908 0.63230872 -1.2086776 -389.55804 0 110400 -389.55806 -389.55806 0.00072091809 -0.83477867 0.58395683 0.25298459 -389.55806 0 110500 -389.55806 -389.55806 0.10592208 0.088100562 0.15383409 0.075831571 -389.55806 0 110600 -389.55806 -389.55806 -0.15367385 -0.13840217 -0.21462941 -0.10798998 -389.55806 0 110697 -389.55806 -389.55806 -0.013814735 -0.012948302 -0.01167588 -0.016820023 -389.55806 0 Loop time of 0.371788 on 1 procs for 497 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.555752671 -389.558058766 -389.558058766 Force two-norm initial, final = 0.503736 2.93293e-05 Force max component initial, final = 0.462763 1.99792e-05 Final line search alpha, max atom move = 1 1.99792e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29163 | 0.29163 | 0.29163 | 0.0 | 78.44 Neigh | 0.031253 | 0.031253 | 0.031253 | 0.0 | 8.41 Comm | 0.012873 | 0.012873 | 0.012873 | 0.0 | 3.46 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.13 Other | | 0.03549 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110697 -389.61304 -389.61304 -97.429631 3.6563467 40.117802 -336.06304 -389.61304 0 110700 -389.61315 -389.61315 36.170444 -8.8978946 -25.698231 143.10746 -389.61315 0 110800 -389.61426 -389.61426 8.6293633 11.955292 -2.0575935 15.990391 -389.61426 0 110900 -389.61426 -389.61426 0.88066513 1.3022566 0.86911166 0.47062715 -389.61426 0 111000 -389.61426 -389.61426 0.0046586455 -0.00056039233 0.0088653099 0.0056710188 -389.61426 0 111100 -389.61426 -389.61426 -0.00075891449 -0.00098004136 -0.00068221471 -0.0006144874 -389.61426 0 111200 -389.61426 -389.61426 -3.6500017e-08 4.169975e-06 4.6657871e-07 -4.7460537e-06 -389.61426 0 111214 -389.61426 -389.61426 2.1722245e-06 7.2085391e-06 4.5006845e-06 -5.19255e-06 -389.61426 0 Loop time of 0.376493 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.613039463 -389.614260399 -389.614260399 Force two-norm initial, final = 0.413688 1.20336e-08 Force max component initial, final = 0.39901 8.55637e-09 Final line search alpha, max atom move = 1 8.55637e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30496 | 0.30496 | 0.30496 | 0.0 | 81.00 Neigh | 0.021528 | 0.021528 | 0.021528 | 0.0 | 5.72 Comm | 0.012811 | 0.012811 | 0.012811 | 0.0 | 3.40 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.13 Other | | 0.03659 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111214 -389.64067 -389.64067 -30.400946 -29.689851 55.169782 -116.68277 -389.64067 0 111300 -389.6408 -389.6408 -0.18703601 -2.0586421 -2.389278 3.886812 -389.6408 0 111400 -389.6408 -389.6408 0.05954818 0.011520406 0.066263206 0.10086093 -389.6408 0 111500 -389.6408 -389.6408 0.029261661 0.017141444 0.053267562 0.017375977 -389.6408 0 111600 -389.6408 -389.6408 0.00020698648 0.088838451 -0.0081877341 -0.080029758 -389.6408 0 111700 -389.6408 -389.6408 0.0097912877 0.027792019 -0.0035567492 0.0051385935 -389.6408 0 111800 -389.6408 -389.6408 -0.012931459 0.0013390483 -0.0091877963 -0.03094563 -389.6408 0 111900 -389.6408 -389.6408 -1.0191075e-05 -0.00076966938 0.00011152911 0.00062756705 -389.6408 0 112000 -389.6408 -389.6408 -6.9758043e-07 -1.5587126e-07 -4.0946438e-06 2.1577738e-06 -389.6408 0 112100 -389.6408 -389.6408 4.1752912e-08 -5.0550859e-09 8.7545893e-08 4.2767927e-08 -389.6408 0 112155 -389.6408 -389.6408 2.7002821e-09 2.0662471e-09 9.5912193e-10 5.0754773e-09 -389.6408 0 Loop time of 1.05516 on 1 procs for 941 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.640670324 -389.640797442 -389.640797442 Force two-norm initial, final = 0.159906 8.93958e-12 Force max component initial, final = 0.138519 6.02585e-12 Final line search alpha, max atom move = 1 6.02585e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93236 | 0.93236 | 0.93236 | 0.0 | 88.36 Neigh | 0.016477 | 0.016477 | 0.016477 | 0.0 | 1.56 Comm | 0.022355 | 0.022355 | 0.022355 | 0.0 | 2.12 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.09 Other | | 0.0829 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112155 -389.64311 -389.64311 1.559407 -52.760191 64.217865 -6.7794535 -389.64311 0 112200 -389.64312 -389.64312 -0.088058343 -0.070519053 -0.096910273 -0.096745704 -389.64312 0 112300 -389.64312 -389.64312 -0.011725461 -0.015683532 -0.0062258336 -0.013267018 -389.64312 0 112400 -389.64312 -389.64312 -0.012024397 -0.0077601717 -0.016881966 -0.011431052 -389.64312 0 112500 -389.64312 -389.64312 -0.00016187579 -0.00021477516 -0.00013242319 -0.00013842902 -389.64312 0 112600 -389.64312 -389.64312 -2.0251342e-08 -4.0155703e-08 -1.4426976e-08 -6.1713468e-09 -389.64312 0 112636 -389.64312 -389.64312 -1.2992296e-07 -3.3326322e-07 -1.3049297e-06 1.2484241e-06 -389.64312 0 Loop time of 0.682047 on 1 procs for 481 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643109193 -389.643115507 -389.643115507 Force two-norm initial, final = 0.0989967 2.18782e-09 Force max component initial, final = 0.0762322 1.54892e-09 Final line search alpha, max atom move = 1 1.54892e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60339 | 0.60339 | 0.60339 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026867 | 0.026867 | 0.026867 | 0.0 | 3.94 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.07 Other | | 0.05123 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 112636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112636 -389.62555 -389.62555 23.013199 6.728598 -14.772119 77.083119 -389.62555 0 112700 -389.6256 -389.6256 0.26854494 0.38391113 0.16345422 0.25826946 -389.6256 0 112800 -389.6256 -389.6256 -0.21817466 -0.27356258 -0.18766204 -0.19329937 -389.6256 0 112900 -389.6256 -389.6256 0.0032047553 0.013744146 -0.00097379044 -0.0031560898 -389.6256 0 113000 -389.6256 -389.6256 0.0092953615 0.011035899 0.012451847 0.0043983386 -389.6256 0 113100 -389.6256 -389.6256 3.5437767e-07 -0.00016281437 -5.7126127e-05 0.00022100363 -389.6256 0 113145 -389.6256 -389.6256 9.2271294e-06 -7.1567448e-07 2.3067246e-05 5.3298164e-06 -389.6256 0 Loop time of 0.449606 on 1 procs for 509 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 = -389.625551153 -389.625603328 -389.625603328 Force two-norm initial, final = 0.095514 5.53451e-08 Force max component initial, final = 0.0915045 2.73849e-08 Final line search alpha, max atom move = 1 2.73849e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36924 | 0.36924 | 0.36924 | 0.0 | 82.13 Neigh | 0.004838 | 0.004838 | 0.004838 | 0.0 | 1.08 Comm | 0.013644 | 0.013644 | 0.013644 | 0.0 | 3.03 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.12 Other | | 0.06123 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113145 -389.60426 -389.60426 51.137759 -68.386965 83.326694 138.47355 -389.60426 0 113200 -389.60446 -389.60446 3.0299273 1.744016 2.4871781 4.8585877 -389.60446 0 113300 -389.60446 -389.60446 0.16811624 0.190938 0.14956253 0.16384818 -389.60446 0 113400 -389.60446 -389.60446 0.014247739 0.01747489 0.014627455 0.010640872 -389.60446 0 113500 -389.60446 -389.60446 0.0026019343 0.0026240393 0.0026057673 0.0025759964 -389.60446 0 113551 -389.60446 -389.60446 -2.0649535e-06 -0.00014815095 -3.5391625e-05 0.00017734771 -389.60446 0 Loop time of 0.641022 on 1 procs for 406 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.604261809 -389.604464354 -389.604464354 Force two-norm initial, final = 0.212684 2.99808e-07 Force max component initial, final = 0.164386 2.10519e-07 Final line search alpha, max atom move = 1 2.10519e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50341 | 0.50341 | 0.50341 | 0.0 | 78.53 Neigh | 0.038589 | 0.038589 | 0.038589 | 0.0 | 6.02 Comm | 0.037083 | 0.037083 | 0.037083 | 0.0 | 5.79 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.016548 | 0.016548 | 0.016548 | 0.0 | 2.58 Other | | 0.04531 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113551 -389.57123 -389.57123 50.152637 -120.89895 67.535269 203.82159 -389.57123 0 113600 -389.5716 -389.5716 -0.50424068 -1.3928706 -0.16231581 0.042464382 -389.5716 0 113700 -389.57161 -389.57161 0.73713882 0.095518313 1.5294654 0.58643275 -389.57161 0 113800 -389.57161 -389.57161 0.21151505 0.67971973 0.17096584 -0.21614041 -389.57161 0 113900 -389.57161 -389.57161 0.14735068 0.3661771 0.10296945 -0.02709452 -389.57161 0 114000 -389.57161 -389.57161 0.029306413 0.15961001 -0.057529675 -0.0141611 -389.57161 0 114100 -389.57161 -389.57161 0.016965061 -0.0033629782 0.055785238 -0.0015270763 -389.57161 0 114200 -389.57161 -389.57161 0.0070147015 0.011229176 0.0057802772 0.0040346513 -389.57161 0 114300 -389.57161 -389.57161 -3.919651e-05 -0.0016620181 0.0013299845 0.00021444408 -389.57161 0 114400 -389.57161 -389.57161 1.5621141e-06 4.2168974e-05 -2.4262351e-05 -1.322028e-05 -389.57161 0 114500 -389.57161 -389.57161 -2.2796914e-07 -2.4512592e-07 -1.8676518e-07 -2.5201633e-07 -389.57161 0 114538 -389.57161 -389.57161 2.4361962e-09 -2.1808624e-09 -1.8857525e-09 1.1375203e-08 -389.57161 0 Loop time of 0.827961 on 1 procs for 987 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.57123223 -389.571609765 -389.571609765 Force two-norm initial, final = 0.298021 2.45123e-11 Force max component initial, final = 0.241977 1.35025e-11 Final line search alpha, max atom move = 1 1.35025e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64357 | 0.64357 | 0.64357 | 0.0 | 77.73 Neigh | 0.049396 | 0.049396 | 0.049396 | 0.0 | 5.97 Comm | 0.037398 | 0.037398 | 0.037398 | 0.0 | 4.52 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.11 Other | | 0.0965 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114538 -389.53285 -389.53285 -9.000293 -204.63018 14.195894 163.4334 -389.53285 0 114600 -389.53315 -389.53315 1.4857029 2.4786851 3.571025 -1.5926016 -389.53315 0 114700 -389.53316 -389.53316 -0.012079198 0.3324621 0.61178488 -0.98048457 -389.53316 0 114800 -389.53316 -389.53316 0.70627441 0.28972413 0.71787704 1.1112221 -389.53316 0 114900 -389.53316 -389.53316 -0.48038925 -0.23037897 -0.34215942 -0.86862935 -389.53316 0 115000 -389.53316 -389.53316 0.29833893 0.21510581 0.43024441 0.24966657 -389.53316 0 115100 -389.53316 -389.53316 -0.004401333 -0.016930414 -0.011189199 0.014915614 -389.53316 0 115200 -389.53316 -389.53316 -0.061048284 -0.075356892 -0.078648459 -0.029139501 -389.53316 0 115300 -389.53316 -389.53316 -0.00092235013 -0.00067161838 7.6550485e-05 -0.0021719825 -389.53316 0 115312 -389.53316 -389.53316 -0.00040529985 -0.00021297887 -0.00016780786 -0.00083511284 -389.53316 0 Loop time of 0.941193 on 1 procs for 774 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 = -389.532847681 -389.533158944 -389.533158944 Force two-norm initial, final = 0.31495 2.57075e-06 Force max component initial, final = 0.242952 9.91266e-07 Final line search alpha, max atom move = 1 9.91266e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79923 | 0.79923 | 0.79923 | 0.0 | 84.92 Neigh | 0.0091071 | 0.0091071 | 0.0091071 | 0.0 | 0.97 Comm | 0.029435 | 0.029435 | 0.029435 | 0.0 | 3.13 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.08 Other | | 0.1025 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115312 -389.49373 -389.49373 -66.336988 -231.28602 -34.52956 66.804613 -389.49373 0 115400 -389.49385 -389.49385 2.0854011 3.5735835 1.4455911 1.2370288 -389.49385 0 115500 -389.49385 -389.49385 0.28553685 0.5101398 -0.725687 1.0721577 -389.49385 0 115600 -389.49385 -389.49385 0.66066214 1.4342844 0.57748797 -0.029785986 -389.49385 0 115700 -389.49385 -389.49385 -0.010336765 -0.050918208 -0.72287358 0.7427815 -389.49385 0 115800 -389.49385 -389.49385 -0.054500425 -0.19354226 -0.073215571 0.10325655 -389.49385 0 115900 -389.49385 -389.49385 0.013565603 -0.028105224 0.042829139 0.025972896 -389.49385 0 116000 -389.49385 -389.49385 -0.016371068 -0.024471132 -0.002267977 -0.022374096 -389.49385 0 116100 -389.49385 -389.49385 0.00030913497 0.00043350528 0.00028162238 0.00021227726 -389.49385 0 116161 -389.49385 -389.49385 8.3686411e-08 -1.3184776e-07 1.7337382e-06 -1.3508312e-06 -389.49385 0 Loop time of 0.786131 on 1 procs for 849 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493734269 -389.49385212 -389.49385212 Force two-norm initial, final = 0.290584 2.18205e-08 Force max component initial, final = 0.274605 5.05449e-09 Final line search alpha, max atom move = 1 5.05449e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63629 | 0.63629 | 0.63629 | 0.0 | 80.94 Neigh | 0.0045359 | 0.0045359 | 0.0045359 | 0.0 | 0.58 Comm | 0.018546 | 0.018546 | 0.018546 | 0.0 | 2.36 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.1259 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116161 -389.45701 -389.45701 -14.245514 -123.25035 -33.056356 113.57017 -389.45701 0 116200 -389.45716 -389.45716 17.729525 13.655122 16.639795 22.89366 -389.45716 0 116300 -389.45717 -389.45717 0.13247968 0.70292791 -1.435146 1.1296572 -389.45717 0 116400 -389.45717 -389.45717 -0.51159906 -0.32217081 -0.68876294 -0.52386343 -389.45717 0 116500 -389.45717 -389.45717 -0.029514759 0.20908979 -0.18132546 -0.11630861 -389.45717 0 116600 -389.45717 -389.45717 0.10962983 0.17552073 0.061622149 0.091746613 -389.45717 0 116700 -389.45717 -389.45717 0.011487474 0.03797952 6.1621911e-05 -0.0035787199 -389.45717 0 116800 -389.45717 -389.45717 2.6328894e-06 -0.00023015122 -0.00040046493 0.00063851482 -389.45717 0 116893 -389.45717 -389.45717 6.7035151e-06 6.4875299e-06 6.8420023e-06 6.7810131e-06 -389.45717 0 Loop time of 0.752315 on 1 procs for 732 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457010507 -389.45717334 -389.45717334 Force two-norm initial, final = 0.206611 1.59718e-08 Force max component initial, final = 0.146325 8.12336e-09 Final line search alpha, max atom move = 1 8.12336e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61878 | 0.61878 | 0.61878 | 0.0 | 82.25 Neigh | 0.0072923 | 0.0072923 | 0.0072923 | 0.0 | 0.97 Comm | 0.031348 | 0.031348 | 0.031348 | 0.0 | 4.17 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.09 Other | | 0.0941 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116893 -389.42734 -389.42734 78.916912 86.710191 -16.81893 166.85948 -389.42734 0 116900 -389.4275 -389.4275 -20.892203 -13.008458 -36.798062 -12.87009 -389.4275 0 117000 -389.42761 -389.42761 3.4290492 1.2194426 2.9581315 6.1095737 -389.42761 0 117100 -389.42761 -389.42761 0.14931448 0.12982654 0.086256586 0.23186032 -389.42761 0 117200 -389.42761 -389.42761 0.23570193 0.34513826 0.66910325 -0.30713573 -389.42761 0 117300 -389.42761 -389.42761 0.0014752468 -0.033638867 0.020203006 0.017861602 -389.42761 0 117330 -389.42761 -389.42761 -9.3021981e-06 -0.00013170089 -0.00015402695 0.00025782125 -389.42761 0 Loop time of 0.559238 on 1 procs for 437 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427337316 -389.427608242 -389.427608242 Force two-norm initial, final = 0.229251 2.39692e-06 Force max component initial, final = 0.198098 6.39177e-07 Final line search alpha, max atom move = 1 6.39177e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42534 | 0.42534 | 0.42534 | 0.0 | 76.06 Neigh | 0.066758 | 0.066758 | 0.066758 | 0.0 | 11.94 Comm | 0.0095072 | 0.0095072 | 0.0095072 | 0.0 | 1.70 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.07 Other | | 0.05715 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117330 -389.40823 -389.40823 82.028175 119.04016 -20.745027 147.78939 -389.40823 0 117400 -389.4084 -389.4084 6.3744802 4.5994479 9.6696555 4.8543371 -389.4084 0 117500 -389.4084 -389.4084 0.0094037701 0.014790209 -0.027088611 0.040509713 -389.4084 0 117586 -389.4084 -389.4084 -0.033463042 -0.038715091 -0.044929118 -0.016744917 -389.4084 0 Loop time of 0.234307 on 1 procs for 256 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 = -389.408232864 -389.408403792 -389.408403792 Force two-norm initial, final = 0.229106 8.13138e-05 Force max component initial, final = 0.175478 5.33605e-05 Final line search alpha, max atom move = 1 5.33605e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18921 | 0.18921 | 0.18921 | 0.0 | 80.75 Neigh | 0.012967 | 0.012967 | 0.012967 | 0.0 | 5.53 Comm | 0.0078046 | 0.0078046 | 0.0078046 | 0.0 | 3.33 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.14 Other | | 0.02397 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117586 -389.39484 -389.39484 36.354342 15.224752 -20.183934 114.02221 -389.39484 0 117600 -389.39489 -389.39489 -1.755814 -0.92545989 -2.8392407 -1.5027416 -389.39489 0 117700 -389.39491 -389.39491 1.504203 1.0258421 -0.622831 4.1095979 -389.39491 0 117800 -389.39491 -389.39491 -0.043529928 -0.076694204 -0.038626571 -0.015269009 -389.39491 0 117900 -389.39491 -389.39491 0.0037071464 0.0016709069 0.0042147568 0.0052357756 -389.39491 0 118000 -389.39491 -389.39491 0.0011824426 0.0011920282 0.001256033 0.0010992665 -389.39491 0 118100 -389.39491 -389.39491 3.3155262e-08 -5.5478715e-07 9.5547603e-08 5.5870534e-07 -389.39491 0 118112 -389.39491 -389.39491 9.9602474e-08 2.4224114e-08 1.3019423e-07 1.4438908e-07 -389.39491 0 Loop time of 0.724268 on 1 procs for 526 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394842219 -389.394914064 -389.394914064 Force two-norm initial, final = 0.139682 5.57125e-10 Force max component initial, final = 0.1354 1.71448e-10 Final line search alpha, max atom move = 1 1.71448e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6507 | 0.6507 | 0.6507 | 0.0 | 89.84 Neigh | 0.0046024 | 0.0046024 | 0.0046024 | 0.0 | 0.64 Comm | 0.028031 | 0.028031 | 0.028031 | 0.0 | 3.87 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.07 Other | | 0.04028 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 118112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118112 -389.38256 -389.38256 20.357807 -36.383202 -4.8533417 102.30996 -389.38256 0 118200 -389.38262 -389.38262 2.9405804 1.6658453 2.6358819 4.5200141 -389.38262 0 118300 -389.38262 -389.38262 0.33258333 0.19591821 0.36391933 0.43791245 -389.38262 0 118400 -389.38262 -389.38262 0.028993106 -0.10190969 -0.0022180882 0.19110709 -389.38262 0 118500 -389.38262 -389.38262 0.00058058599 0.00017699573 0.00069284186 0.00087192036 -389.38262 0 118600 -389.38262 -389.38262 -1.0283779e-06 1.0085368e-05 1.9731908e-06 -1.5143693e-05 -389.38262 0 118700 -389.38262 -389.38262 7.6950083e-08 6.5787985e-06 -5.3734208e-06 -9.7452738e-07 -389.38262 0 118800 -389.38262 -389.38262 -3.4362641e-07 -3.3270423e-07 -3.4665329e-07 -3.5152171e-07 -389.38262 0 118900 -389.38262 -389.38262 9.5000903e-09 -4.4144946e-09 1.0772026e-08 2.2142739e-08 -389.38262 0 118985 -389.38262 -389.38262 -3.5299488e-09 -3.7525591e-09 2.2971716e-10 -7.0670045e-09 -389.38262 0 Loop time of 1.06136 on 1 procs for 873 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38256265 -389.382616113 -389.382616113 Force two-norm initial, final = 0.129647 1.1035e-11 Force max component initial, final = 0.121498 8.39166e-12 Final line search alpha, max atom move = 1 8.39166e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88869 | 0.88869 | 0.88869 | 0.0 | 83.73 Neigh | 0.021412 | 0.021412 | 0.021412 | 0.0 | 2.02 Comm | 0.045442 | 0.045442 | 0.045442 | 0.0 | 4.28 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.08 Other | | 0.1048 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118985 -389.37647 -389.37647 -21.609542 -130.88618 -3.1692084 69.226761 -389.37647 0 119000 -389.37651 -389.37651 21.826106 12.393791 32.486111 20.598414 -389.37651 0 119100 -389.37652 -389.37652 1.1611675 0.35305236 2.8811382 0.24931205 -389.37652 0 119200 -389.37652 -389.37652 0.83394173 1.6241096 0.28935493 0.58836067 -389.37652 0 119300 -389.37652 -389.37652 0.45680519 -0.28330367 0.84080881 0.81291043 -389.37652 0 119400 -389.37652 -389.37652 0.072159435 0.12736787 -0.051065323 0.14017575 -389.37652 0 119500 -389.37652 -389.37652 0.00017522141 -0.0031384983 0.0025428334 0.0011213292 -389.37652 0 119600 -389.37652 -389.37652 1.8517412e-06 3.1093785e-06 -7.6421804e-07 3.210063e-06 -389.37652 0 119654 -389.37652 -389.37652 -8.6687201e-06 -1.0937112e-05 -7.491393e-06 -7.5776551e-06 -389.37652 0 Loop time of 0.728032 on 1 procs for 669 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376470171 -389.376518899 -389.376518899 Force two-norm initial, final = 0.17672 1.8149e-08 Force max component initial, final = 0.155439 1.29907e-08 Final line search alpha, max atom move = 1 1.29907e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63194 | 0.63194 | 0.63194 | 0.0 | 86.80 Neigh | 0.005091 | 0.005091 | 0.005091 | 0.0 | 0.70 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 2.03 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.07543 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119654 -389.38071 -389.38071 -10.90905 -97.921648 -1.986722 67.18122 -389.38071 0 119700 -389.38078 -389.38078 -0.16167169 -1.3362914 2.0785704 -1.2272941 -389.38078 0 119800 -389.38078 -389.38078 0.01450335 0.012731145 0.033492508 -0.0027136015 -389.38078 0 119900 -389.38078 -389.38078 0.043437227 0.066230879 0.027810575 0.036270228 -389.38078 0 120000 -389.38078 -389.38078 0.036944484 0.02975351 0.052172808 0.028907134 -389.38078 0 120058 -389.38078 -389.38078 -0.00015748236 -0.00043801836 -0.0002696716 0.00023524287 -389.38078 0 Loop time of 0.456052 on 1 procs for 404 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380712632 -389.380780493 -389.380780493 Force two-norm initial, final = 0.143796 3.60752e-06 Force max component initial, final = 0.116288 6.87246e-07 Final line search alpha, max atom move = 1 6.87246e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39994 | 0.39994 | 0.39994 | 0.0 | 87.70 Neigh | 0.0052569 | 0.0052569 | 0.0052569 | 0.0 | 1.15 Comm | 0.022331 | 0.022331 | 0.022331 | 0.0 | 4.90 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.08 Other | | 0.02809 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120058 -389.39242 -389.39242 81.861603 105.89278 13.55005 126.14198 -389.39242 0 120100 -389.3925 -389.3925 -14.026575 -23.707285 -2.8297263 -15.542712 -389.3925 0 120200 -389.39251 -389.39251 -0.093640951 -0.10959201 -0.15306859 -0.01826225 -389.39251 0 120300 -389.39251 -389.39251 -0.032268779 -0.0068168605 -0.047733364 -0.042256113 -389.39251 0 120400 -389.39251 -389.39251 0.00086996311 0.00094667924 0.00079867057 0.00086453952 -389.39251 0 120500 -389.39251 -389.39251 1.4841399e-08 -9.1878996e-07 1.273051e-06 -3.0973685e-07 -389.39251 0 120531 -389.39251 -389.39251 -4.0217826e-06 -1.601557e-06 -9.0406034e-06 -1.4231875e-06 -389.39251 0 Loop time of 0.802892 on 1 procs for 473 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392418055 -389.392510273 -389.392510273 Force two-norm initial, final = 0.197469 1.11134e-08 Force max component initial, final = 0.149801 1.07382e-08 Final line search alpha, max atom move = 1 1.07382e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65959 | 0.65959 | 0.65959 | 0.0 | 82.15 Neigh | 0.012124 | 0.012124 | 0.012124 | 0.0 | 1.51 Comm | 0.02777 | 0.02777 | 0.02777 | 0.0 | 3.46 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.06 Other | | 0.1028 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120531 -389.40803 -389.40803 138.33127 208.89938 16.238478 189.85595 -389.40803 0 120600 -389.40824 -389.40824 -1.1790248 -3.1929353 -0.36405342 0.019914172 -389.40824 0 120700 -389.40824 -389.40824 0.33448908 -0.18021702 0.18348111 1.0002031 -389.40824 0 120800 -389.40824 -389.40824 1.1477601 0.83533076 0.19990753 2.4080419 -389.40824 0 120900 -389.40824 -389.40824 0.072956088 0.15669492 -0.027914751 0.090088097 -389.40824 0 121000 -389.40824 -389.40824 0.0082342347 0.0090271354 0.010168659 0.0055069098 -389.40824 0 121041 -389.40824 -389.40824 0.012924902 -0.00059973795 0.012071932 0.027302512 -389.40824 0 Loop time of 0.705318 on 1 procs for 510 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408025821 -389.408241034 -389.408241034 Force two-norm initial, final = 0.336616 3.57349e-05 Force max component initial, final = 0.248108 3.24281e-05 Final line search alpha, max atom move = 1 3.24281e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54038 | 0.54038 | 0.54038 | 0.0 | 76.61 Neigh | 0.028991 | 0.028991 | 0.028991 | 0.0 | 4.11 Comm | 0.044194 | 0.044194 | 0.044194 | 0.0 | 6.27 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.07 Other | | 0.09115 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121041 -389.42525 -389.42525 149.4336 176.77815 23.282691 248.23997 -389.42525 0 121100 -389.4256 -389.4256 -3.3627893 -18.894196 5.0164159 3.7894123 -389.4256 0 121200 -389.42564 -389.42564 -0.83971007 -0.48810117 -0.25590934 -1.7751197 -389.42564 0 121300 -389.42564 -389.42564 -0.66598075 -1.3358702 -0.43649234 -0.22557971 -389.42564 0 121400 -389.42564 -389.42564 -0.05844254 0.25787362 0.064611219 -0.49781246 -389.42564 0 121500 -389.42564 -389.42564 0.016830884 0.017686213 0.010722523 0.022083916 -389.42564 0 121600 -389.42564 -389.42564 0.16183761 0.19673265 0.13258887 0.15619132 -389.42564 0 121700 -389.42564 -389.42564 0.024881096 0.015743164 0.038727746 0.020172378 -389.42564 0 121796 -389.42564 -389.42564 0.0019652597 0.0020648853 0.0019626692 0.0018682246 -389.42564 0 Loop time of 0.875065 on 1 procs for 755 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 = -389.425245968 -389.425637498 -389.425637498 Force two-norm initial, final = 0.364265 4.05171e-06 Force max component initial, final = 0.294889 2.45323e-06 Final line search alpha, max atom move = 1 2.45323e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73536 | 0.73536 | 0.73536 | 0.0 | 84.04 Neigh | 0.026157 | 0.026157 | 0.026157 | 0.0 | 2.99 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 2.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.09 Other | | 0.09263 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121796 -389.44183 -389.44183 140.37927 104.64016 26.763203 289.73445 -389.44183 0 121800 -389.44193 -389.44193 -97.706681 -153.47921 -192.44499 52.804149 -389.44193 0 121900 -389.44264 -389.44264 0.09057246 -0.52887901 0.7020079 0.098588488 -389.44264 0 122000 -389.44265 -389.44265 0.26316479 -0.83796458 1.1408056 0.48665337 -389.44265 0 122100 -389.44265 -389.44265 0.50472527 0.76603038 1.1334712 -0.38532578 -389.44265 0 122200 -389.44265 -389.44265 -0.0082517645 0.080145608 -0.054135023 -0.050765879 -389.44265 0 122300 -389.44265 -389.44265 -0.043546415 -0.036152428 -0.034071358 -0.06041546 -389.44265 0 122400 -389.44265 -389.44265 2.1347083e-05 -2.1587488e-05 -3.1515242e-05 0.00011714398 -389.44265 0 122500 -389.44265 -389.44265 -2.6599746e-08 1.4992218e-06 -1.3768112e-06 -2.0220977e-07 -389.44265 0 122600 -389.44265 -389.44265 -1.2322162e-07 -2.7847768e-07 -6.8414864e-08 -2.2772308e-08 -389.44265 0 122680 -389.44265 -389.44265 -7.6078799e-10 -9.7362166e-10 -1.8446376e-09 5.3589531e-10 -389.44265 0 Loop time of 1.10521 on 1 procs for 884 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441829938 -389.442651805 -389.442651805 Force two-norm initial, final = 0.368927 4.49586e-12 Force max component initial, final = 0.344264 2.19293e-12 Final line search alpha, max atom move = 1 2.19293e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89488 | 0.89488 | 0.89488 | 0.0 | 80.97 Neigh | 0.02929 | 0.02929 | 0.02929 | 0.0 | 2.65 Comm | 0.043284 | 0.043284 | 0.043284 | 0.0 | 3.92 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.09 Other | | 0.1366 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122680 -389.45532 -389.45532 -24.273223 -25.505461 4.3159127 -51.630121 -389.45532 0 122700 -389.45536 -389.45536 -11.363655 -19.360745 -19.215964 4.4857443 -389.45536 0 122800 -389.45537 -389.45537 -3.5186125 -3.6188529 -2.6006459 -4.3363387 -389.45537 0 122900 -389.45537 -389.45537 -1.4962468 -1.9937733 -1.2126512 -1.2823158 -389.45537 0 123000 -389.45537 -389.45537 -1.351809 -0.95073436 -1.5561381 -1.5485544 -389.45537 0 123100 -389.45537 -389.45537 -0.00067175482 -0.56333542 -0.16183991 0.72316007 -389.45537 0 123200 -389.45537 -389.45537 -0.07643488 -0.041975998 -0.069153466 -0.11817518 -389.45537 0 123300 -389.45537 -389.45537 0.017156138 0.019334541 0.025588575 0.0065452958 -389.45537 0 123319 -389.45537 -389.45537 0.019010964 0.01760065 0.011175573 0.028256669 -389.45537 0 Loop time of 0.866398 on 1 procs for 639 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455315053 -389.455374009 -389.455374009 Force two-norm initial, final = 0.0713039 5.07039e-05 Force max component initial, final = 0.061368 3.35872e-05 Final line search alpha, max atom move = 1 3.35872e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7597 | 0.7597 | 0.7597 | 0.0 | 87.69 Neigh | 0.033988 | 0.033988 | 0.033988 | 0.0 | 3.92 Comm | 0.013651 | 0.013651 | 0.013651 | 0.0 | 1.58 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.06 Other | | 0.0584 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123319 -389.45863 -389.45863 13.838031 -0.91843683 11.436661 30.995869 -389.45863 0 123400 -389.45864 -389.45864 -1.2456317 -1.5011961 -1.5295847 -0.70611416 -389.45864 0 123500 -389.45864 -389.45864 -0.0011344705 -0.1524462 -0.14063362 0.28967641 -389.45864 0 123600 -389.45864 -389.45864 -0.1375309 -0.19827431 -0.18839801 -0.025920383 -389.45864 0 123700 -389.45864 -389.45864 -0.0027131332 -0.03391635 -0.028380648 0.054157599 -389.45864 0 123800 -389.45864 -389.45864 -0.0057016182 -0.0059793103 -0.0058852445 -0.0052402997 -389.45864 0 123900 -389.45864 -389.45864 0.0022719585 0.0098840422 0.0048269927 -0.0078951595 -389.45864 0 124000 -389.45864 -389.45864 0.0090415654 0.0093148466 0.0091571992 0.0086526503 -389.45864 0 124043 -389.45864 -389.45864 -0.00055408844 -0.00065806454 -0.00056308826 -0.00044111252 -389.45864 0 Loop time of 0.888471 on 1 procs for 724 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458631606 -389.458638087 -389.458638087 Force two-norm initial, final = 0.0394928 3.12539e-06 Force max component initial, final = 0.0368396 7.82168e-07 Final line search alpha, max atom move = 1 7.82168e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78271 | 0.78271 | 0.78271 | 0.0 | 88.10 Neigh | 0.0045271 | 0.0045271 | 0.0045271 | 0.0 | 0.51 Comm | 0.015194 | 0.015194 | 0.015194 | 0.0 | 1.71 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.08 Other | | 0.08524 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 124043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124043 -389.44637 -389.44637 -164.38443 -124.89144 -20.809159 -347.45268 -389.44637 0 124100 -389.4472 -389.4472 -31.518268 -28.099184 -51.569853 -14.885767 -389.4472 0 124200 -389.44726 -389.44726 0.70893806 0.85467467 0.65371706 0.61842247 -389.44726 0 124300 -389.44726 -389.44726 -0.010187531 0.0077133759 0.055579554 -0.093855523 -389.44726 0 124382 -389.44726 -389.44726 0.043147311 0.057966208 0.03007976 0.041395964 -389.44726 0 Loop time of 0.267992 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446369865 -389.447264527 -389.447264527 Force two-norm initial, final = 0.441383 9.51904e-05 Force max component initial, final = 0.412971 6.88717e-05 Final line search alpha, max atom move = 1 6.88717e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20185 | 0.20185 | 0.20185 | 0.0 | 75.32 Neigh | 0.031968 | 0.031968 | 0.031968 | 0.0 | 11.93 Comm | 0.0096688 | 0.0096688 | 0.0096688 | 0.0 | 3.61 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.11 Other | | 0.02416 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124382 -389.41484 -389.41484 -129.00078 -139.66285 -25.593057 -221.74644 -389.41484 0 124400 -389.41504 -389.41504 -3.9725133 13.203587 -5.4179577 -19.703169 -389.41504 0 124500 -389.41512 -389.41512 -0.087471064 0.019134392 -0.037252016 -0.24429557 -389.41512 0 124600 -389.41513 -389.41513 -0.20904324 -0.045881548 -0.18508225 -0.39616592 -389.41513 0 124700 -389.41513 -389.41513 -0.24014866 -0.31968052 -0.31081102 -0.089954447 -389.41513 0 124800 -389.41513 -389.41513 -0.18490369 -0.22315185 -0.11795221 -0.213607 -389.41513 0 124900 -389.41513 -389.41513 -0.054895193 -0.05482842 -0.059644286 -0.050212872 -389.41513 0 125000 -389.41513 -389.41513 -0.0034870242 -0.018293187 -0.022577299 0.030409414 -389.41513 0 125100 -389.41513 -389.41513 -0.054525436 -0.06198427 -0.052116959 -0.049475078 -389.41513 0 125200 -389.41513 -389.41513 -2.9314064e-05 4.8683209e-05 0.00023995761 -0.00037658301 -389.41513 0 125300 -389.41513 -389.41513 9.2607165e-06 6.1220869e-06 1.4995038e-05 6.6650242e-06 -389.41513 0 125378 -389.41513 -389.41513 -4.2410744e-08 -5.7282831e-08 -5.8447501e-08 -1.1501901e-08 -389.41513 0 Loop time of 0.870471 on 1 procs for 996 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414838136 -389.415126572 -389.415126572 Force two-norm initial, final = 0.314717 2.2248e-10 Force max component initial, final = 0.263476 6.94274e-11 Final line search alpha, max atom move = 1 6.94274e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72723 | 0.72723 | 0.72723 | 0.0 | 83.54 Neigh | 0.027673 | 0.027673 | 0.027673 | 0.0 | 3.18 Comm | 0.032455 | 0.032455 | 0.032455 | 0.0 | 3.73 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.10 Other | | 0.08203 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125378 -389.3541 -389.3541 12.079869 -71.741331 -27.710206 135.69115 -389.3541 0 125400 -389.35505 -389.35505 8.1583881 7.0923822 6.2521086 11.130674 -389.35505 0 125500 -389.35508 -389.35508 0.16229756 0.21373192 0.20467919 0.068481561 -389.35508 0 125600 -389.35508 -389.35508 0.1449454 0.12752687 0.15812497 0.14918437 -389.35508 0 125700 -389.35508 -389.35508 0.029399953 0.022501438 0.030973174 0.034725248 -389.35508 0 125800 -389.35508 -389.35508 -0.0063274001 -0.0067018454 -0.005978254 -0.0063021008 -389.35508 0 125900 -389.35508 -389.35508 -1.7751359e-06 1.1047958e-06 1.603269e-06 -8.0334725e-06 -389.35508 0 126000 -389.35508 -389.35508 -1.9165001e-07 -2.3003281e-07 -3.9712853e-07 5.2211316e-08 -389.35508 0 126100 -389.35508 -389.35508 -8.4350942e-09 -2.3827498e-08 -1.565858e-08 1.4180795e-08 -389.35508 0 126161 -389.35508 -389.35508 -5.7643656e-09 -1.1624865e-08 7.1787613e-08 -7.7455845e-08 -389.35508 0 Loop time of 1.07804 on 1 procs for 783 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354095649 -389.355081433 -389.355081433 Force two-norm initial, final = 0.221617 1.27556e-10 Force max component initial, final = 0.161196 9.20026e-11 Final line search alpha, max atom move = 1 9.20026e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90472 | 0.90472 | 0.90472 | 0.0 | 83.92 Neigh | 0.013042 | 0.013042 | 0.013042 | 0.0 | 1.21 Comm | 0.077687 | 0.077687 | 0.077687 | 0.0 | 7.21 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.06 Other | | 0.08174 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126161 -389.26535 -389.26535 158.23142 26.062536 0.30498296 448.32674 -389.26535 0 126200 -389.26874 -389.26874 12.481681 -7.8525676 14.41 30.887609 -389.26874 0 126300 -389.26892 -389.26892 -1.2701594 -0.23212587 -0.52732127 -3.0510311 -389.26892 0 126400 -389.26892 -389.26892 -0.44133268 -0.18083209 -1.1508561 0.0076901677 -389.26892 0 126500 -389.26892 -389.26892 -0.61127691 0.15670811 -0.66869128 -1.3218476 -389.26892 0 126600 -389.26892 -389.26892 -0.010789434 -0.028216312 0.011734808 -0.015886799 -389.26892 0 126700 -389.26892 -389.26892 0.015117402 0.018076739 0.018029183 0.0092462849 -389.26892 0 126800 -389.26892 -389.26892 0.00074752697 0.003801264 -0.0052806343 0.0037219512 -389.26892 0 Loop time of 0.507746 on 1 procs for 639 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265350429 -389.268924419 -389.268924419 Force two-norm initial, final = 0.575842 1.04004e-05 Force max component initial, final = 0.532615 6.2747e-06 Final line search alpha, max atom move = 1 6.2747e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37077 | 0.37077 | 0.37077 | 0.0 | 73.02 Neigh | 0.066358 | 0.066358 | 0.066358 | 0.0 | 13.07 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 2.93 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.11 Other | | 0.05507 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 96 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126800 -389.15935 -389.15935 297.70916 149.06212 54.592665 689.47269 -389.15935 0 126900 -389.16608 -389.16608 -2.0186114 -1.03274 -1.2609883 -3.7621058 -389.16608 0 127000 -389.16615 -389.16615 4.4570123 1.209934 7.3051463 4.8559566 -389.16615 0 127100 -389.16616 -389.16616 -0.62166987 -0.47614257 -0.33759329 -1.0512737 -389.16616 0 127200 -389.16616 -389.16616 0.20728101 -0.087016765 0.370434 0.3384258 -389.16616 0 127234 -389.16616 -389.16616 0.029838736 -0.043128046 0.1182182 0.014426049 -389.16616 0 Loop time of 0.356294 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159348066 -389.166157433 -389.166157433 Force two-norm initial, final = 0.889164 0.000152107 Force max component initial, final = 0.819305 0.000140536 Final line search alpha, max atom move = 1 0.000140536 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27039 | 0.27039 | 0.27039 | 0.0 | 75.89 Neigh | 0.039365 | 0.039365 | 0.039365 | 0.0 | 11.05 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 3.58 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.12 Other | | 0.03327 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 109 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127234 -389.04864 -389.04864 398.35528 240.72442 113.42251 840.91889 -389.04864 0 127300 -389.05706 -389.05706 25.215104 16.604874 10.406328 48.63411 -389.05706 0 127400 -389.05729 -389.05729 3.3371659 3.1833085 0.53482792 6.2933614 -389.05729 0 127500 -389.05729 -389.05729 0.50419215 0.42392869 0.49356759 0.59508017 -389.05729 0 127600 -389.05729 -389.05729 -0.059418589 0.14794554 1.1601552 -1.4863565 -389.05729 0 127700 -389.05729 -389.05729 0.012788254 0.013921453 0.018251197 0.0061921115 -389.05729 0 127800 -389.05729 -389.05729 0.0017260302 0.0016956009 0.0012254 0.0022570898 -389.05729 0 127900 -389.05729 -389.05729 -6.0397003e-06 -0.00010876185 -6.8647968e-05 0.00015929071 -389.05729 0 128000 -389.05729 -389.05729 0.0016251226 0.0014844204 0.0018784615 0.0015124859 -389.05729 0 128100 -389.05729 -389.05729 2.6598891e-07 3.0695202e-07 2.3298907e-07 2.5802563e-07 -389.05729 0 128200 -389.05729 -389.05729 -2.6635027e-09 2.4690054e-09 -6.4383144e-09 -4.021199e-09 -389.05729 0 128249 -389.05729 -389.05729 1.9124775e-08 2.33765e-08 2.0219382e-08 1.3778443e-08 -389.05729 0 Loop time of 0.87002 on 1 procs for 1015 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048639768 -389.057291446 -389.057291446 Force two-norm initial, final = 1.09863 4.28183e-11 Force max component initial, final = 0.999757 2.78104e-11 Final line search alpha, max atom move = 1 2.78104e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73256 | 0.73256 | 0.73256 | 0.0 | 84.20 Neigh | 0.027635 | 0.027635 | 0.027635 | 0.0 | 3.18 Comm | 0.024611 | 0.024611 | 0.024611 | 0.0 | 2.83 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.12 Other | | 0.08401 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14347 ave 14347 max 14347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14347 Ave neighs/atom = 123.681 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128249 -388.93658 -388.93658 390.60158 247.16668 95.573676 829.06438 -388.93658 0 128300 -388.94517 -388.94517 -0.14626234 -2.603878 1.7178421 0.44724893 -388.94517 0 128400 -388.94538 -388.94538 0.67487063 0.75053678 0.66927598 0.60479913 -388.94538 0 128500 -388.94539 -388.94539 -0.31176042 -1.6785279 -0.7333394 1.4765861 -388.94539 0 128600 -388.94539 -388.94539 -0.062137259 -0.052430824 -0.085136271 -0.048844682 -388.94539 0 128700 -388.94539 -388.94539 -2.9871889e-05 -6.4422843e-06 -0.000128946 4.577262e-05 -388.94539 0 128800 -388.94539 -388.94539 4.7196314e-06 -6.9010019e-05 0.00011007832 -2.6909404e-05 -388.94539 0 128900 -388.94539 -388.94539 -1.0354001e-06 1.3885021e-06 1.0308209e-06 -5.5255234e-06 -388.94539 0 129000 -388.94539 -388.94539 1.1161238e-07 9.1723799e-08 3.7620436e-07 -1.3309102e-07 -388.94539 0 129061 -388.94539 -388.94539 5.043619e-09 6.4587102e-09 5.9642641e-09 2.7078825e-09 -388.94539 0 Loop time of 0.74633 on 1 procs for 812 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 = -388.936582237 -388.945388594 -388.945388594 Force two-norm initial, final = 1.08776 1.35407e-11 Force max component initial, final = 0.986201 7.68759e-12 Final line search alpha, max atom move = 1 7.68759e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61815 | 0.61815 | 0.61815 | 0.0 | 82.82 Neigh | 0.030218 | 0.030218 | 0.030218 | 0.0 | 4.05 Comm | 0.020172 | 0.020172 | 0.020172 | 0.0 | 2.70 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.11 Other | | 0.0768 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14326 Ave neighs/atom = 123.5 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129061 -388.82865 -388.82865 473.51708 355.56045 154.67348 910.31731 -388.82865 0 129100 -388.83886 -388.83886 -12.152052 -23.127724 -2.2591535 -11.069278 -388.83886 0 129200 -388.83932 -388.83932 11.426392 5.7715902 17.14311 11.364476 -388.83932 0 129300 -388.83935 -388.83935 0.080626261 -0.55979054 0.70332017 0.098349158 -388.83935 0 129400 -388.83935 -388.83935 0.20943987 0.36401711 0.38800371 -0.1237012 -388.83935 0 129500 -388.83935 -388.83935 0.2692456 0.27349423 0.30202251 0.23222007 -388.83935 0 129600 -388.83935 -388.83935 0.00021388359 0.00026608518 0.00033356197 4.200361e-05 -388.83935 0 129700 -388.83935 -388.83935 1.1488994e-05 1.7402246e-06 6.5753394e-05 -3.3026637e-05 -388.83935 0 129800 -388.83935 -388.83935 -7.9747705e-09 2.737784e-07 -2.0092464e-07 -9.6778073e-08 -388.83935 0 129900 -388.83935 -388.83935 -3.7181541e-08 -3.6965739e-08 -5.4995799e-08 -1.9583084e-08 -388.83935 0 129925 -388.83935 -388.83935 3.3278668e-09 1.1940274e-09 3.4692253e-09 5.3203477e-09 -388.83935 0 Loop time of 1.04892 on 1 procs for 864 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.828651072 -388.839349263 -388.839349263 Force two-norm initial, final = 1.22805 1.22344e-11 Force max component initial, final = 1.08346 6.33264e-12 Final line search alpha, max atom move = 1 6.33264e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83395 | 0.83395 | 0.83395 | 0.0 | 79.51 Neigh | 0.079684 | 0.079684 | 0.079684 | 0.0 | 7.60 Comm | 0.058427 | 0.058427 | 0.058427 | 0.0 | 5.57 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.08 Other | | 0.07586 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129925 -388.73286 -388.73286 455.65279 324.06625 156.52402 886.3681 -388.73286 0 130000 -388.74446 -388.74446 -5.6827914 -3.6538098 -10.205352 -3.1892123 -388.74446 0 130100 -388.74478 -388.74478 1.0876972 -2.614546 4.869069 1.0085685 -388.74478 0 130200 -388.74479 -388.74479 0.83778485 0.86851325 0.72763583 0.91720549 -388.74479 0 130300 -388.74479 -388.74479 -0.45943868 -1.1892535 -1.0809113 0.89184876 -388.74479 0 130400 -388.74479 -388.74479 0.0028956856 0.0036059283 0.00061756787 0.0044635605 -388.74479 0 130500 -388.74479 -388.74479 -3.2523633e-05 -7.2995907e-05 1.061355e-05 -3.5188542e-05 -388.74479 0 130600 -388.74479 -388.74479 -5.045811e-08 2.4802319e-07 -9.8269837e-08 -3.0112769e-07 -388.74479 0 130654 -388.74479 -388.74479 3.3773327e-09 -6.0746434e-08 4.8597206e-08 2.2281227e-08 -388.74479 0 Loop time of 0.798768 on 1 procs for 729 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.73286048 -388.744786093 -388.744786093 Force two-norm initial, final = 1.1858 1.19163e-10 Force max component initial, final = 1.05572 7.24216e-11 Final line search alpha, max atom move = 1 7.24216e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62816 | 0.62816 | 0.62816 | 0.0 | 78.64 Neigh | 0.044357 | 0.044357 | 0.044357 | 0.0 | 5.55 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 2.53 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.09 Other | | 0.1052 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130654 -388.65834 -388.65834 462.718 390.68074 201.21892 796.25433 -388.65834 0 130700 -388.67157 -388.67157 79.254617 70.696535 107.71119 59.356127 -388.67157 0 130800 -388.67264 -388.67264 4.327676 9.7076755 2.5948603 0.68049227 -388.67264 0 130900 -388.67268 -388.67268 1.6951325 0.33887323 3.8534051 0.8931192 -388.67268 0 131000 -388.67268 -388.67268 0.019066131 -0.043806275 0.037590994 0.063413673 -388.67268 0 131100 -388.67268 -388.67268 -0.053115129 -0.031217301 -0.037811364 -0.090316721 -388.67268 0 131200 -388.67268 -388.67268 -0.041012355 -0.071667385 -0.022658233 -0.028711449 -388.67268 0 131300 -388.67268 -388.67268 -0.079876328 0.049373086 -0.17935537 -0.1096467 -388.67268 0 131400 -388.67268 -388.67268 0.12034345 0.13231034 0.11388884 0.11483116 -388.67268 0 131500 -388.67268 -388.67268 -6.8074264e-06 -0.00013196979 0.00022213443 -0.00011058692 -388.67268 0 131600 -388.67268 -388.67268 -1.4517032e-05 -8.1371299e-05 2.6705062e-05 1.111514e-05 -388.67268 0 131700 -388.67268 -388.67268 1.5241693e-09 -3.1686572e-08 6.1383616e-08 -2.5124537e-08 -388.67268 0 131800 -388.67268 -388.67268 6.7112992e-09 -8.5050086e-09 1.9699488e-08 8.9394178e-09 -388.67268 0 131876 -388.67268 -388.67268 -2.0649901e-08 -1.4574209e-08 -3.8681258e-08 -8.6942356e-09 -388.67268 0 Loop time of 1.39734 on 1 procs for 1222 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 = -388.658342652 -388.67268234 -388.67268234 Force two-norm initial, final = 1.12368 5.05149e-11 Force max component initial, final = 0.949246 4.61781e-11 Final line search alpha, max atom move = 1 4.61781e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 82.66 Neigh | 0.062394 | 0.062394 | 0.062394 | 0.0 | 4.47 Comm | 0.061098 | 0.061098 | 0.061098 | 0.0 | 4.37 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.09 Other | | 0.1173 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131876 -388.61654 -388.61654 319.57363 356.00065 97.468624 505.25162 -388.61654 0 131900 -388.6252 -388.6252 160.08272 -130.79159 469.04296 141.99679 -388.6252 0 132000 -388.62927 -388.62927 -1.8997472 -0.65100666 -3.2790228 -1.7692122 -388.62927 0 132100 -388.62978 -388.62978 -0.29849477 -1.1641652 0.51922498 -0.25054404 -388.62978 0 132200 -388.62978 -388.62978 0.51030237 -0.036915783 -0.0075805686 1.5754035 -388.62978 0 132300 -388.62979 -388.62979 0.40030907 0.36316586 0.68827073 0.14949064 -388.62979 0 132400 -388.62979 -388.62979 0.0080332165 -0.016644991 0.011438101 0.029306539 -388.62979 0 132409 -388.62979 -388.62979 0.0001961094 -0.010314509 0.0023099549 0.0085928823 -388.62979 0 Loop time of 0.55688 on 1 procs for 533 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616541563 -388.629785716 -388.629785716 Force two-norm initial, final = 0.777167 2.5871e-05 Force max component initial, final = 0.603151 1.23316e-05 Final line search alpha, max atom move = 1 1.23316e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44875 | 0.44875 | 0.44875 | 0.0 | 80.58 Neigh | 0.033796 | 0.033796 | 0.033796 | 0.0 | 6.07 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 2.71 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.10 Other | | 0.05858 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14168 Ave neighs/atom = 122.138 Neighbor list builds = 97 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132409 -388.59881 -388.59881 335.05211 365.42164 110.63435 529.10035 -388.59881 0 132500 -388.61224 -388.61224 -2.3541284 -21.567879 32.897785 -18.392291 -388.61224 0 132600 -388.61374 -388.61374 4.4380167 6.0106191 3.1333115 4.1701196 -388.61374 0 132700 -388.61379 -388.61379 -0.083084937 1.056738 0.19549188 -1.5014847 -388.61379 0 132800 -388.61379 -388.61379 0.79920671 1.7568356 0.95588238 -0.31509781 -388.61379 0 132900 -388.61379 -388.61379 -0.1751883 0.031011618 -0.22021407 -0.33636246 -388.61379 0 133000 -388.61379 -388.61379 -0.30511252 -0.086326333 -0.39187238 -0.43713884 -388.61379 0 133100 -388.61379 -388.61379 -0.027979262 -0.054367788 -0.027158504 -0.0024114933 -388.61379 0 133104 -388.61379 -388.61379 -0.020378644 -0.024330391 -0.020474181 -0.01633136 -388.61379 0 Loop time of 1.1277 on 1 procs for 695 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598814934 -388.61379245 -388.61379245 Force two-norm initial, final = 0.801876 9.25851e-05 Force max component initial, final = 0.632533 2.91433e-05 Final line search alpha, max atom move = 1 2.91433e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90477 | 0.90477 | 0.90477 | 0.0 | 80.23 Neigh | 0.10434 | 0.10434 | 0.10434 | 0.0 | 9.25 Comm | 0.048141 | 0.048141 | 0.048141 | 0.0 | 4.27 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.07 Other | | 0.06958 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 141 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133104 -388.61783 -388.61783 493.4225 561.32418 167.79841 751.1449 -388.61783 0 133200 -388.63267 -388.63267 -2.0113909 -4.2700623 -1.569129 -0.19498142 -388.63267 0 133300 -388.6334 -388.6334 -11.875456 -36.893346 27.126832 -25.859854 -388.6334 0 133400 -388.63341 -388.63341 -0.1072024 -0.030567259 -0.12455231 -0.16648762 -388.63341 0 133500 -388.63341 -388.63341 -0.10998437 0.075037749 -0.39309058 -0.011900274 -388.63341 0 133600 -388.63341 -388.63341 -0.099341157 -0.18257874 -0.049545816 -0.065898909 -388.63341 0 133700 -388.63341 -388.63341 -0.071015789 -0.15489557 -0.0034970062 -0.054654792 -388.63341 0 133800 -388.63341 -388.63341 -0.12878441 -0.18993776 -0.070323585 -0.12609189 -388.63341 0 133900 -388.63341 -388.63341 0.1142956 0.084363049 0.15042875 0.108095 -388.63341 0 133957 -388.63341 -388.63341 -0.005326096 -0.013275837 -0.00015648996 -0.0025459615 -388.63341 0 Loop time of 0.736787 on 1 procs for 853 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617826069 -388.633414192 -388.633414192 Force two-norm initial, final = 1.15509 1.81368e-05 Force max component initial, final = 0.899844 1.59245e-05 Final line search alpha, max atom move = 1 1.59245e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53767 | 0.53767 | 0.53767 | 0.0 | 72.97 Neigh | 0.077983 | 0.077983 | 0.077983 | 0.0 | 10.58 Comm | 0.03441 | 0.03441 | 0.03441 | 0.0 | 4.67 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.08584 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 140 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133957 -388.65177 -388.65177 167.71232 195.57464 55.332232 252.23009 -388.65177 0 134000 -388.6529 -388.6529 -7.3130543 -4.465314 -4.0795676 -13.394281 -388.6529 0 134100 -388.653 -388.653 -2.073826 -3.2017432 -2.4207406 -0.59899431 -388.653 0 134200 -388.65301 -388.65301 0.11228276 0.053937123 0.118617 0.16429416 -388.65301 0 134300 -388.65301 -388.65301 0.42709382 0.56169489 0.61227003 0.10731655 -388.65301 0 134400 -388.65301 -388.65301 -0.0014271304 0.0078792776 -0.0087826243 -0.0033780445 -388.65301 0 134500 -388.65301 -388.65301 1.8031882e-05 -0.00010692457 0.00052386357 -0.00036284335 -388.65301 0 134600 -388.65301 -388.65301 -1.2025488e-05 -1.237459e-05 -2.5787102e-05 2.0852267e-06 -388.65301 0 134697 -388.65301 -388.65301 3.9720552e-08 -5.7089887e-06 -1.9251762e-06 7.7533266e-06 -388.65301 0 Loop time of 0.737456 on 1 procs for 740 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651772432 -388.653011001 -388.653011001 Force two-norm initial, final = 0.394794 1.18232e-08 Force max component initial, final = 0.302675 9.3049e-09 Final line search alpha, max atom move = 1 9.3049e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64121 | 0.64121 | 0.64121 | 0.0 | 86.95 Neigh | 0.025318 | 0.025318 | 0.025318 | 0.0 | 3.43 Comm | 0.017797 | 0.017797 | 0.017797 | 0.0 | 2.41 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.09 Other | | 0.05231 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134697 -388.66332 -388.66332 89.272813 106.04672 30.043819 131.7279 -388.66332 0 134700 -388.66333 -388.66333 44.964607 44.571341 46.503991 43.818489 -388.66333 0 134800 -388.66362 -388.66362 -0.95159978 -0.67570205 -1.2677301 -0.91136715 -388.66362 0 134900 -388.66363 -388.66363 0.015750379 -0.0358593 0.068031187 0.01507925 -388.66363 0 135000 -388.66363 -388.66363 -0.042280511 -0.0025718759 -0.10543553 -0.018834131 -388.66363 0 135100 -388.66363 -388.66363 -0.0093350238 -0.064333121 0.015469618 0.020858432 -388.66363 0 135200 -388.66363 -388.66363 -0.0034503401 -0.0039941415 -0.0034226476 -0.0029342312 -388.66363 0 135300 -388.66363 -388.66363 -7.5331255e-06 -1.8662748e-05 7.1211567e-06 -1.1057786e-05 -388.66363 0 135400 -388.66363 -388.66363 -1.3587847e-07 -1.0529966e-07 -2.5663744e-07 -4.5698321e-08 -388.66363 0 135500 -388.66363 -388.66363 1.5161197e-08 5.2062426e-09 2.1169627e-08 1.9107722e-08 -388.66363 0 135567 -388.66363 -388.66363 1.6055512e-09 1.8169899e-09 1.5794717e-09 1.4201919e-09 -388.66363 0 Loop time of 0.8575 on 1 procs for 870 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 = -388.663318209 -388.663625636 -388.663625636 Force two-norm initial, final = 0.209219 4.40844e-12 Force max component initial, final = 0.15814 2.18159e-12 Final line search alpha, max atom move = 1 2.18159e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7451 | 0.7451 | 0.7451 | 0.0 | 86.89 Neigh | 0.014494 | 0.014494 | 0.014494 | 0.0 | 1.69 Comm | 0.019646 | 0.019646 | 0.019646 | 0.0 | 2.29 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.0773 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135567 -388.6626 -388.6626 -8.91649 -10.635706 -3.0425868 -13.071177 -388.6626 0 135600 -388.66261 -388.66261 -1.564299 -1.774259 -1.1518705 -1.7667676 -388.66261 0 135700 -388.66261 -388.66261 0.0014515142 -0.00025345551 0.0021176051 0.0024903929 -388.66261 0 135800 -388.66261 -388.66261 6.5052538e-05 6.5287325e-05 -8.478687e-05 0.00021465716 -388.66261 0 135816 -388.66261 -388.66261 0.00078612708 0.00071026172 0.00085641658 0.00079170294 -388.66261 0 Loop time of 0.186195 on 1 procs for 249 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 = -388.66260342 -388.662606442 -388.662606442 Force two-norm initial, final = 0.0208571 1.70143e-06 Force max component initial, final = 0.0156953 1.02833e-06 Final line search alpha, max atom move = 1 1.02833e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15543 | 0.15543 | 0.15543 | 0.0 | 83.48 Neigh | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.33 Comm | 0.012574 | 0.012574 | 0.012574 | 0.0 | 6.75 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.13 Other | | 0.01729 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 135816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135816 -388.64986 -388.64986 -97.812904 -118.29576 -32.312533 -142.83042 -388.64986 0 135900 -388.65024 -388.65024 -4.3004174 22.277837 -16.918575 -18.260514 -388.65024 0 136000 -388.65025 -388.65025 -0.88761918 -1.7111657 0.58546459 -1.5371564 -388.65025 0 136100 -388.65025 -388.65025 -0.98987728 0.22445618 -2.6326099 -0.56147813 -388.65025 0 136200 -388.65025 -388.65025 0.091450957 -0.32991227 0.13710567 0.46715947 -388.65025 0 136300 -388.65025 -388.65025 0.12030196 0.030849005 0.19935169 0.13070518 -388.65025 0 136400 -388.65025 -388.65025 0.023877174 0.032175533 0.053807663 -0.014351674 -388.65025 0 136500 -388.65025 -388.65025 0.010949014 0.0074979574 0.023301431 0.002047654 -388.65025 0 136600 -388.65025 -388.65025 2.0423171e-05 0.00011994204 4.2082984e-05 -0.00010075551 -388.65025 0 136618 -388.65025 -388.65025 2.3167084e-05 0.00097995447 -0.00032875485 -0.00058169837 -388.65025 0 Loop time of 0.550397 on 1 procs for 802 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 = -388.649858803 -388.650247211 -388.650247211 Force two-norm initial, final = 0.229234 1.52725e-06 Force max component initial, final = 0.171501 1.17649e-06 Final line search alpha, max atom move = 1 1.17649e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46156 | 0.46156 | 0.46156 | 0.0 | 83.86 Neigh | 0.014782 | 0.014782 | 0.014782 | 0.0 | 2.69 Comm | 0.017741 | 0.017741 | 0.017741 | 0.0 | 3.22 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.13 Other | | 0.05544 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136618 -388.62814 -388.62814 -172.47053 -205.66457 -56.297596 -255.44942 -388.62814 0 136700 -388.62944 -388.62944 -2.0557909 -12.832861 -1.2733568 7.9388452 -388.62944 0 136800 -388.6295 -388.6295 -1.7516151 -2.1810039 -1.3012155 -1.7726259 -388.6295 0 136900 -388.6295 -388.6295 0.0049719984 0.048581171 -0.046258016 0.01259284 -388.6295 0 137000 -388.6295 -388.6295 0.0032814168 0.03460694 -0.073384989 0.048622299 -388.6295 0 137100 -388.6295 -388.6295 0.0020512471 0.002400491 0.0018955182 0.001857732 -388.6295 0 137148 -388.6295 -388.6295 1.1974201e-06 2.877124e-06 1.5672986e-06 -8.521622e-07 -388.6295 0 Loop time of 0.439472 on 1 procs for 530 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.628140992 -388.629498506 -388.629498506 Force two-norm initial, final = 0.405346 2.58542e-08 Force max component initial, final = 0.306652 7.38658e-09 Final line search alpha, max atom move = 1 7.38658e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34477 | 0.34477 | 0.34477 | 0.0 | 78.45 Neigh | 0.02977 | 0.02977 | 0.02977 | 0.0 | 6.77 Comm | 0.013 | 0.013 | 0.013 | 0.0 | 2.96 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.11 Other | | 0.05134 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137148 -388.60393 -388.60393 -368.1667 -475.80155 -157.01807 -471.68047 -388.60393 0 137200 -388.611 -388.611 21.84548 25.001394 15.751457 24.783591 -388.611 0 137300 -388.61258 -388.61258 17.949101 4.8153678 17.447648 31.584288 -388.61258 0 137400 -388.61261 -388.61261 -0.3709751 -0.69051549 -0.11554685 -0.30686295 -388.61261 0 137500 -388.61262 -388.61262 -0.0013668639 1.6083808 -0.85307895 -0.75940243 -388.61262 0 137600 -388.61262 -388.61262 0.0040001655 0.0041207475 0.0043501704 0.0035295785 -388.61262 0 137700 -388.61262 -388.61262 0.00035500932 0.00076621594 0.0001284726 0.00017033942 -388.61262 0 137793 -388.61262 -388.61262 -5.8339746e-07 -8.3357474e-08 -1.1137937e-06 -5.5304119e-07 -388.61262 0 Loop time of 1.05761 on 1 procs for 645 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603932046 -388.612616963 -388.612616963 Force two-norm initial, final = 0.835928 2.35964e-09 Force max component initial, final = 0.570908 1.33373e-09 Final line search alpha, max atom move = 1 1.33373e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8283 | 0.8283 | 0.8283 | 0.0 | 78.32 Neigh | 0.095129 | 0.095129 | 0.095129 | 0.0 | 8.99 Comm | 0.032103 | 0.032103 | 0.032103 | 0.0 | 3.04 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.06 Other | | 0.1013 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137793 -388.61251 -388.61251 -408.18635 -448.30006 -151.7407 -624.51828 -388.61251 0 137800 -388.61763 -388.61763 -50.768862 -48.753644 -67.859687 -35.693256 -388.61763 0 137900 -388.63471 -388.63471 3.8145805 -11.648715 18.677367 4.4150898 -388.63471 0 138000 -388.63611 -388.63611 -0.580299 -0.92045194 -1.2118763 0.39143126 -388.63611 0 138100 -388.63615 -388.63615 0.48203642 0.52247456 0.77616797 0.14746672 -388.63615 0 138200 -388.63615 -388.63615 -0.097700695 -0.087209264 -0.11506551 -0.090827307 -388.63615 0 138300 -388.63615 -388.63615 -0.045119413 -0.04027197 -0.058580903 -0.036505367 -388.63615 0 138400 -388.63615 -388.63615 7.5832047e-05 -0.00045403898 0.00071954165 -3.8006528e-05 -388.63615 0 138500 -388.63615 -388.63615 -3.4294058e-07 -3.3624756e-07 -3.7250804e-07 -3.2006613e-07 -388.63615 0 138600 -388.63615 -388.63615 -8.9325611e-09 3.4742646e-07 -5.5393316e-08 -3.1883082e-07 -388.63615 0 138632 -388.63615 -388.63615 1.935512e-08 4.0635409e-08 1.9466723e-08 -2.0367736e-09 -388.63615 0 Loop time of 1.36649 on 1 procs for 839 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612505937 -388.636150111 -388.636150111 Force two-norm initial, final = 0.954736 5.51211e-11 Force max component initial, final = 0.747939 4.85501e-11 Final line search alpha, max atom move = 1 4.85501e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 73.68 Neigh | 0.14179 | 0.14179 | 0.14179 | 0.0 | 10.38 Comm | 0.037548 | 0.037548 | 0.037548 | 0.0 | 2.75 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.06 Other | | 0.1793 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 215 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138632 -388.67368 -388.67368 -405.92056 -369.51188 -119.80611 -728.44368 -388.67368 0 138700 -388.68544 -388.68544 -5.1840309 -30.373745 -20.960146 35.781799 -388.68544 0 138800 -388.68603 -388.68603 0.19398386 0.91494361 0.31813388 -0.65112591 -388.68603 0 138900 -388.68605 -388.68605 1.0464732 1.0906913 1.1880985 0.86062965 -388.68605 0 139000 -388.68605 -388.68605 -0.13499072 -1.063039 0.49352243 0.16454444 -388.68605 0 139100 -388.68605 -388.68605 -0.096048762 -0.130681 -0.094440006 -0.063025281 -388.68605 0 139200 -388.68605 -388.68605 -0.02631123 -0.034072355 -0.023408331 -0.021453003 -388.68605 0 139300 -388.68605 -388.68605 -0.010931946 -0.0078219156 -0.018564309 -0.0064096119 -388.68605 0 139333 -388.68605 -388.68605 0.0077023016 -0.020366637 0.014641843 0.028831699 -388.68605 0 Loop time of 1.27582 on 1 procs for 701 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673679407 -388.686051725 -388.686051725 Force two-norm initial, final = 1.0108 4.82329e-05 Force max component initial, final = 0.870455 3.44588e-05 Final line search alpha, max atom move = 1 3.44588e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 82.65 Neigh | 0.07721 | 0.07721 | 0.07721 | 0.0 | 6.05 Comm | 0.038005 | 0.038005 | 0.038005 | 0.0 | 2.98 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.1052 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139333 -388.74772 -388.74772 -451.73312 -389.64987 -223.18002 -742.36948 -388.74772 0 139400 -388.76122 -388.76122 -2.7185725 -46.767538 43.94679 -5.3349697 -388.76122 0 139500 -388.76197 -388.76197 17.455191 22.180653 9.4084655 20.776455 -388.76197 0 139600 -388.762 -388.762 0.59782424 1.5659823 -0.36634729 0.59383776 -388.762 0 139700 -388.762 -388.762 -0.0081173973 -0.017781912 0.011570762 -0.018141042 -388.762 0 139800 -388.762 -388.762 1.4056992 1.9956315 1.2439928 0.97747325 -388.762 0 139900 -388.76201 -388.76201 -0.0031896083 0.014842492 -0.0084111565 -0.01600016 -388.76201 0 140000 -388.76201 -388.76201 -0.0012723345 -0.001534096 -0.001111603 -0.0011713045 -388.76201 0 140096 -388.76201 -388.76201 -2.2882056e-08 -2.7964746e-06 5.1415096e-06 -2.4136812e-06 -388.76201 0 Loop time of 1.11727 on 1 procs for 763 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.747723292 -388.762005023 -388.762005023 Force two-norm initial, final = 1.06657 1.05759e-08 Force max component initial, final = 0.886118 6.12966e-09 Final line search alpha, max atom move = 1 6.12966e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90383 | 0.90383 | 0.90383 | 0.0 | 80.90 Neigh | 0.060588 | 0.060588 | 0.060588 | 0.0 | 5.42 Comm | 0.038868 | 0.038868 | 0.038868 | 0.0 | 3.48 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.08 Other | | 0.113 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140096 -388.8477 -388.8477 -334.90452 -266.42542 -178.08979 -560.19835 -388.8477 0 140100 -388.85195 -388.85195 -467.77064 -633.18808 -1017.4538 247.32996 -388.85195 0 140200 -388.85765 -388.85765 -0.015633981 2.3254891 -4.7850325 2.4126415 -388.85765 0 140300 -388.8578 -388.8578 3.1308034 5.9197268 1.9212879 1.5513955 -388.8578 0 140400 -388.8578 -388.8578 -1.1545267 -0.42929594 -0.95641452 -2.0778696 -388.8578 0 140500 -388.8578 -388.8578 0.19151712 0.59453499 -0.035530199 0.015546571 -388.8578 0 140600 -388.8578 -388.8578 0.016994242 0.033929368 0.022561869 -0.0055085109 -388.8578 0 140700 -388.8578 -388.8578 0.0051367709 0.0057843277 -0.020140256 0.029766241 -388.8578 0 140800 -388.8578 -388.8578 1.4814995e-05 0.00059161801 0.00040072417 -0.0009478972 -388.8578 0 140900 -388.8578 -388.8578 -2.8622978e-06 -1.7238303e-06 -4.0924118e-06 -2.7706513e-06 -388.8578 0 141000 -388.8578 -388.8578 -6.7596721e-09 -1.0138256e-07 -6.6250516e-08 1.4735406e-07 -388.8578 0 141049 -388.8578 -388.8578 4.6289049e-08 5.0925072e-08 4.8958553e-08 3.8983523e-08 -388.8578 0 Loop time of 1.67015 on 1 procs for 953 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.8477044 -388.857801743 -388.857801743 Force two-norm initial, final = 0.811382 1.00548e-10 Force max component initial, final = 0.667849 6.06527e-11 Final line search alpha, max atom move = 1 6.06527e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3951 | 1.3951 | 1.3951 | 0.0 | 83.53 Neigh | 0.081199 | 0.081199 | 0.081199 | 0.0 | 4.86 Comm | 0.054626 | 0.054626 | 0.054626 | 0.0 | 3.27 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.07 Other | | 0.1379 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14285 ave 14285 max 14285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14285 Ave neighs/atom = 123.147 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141049 -388.95838 -388.95838 -459.27173 -320.07126 -161.78553 -895.95839 -388.95838 0 141100 -388.97404 -388.97404 99.067539 33.694576 188.7173 74.790742 -388.97404 0 141200 -388.97488 -388.97488 -1.0651016 -13.514983 10.078899 0.24077955 -388.97488 0 141300 -388.97489 -388.97489 -0.82170011 -1.5822841 -0.019090909 -0.86372528 -388.97489 0 141400 -388.97489 -388.97489 -0.70662382 -0.7238574 -0.84947501 -0.54653905 -388.97489 0 141500 -388.97489 -388.97489 -0.04915317 -0.15060425 0.064357069 -0.061212333 -388.97489 0 141600 -388.97489 -388.97489 -0.00091263565 -0.0013022767 -0.0037833484 0.0023477182 -388.97489 0 141700 -388.97489 -388.97489 -0.00013342942 -0.00074825491 -5.9798886e-05 0.00040776554 -388.97489 0 141722 -388.97489 -388.97489 -0.00033387139 -0.00063012129 -0.00021730883 -0.00015418403 -388.97489 0 Loop time of 0.562887 on 1 procs for 673 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 = -388.958376468 -388.974893467 -388.974893467 Force two-norm initial, final = 1.18789 1.50916e-06 Force max component initial, final = 1.06718 7.49534e-07 Final line search alpha, max atom move = 1 7.49534e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46282 | 0.46282 | 0.46282 | 0.0 | 82.22 Neigh | 0.02136 | 0.02136 | 0.02136 | 0.0 | 3.79 Comm | 0.018952 | 0.018952 | 0.018952 | 0.0 | 3.37 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.13 Other | | 0.05887 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141722 -389.09685 -389.09685 -364.46652 -183.43896 -95.065349 -814.89525 -389.09685 0 141800 -389.10742 -389.10742 26.580666 11.633492 24.209869 43.898636 -389.10742 0 141900 -389.1077 -389.1077 0.23483534 0.73965604 -1.0081152 0.97296515 -389.1077 0 142000 -389.10771 -389.10771 0.13220868 1.110554 -0.10105342 -0.6128745 -389.10771 0 142100 -389.10771 -389.10771 0.4536243 1.9452684 0.1466266 -0.73102209 -389.10771 0 142200 -389.10771 -389.10771 -0.089768677 0.21521617 -0.19599615 -0.28852605 -389.10771 0 142300 -389.10771 -389.10771 -0.069862396 -0.081033389 -0.010529237 -0.11802456 -389.10771 0 142400 -389.10771 -389.10771 -0.055921635 0.036531914 -0.096899507 -0.10739731 -389.10771 0 142500 -389.10771 -389.10771 0.019323774 0.15349918 -0.025772117 -0.069755735 -389.10771 0 142561 -389.10771 -389.10771 -0.0086537148 -0.010717527 -0.0036050206 -0.011638597 -389.10771 0 Loop time of 1.43224 on 1 procs for 839 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096846334 -389.107708043 -389.107708043 Force two-norm initial, final = 1.04641 2.04124e-05 Force max component initial, final = 0.969449 1.38491e-05 Final line search alpha, max atom move = 1 1.38491e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 82.79 Neigh | 0.068631 | 0.068631 | 0.068631 | 0.0 | 4.79 Comm | 0.057144 | 0.057144 | 0.057144 | 0.0 | 3.99 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.07 Other | | 0.1196 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142561 -389.2333 -389.2333 -325.39197 -163.75769 -96.204111 -716.21411 -389.2333 0 142600 -389.2417 -389.2417 -40.387729 -48.77619 -39.007419 -33.37958 -389.2417 0 142700 -389.24202 -389.24202 -6.9386144 -5.7803598 8.3199269 -23.35541 -389.24202 0 142800 -389.24204 -389.24204 0.82879185 -0.12465243 1.708566 0.90246196 -389.24204 0 142900 -389.24204 -389.24204 0.12066394 -0.41043115 0.38960868 0.38281431 -389.24204 0 143000 -389.24205 -389.24205 0.0043696791 0.019578343 0.0086692936 -0.0151386 -389.24205 0 143100 -389.24205 -389.24205 0.0018616238 -0.0047338106 0.023254017 -0.012935335 -389.24205 0 143200 -389.24205 -389.24205 -7.4149239e-05 -8.4888903e-05 -3.6205518e-05 -0.0001013533 -389.24205 0 143300 -389.24205 -389.24205 4.7805901e-08 9.2965836e-08 -1.8210687e-07 2.3255874e-07 -389.24205 0 143400 -389.24205 -389.24205 6.2244447e-09 -2.2614286e-08 2.303824e-08 1.824938e-08 -389.24205 0 143451 -389.24205 -389.24205 1.2496771e-08 5.6656981e-09 2.7275288e-08 4.5493271e-09 -389.24205 0 Loop time of 1.29126 on 1 procs for 890 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233300981 -389.242045249 -389.242045249 Force two-norm initial, final = 0.931027 3.36834e-11 Force max component initial, final = 0.851439 3.2407e-11 Final line search alpha, max atom move = 1 3.2407e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0559 | 1.0559 | 1.0559 | 0.0 | 81.77 Neigh | 0.10214 | 0.10214 | 0.10214 | 0.0 | 7.91 Comm | 0.036145 | 0.036145 | 0.036145 | 0.0 | 2.80 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.07 Other | | 0.096 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 138 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143451 -389.36304 -389.36304 -227.67316 -50.390559 -38.528474 -594.10044 -389.36304 0 143500 -389.36926 -389.36926 14.224552 17.817603 4.8157639 20.040288 -389.36926 0 143600 -389.36946 -389.36946 5.4344369 -5.1324989 23.052858 -1.6170486 -389.36946 0 143700 -389.3695 -389.3695 6.1918365 5.9505326 11.537887 1.0870898 -389.3695 0 143800 -389.3695 -389.3695 -0.38356475 -0.14857216 -1.2857003 0.28357824 -389.3695 0 143900 -389.3695 -389.3695 -0.2659427 -0.061619726 -0.081348906 -0.65485947 -389.3695 0 144000 -389.3695 -389.3695 -0.49158672 0.1298303 -0.66452357 -0.94006687 -389.3695 0 144100 -389.3695 -389.3695 -0.24223545 0.14160312 -0.44795674 -0.42035273 -389.3695 0 144200 -389.3695 -389.3695 -0.14887158 -0.40891348 -0.33461448 0.29691321 -389.3695 0 144300 -389.3695 -389.3695 -0.0062730905 -0.0029337027 -0.024630133 0.0087445646 -389.3695 0 144400 -389.3695 -389.3695 -0.057398984 -0.036286844 -0.061669489 -0.07424062 -389.3695 0 144479 -389.3695 -389.3695 0.0028058199 0.0070990686 0.0062580304 -0.0049396391 -389.3695 0 Loop time of 0.787006 on 1 procs for 1028 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363040688 -389.369500005 -389.369500005 Force two-norm initial, final = 0.758608 2.49657e-05 Force max component initial, final = 0.705857 8.42903e-06 Final line search alpha, max atom move = 1 8.42903e-06 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6132 | 0.6132 | 0.6132 | 0.0 | 77.92 Neigh | 0.061439 | 0.061439 | 0.061439 | 0.0 | 7.81 Comm | 0.026791 | 0.026791 | 0.026791 | 0.0 | 3.40 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.12 Other | | 0.08445 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144479 -389.4751 -389.4751 -102.71972 80.747993 15.540012 -404.44717 -389.4751 0 144500 -389.4784 -389.4784 -21.944359 -31.575147 -2.8167483 -31.441182 -389.4784 0 144600 -389.47874 -389.47874 -0.40187903 -0.032274589 -0.96492075 -0.20844174 -389.47874 0 144700 -389.47875 -389.47875 0.63054768 3.8977297 1.6027637 -3.6088503 -389.47875 0 144800 -389.47875 -389.47875 -0.028540609 -0.045489396 0.025815101 -0.065947532 -389.47875 0 144900 -389.47875 -389.47875 0.059541759 -0.074874935 0.22271815 0.030782065 -389.47875 0 145000 -389.47875 -389.47875 0.044330745 0.071908997 0.021883129 0.039200109 -389.47875 0 145094 -389.47875 -389.47875 0.0094166182 0.0050218953 0.014468102 0.0087598573 -389.47875 0 Loop time of 0.616937 on 1 procs for 615 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475104058 -389.478754203 -389.478754203 Force two-norm initial, final = 0.5319 2.85427e-05 Force max component initial, final = 0.480331 1.71788e-05 Final line search alpha, max atom move = 1 1.71788e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50237 | 0.50237 | 0.50237 | 0.0 | 81.43 Neigh | 0.042925 | 0.042925 | 0.042925 | 0.0 | 6.96 Comm | 0.015371 | 0.015371 | 0.015371 | 0.0 | 2.49 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.10 Other | | 0.05554 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145094 -389.5584 -389.5584 -70.581019 97.062278 45.218679 -354.02401 -389.5584 0 145100 -389.55983 -389.55983 -100.54571 -107.99839 -127.57558 -66.06317 -389.55983 0 145200 -389.56033 -389.56033 -2.9899811 1.1632736 -5.9983778 -4.134839 -389.56033 0 145300 -389.56033 -389.56033 -1.0005696 -1.0412535 -1.2967697 -0.66368572 -389.56033 0 145400 -389.56033 -389.56033 -0.55363255 -0.073769769 -0.42357861 -1.1635493 -389.56033 0 145500 -389.56033 -389.56033 -0.27125147 -0.21624476 -0.25076379 -0.34674585 -389.56033 0 145600 -389.56033 -389.56033 -0.061258814 -0.097055496 -0.077086227 -0.0096347207 -389.56033 0 145700 -389.56033 -389.56033 -0.0031843348 0.0018277119 0.0054570171 -0.016837733 -389.56033 0 145800 -389.56033 -389.56033 0.0044315426 0.010189795 -0.0039424988 0.007047332 -389.56033 0 145900 -389.56033 -389.56033 1.5552801e-06 7.3966629e-06 -0.00028968518 0.00028695436 -389.56033 0 146000 -389.56033 -389.56033 1.6276035e-05 1.780426e-05 1.569761e-05 1.5326235e-05 -389.56033 0 146100 -389.56033 -389.56033 -4.7208124e-09 4.0303905e-08 -7.0591857e-08 1.6125514e-08 -389.56033 0 146185 -389.56033 -389.56033 -2.0272234e-09 -3.8459554e-09 -9.4150498e-10 -1.2942099e-09 -389.56033 0 Loop time of 0.914403 on 1 procs for 1091 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.55840383 -389.560333496 -389.560333496 Force two-norm initial, final = 0.462348 5.68285e-12 Force max component initial, final = 0.420358 4.56486e-12 Final line search alpha, max atom move = 1 4.56486e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76158 | 0.76158 | 0.76158 | 0.0 | 83.29 Neigh | 0.023784 | 0.023784 | 0.023784 | 0.0 | 2.60 Comm | 0.02503 | 0.02503 | 0.02503 | 0.0 | 2.74 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.11 Other | | 0.1028 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146185 -389.60837 -389.60837 -69.97424 16.555185 57.912527 -284.39043 -389.60837 0 146200 -389.6091 -389.6091 -19.815825 -37.709979 -39.918363 18.180869 -389.6091 0 146300 -389.60924 -389.60924 5.4577828 2.9420064 9.7404905 3.6908515 -389.60924 0 146400 -389.60924 -389.60924 1.1822349 2.232331 0.14404601 1.1703278 -389.60924 0 146500 -389.60924 -389.60924 0.77230479 0.92065338 0.71185662 0.68440437 -389.60924 0 146600 -389.60925 -389.60925 -0.69772996 0.68433969 -0.97281334 -1.8047162 -389.60925 0 146700 -389.60925 -389.60925 -0.0041510447 -0.0066594103 -0.0054416861 -0.00035203768 -389.60925 0 146742 -389.60925 -389.60925 -0.000486771 -0.012711079 0.010083692 0.0011670745 -389.60925 0 Loop time of 0.422747 on 1 procs for 557 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.608370467 -389.609245414 -389.609245414 Force two-norm initial, final = 0.354512 1.93906e-05 Force max component initial, final = 0.337642 1.50877e-05 Final line search alpha, max atom move = 1 1.50877e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3435 | 0.3435 | 0.3435 | 0.0 | 81.25 Neigh | 0.022273 | 0.022273 | 0.022273 | 0.0 | 5.27 Comm | 0.014237 | 0.014237 | 0.014237 | 0.0 | 3.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.12 Other | | 0.04211 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 60 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146742 -389.6288 -389.6288 -6.9876317 -15.658615 70.923196 -76.227476 -389.6288 0 146800 -389.62885 -389.62885 1.4128344 0.84745626 1.571293 1.8197539 -389.62885 0 146900 -389.62885 -389.62885 -0.37118274 -0.87705516 -0.46205766 0.22556461 -389.62885 0 147000 -389.62885 -389.62885 -0.20068229 -0.20571999 -0.27964891 -0.11667797 -389.62885 0 147100 -389.62885 -389.62885 0.0094248667 -0.02513832 0.066911199 -0.013498279 -389.62885 0 147200 -389.62885 -389.62885 -0.0061890626 -0.0047387316 -0.0089307943 -0.0048976618 -389.62885 0 147254 -389.62885 -389.62885 -0.00026931438 -0.0013183711 0.0010092649 -0.00049883695 -389.62885 0 Loop time of 0.355682 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 = -389.628798376 -389.628847912 -389.628847912 Force two-norm initial, final = 0.125978 2.07364e-06 Force max component initial, final = 0.090491 1.56507e-06 Final line search alpha, max atom move = 1 1.56507e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30534 | 0.30534 | 0.30534 | 0.0 | 85.85 Neigh | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 0.42 Comm | 0.01138 | 0.01138 | 0.01138 | 0.0 | 3.20 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.13 Other | | 0.03694 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 147254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147254 -389.6247 -389.6247 18.352587 -45.649211 72.228015 28.478957 -389.6247 0 147300 -389.62472 -389.62472 1.7588489 0.43228752 3.2985753 1.5456841 -389.62472 0 147400 -389.62472 -389.62472 0.27166387 0.0072273496 0.4183159 0.38944835 -389.62472 0 147500 -389.62472 -389.62472 0.18268972 0.33060558 -0.11458697 0.33205055 -389.62472 0 147600 -389.62472 -389.62472 0.045199094 -0.031600395 0.082477442 0.084720235 -389.62472 0 147700 -389.62472 -389.62472 0.0012919147 0.00140902 0.00119929 0.0012674342 -389.62472 0 147800 -389.62472 -389.62472 3.5060164e-06 -5.6038681e-06 -1.4267074e-05 3.0388991e-05 -389.62472 0 147883 -389.62472 -389.62472 -1.5255558e-07 1.849333e-07 -6.4193229e-07 -6.6774462e-10 -389.62472 0 Loop time of 0.479885 on 1 procs for 629 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.624696853 -389.624717273 -389.624717273 Force two-norm initial, final = 0.107682 3.47194e-09 Force max component initial, final = 0.085742 9.19758e-10 Final line search alpha, max atom move = 1 9.19758e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4109 | 0.4109 | 0.4109 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026906 | 0.026906 | 0.026906 | 0.0 | 5.61 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.10 Other | | 0.04149 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 147883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147883 -389.59992 -389.59992 42.841217 12.226241 -29.435076 145.73249 -389.59992 0 147900 -389.60008 -389.60008 -5.1188087 4.0085679 -15.129225 -4.2357685 -389.60008 0 148000 -389.60011 -389.60011 0.42298733 0.22349727 0.51022395 0.53524077 -389.60011 0 148100 -389.60011 -389.60011 0.0042091738 -0.012061181 -5.1304704e-05 0.024740007 -389.60011 0 148200 -389.60011 -389.60011 -0.00017676768 0.00038316291 0.001745164 -0.0026586299 -389.60011 0 148300 -389.60011 -389.60011 -5.6683974e-05 -9.6609862e-05 -5.3566562e-05 -1.9875499e-05 -389.60011 0 148400 -389.60011 -389.60011 -1.2279838e-07 -1.8706357e-07 9.6326661e-08 -2.7765823e-07 -389.60011 0 148432 -389.60011 -389.60011 5.9447404e-08 6.8680194e-08 7.0656763e-08 3.9005254e-08 -389.60011 0 Loop time of 0.6334 on 1 procs for 549 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599915651 -389.600113225 -389.600113225 Force two-norm initial, final = 0.181804 1.26387e-10 Force max component initial, final = 0.173003 8.38902e-11 Final line search alpha, max atom move = 1 8.38902e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52124 | 0.52124 | 0.52124 | 0.0 | 82.29 Neigh | 0.025179 | 0.025179 | 0.025179 | 0.0 | 3.98 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 2.08 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.09 Other | | 0.07309 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148432 -389.57064 -389.57064 77.082499 -66.602647 85.177126 212.67302 -389.57064 0 148500 -389.57109 -389.57109 -13.300147 -14.617414 -16.154213 -9.1288135 -389.57109 0 148600 -389.5711 -389.5711 0.029309233 0.19089087 -0.20130591 0.09834274 -389.5711 0 148700 -389.57111 -389.57111 -0.1862115 -0.088091571 -0.36710178 -0.10344115 -389.57111 0 148800 -389.57111 -389.57111 -0.0015524852 0.17418449 -0.13099611 -0.047845843 -389.57111 0 148900 -389.57111 -389.57111 1.5749296e-05 -0.00012978388 0.00015122097 2.58108e-05 -389.57111 0 149000 -389.57111 -389.57111 2.2258656e-05 1.9442995e-05 3.1461817e-05 1.5871156e-05 -389.57111 0 149100 -389.57111 -389.57111 4.4549308e-08 1.7454751e-08 -4.8626644e-07 6.0245961e-07 -389.57111 0 149130 -389.57111 -389.57111 4.4668299e-07 -3.6527143e-07 8.3916767e-07 8.6615275e-07 -389.57111 0 Loop time of 0.641544 on 1 procs for 698 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.570636909 -389.571105025 -389.571105025 Force two-norm initial, final = 0.291503 1.77204e-09 Force max component initial, final = 0.252484 1.02818e-09 Final line search alpha, max atom move = 1 1.02818e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55507 | 0.55507 | 0.55507 | 0.0 | 86.52 Neigh | 0.0087919 | 0.0087919 | 0.0087919 | 0.0 | 1.37 Comm | 0.017973 | 0.017973 | 0.017973 | 0.0 | 2.80 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.12 Other | | 0.05883 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149130 -389.53074 -389.53074 34.81171 -125.53134 39.148369 190.8181 -389.53074 0 149200 -389.53124 -389.53124 3.3871791 3.7740678 3.9798206 2.4076491 -389.53124 0 149300 -389.53125 -389.53125 0.59516972 0.80964586 0.96957911 0.0062841875 -389.53125 0 149400 -389.53125 -389.53125 -0.8081847 -0.81712688 -0.79631639 -0.81111083 -389.53125 0 149500 -389.53125 -389.53125 -0.95383259 -1.2791001 -1.0428624 -0.53953523 -389.53125 0 149600 -389.53125 -389.53125 -0.064638774 -0.069734835 -0.060253905 -0.063927581 -389.53125 0 149700 -389.53125 -389.53125 -0.00044390372 0.0013899285 -0.0075769529 0.0048553133 -389.53125 0 149754 -389.53125 -389.53125 0.0028380917 0.0036386142 0.003099252 0.0017764089 -389.53125 0 Loop time of 0.718053 on 1 procs for 624 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.530744486 -389.53125114 -389.53125114 Force two-norm initial, final = 0.284248 6.18181e-06 Force max component initial, final = 0.226559 4.32124e-06 Final line search alpha, max atom move = 1 4.32124e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5912 | 0.5912 | 0.5912 | 0.0 | 82.33 Neigh | 0.012255 | 0.012255 | 0.012255 | 0.0 | 1.71 Comm | 0.031603 | 0.031603 | 0.031603 | 0.0 | 4.40 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.09 Other | | 0.08225 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149754 -389.48708 -389.48708 -30.761525 -198.89424 -4.7893739 111.39904 -389.48708 0 149800 -389.48735 -389.48735 1.8425979 -0.60941424 0.15327773 5.9839303 -389.48735 0 149900 -389.48736 -389.48736 0.028014639 1.2285445 -1.1968402 0.052339593 -389.48736 0 150000 -389.48736 -389.48736 0.19611857 -0.0034663993 0.40380711 0.188015 -389.48736 0 150100 -389.48736 -389.48736 0.13234444 0.28965451 -0.029811458 0.13719028 -389.48736 0 150200 -389.48736 -389.48736 -0.00045259905 -0.008493817 0.0050099118 0.002126108 -389.48736 0 150244 -389.48736 -389.48736 -6.8883797e-05 -0.0002424279 4.3173572e-05 -7.3970579e-06 -389.48736 0 Loop time of 0.416428 on 1 procs for 490 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487077152 -389.487359966 -389.487359966 Force two-norm initial, final = 0.276953 1.4861e-06 Force max component initial, final = 0.236164 3.18416e-07 Final line search alpha, max atom move = 1 3.18416e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35544 | 0.35544 | 0.35544 | 0.0 | 85.35 Neigh | 0.010383 | 0.010383 | 0.010383 | 0.0 | 2.49 Comm | 0.011924 | 0.011924 | 0.011924 | 0.0 | 2.86 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.13 Other | | 0.03803 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150244 -389.44421 -389.44421 -32.096581 -202.09867 -11.911133 117.72006 -389.44421 0 150300 -389.44445 -389.44445 -0.13007374 -0.20463656 -0.098019164 -0.08756551 -389.44445 0 150400 -389.44445 -389.44445 -1.0086672 -0.71263588 -0.30142518 -2.0119405 -389.44445 0 150500 -389.44445 -389.44445 -0.91796547 -2.0050694 -0.92915202 0.18032497 -389.44445 0 150600 -389.44445 -389.44445 -1.9473744 -2.5766261 -2.7470787 -0.51841858 -389.44445 0 150700 -389.44445 -389.44445 -0.10071079 0.014139183 -0.18128969 -0.13498187 -389.44445 0 150800 -389.44445 -389.44445 -0.028293827 -0.043439904 -0.03462077 -0.006820807 -389.44445 0 150900 -389.44445 -389.44445 -0.0091009399 -0.0087782361 -0.022514828 0.0039902447 -389.44445 0 151000 -389.44445 -389.44445 0.00082461086 0.00071576353 -0.00048833916 0.0022464082 -389.44445 0 151016 -389.44445 -389.44445 2.9527362e-05 0.00012072931 -8.4223554e-05 5.2076336e-05 -389.44445 0 Loop time of 1.14789 on 1 procs for 772 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444211535 -389.444449352 -389.444449352 Force two-norm initial, final = 0.28274 2.12806e-07 Force max component initial, final = 0.239964 1.43377e-07 Final line search alpha, max atom move = 1 1.43377e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98361 | 0.98361 | 0.98361 | 0.0 | 85.69 Neigh | 0.0084009 | 0.0084009 | 0.0084009 | 0.0 | 0.73 Comm | 0.042651 | 0.042651 | 0.042651 | 0.0 | 3.72 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.06 Other | | 0.1123 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151016 -389.40593 -389.40593 27.607068 -75.216914 -3.2198775 161.258 -389.40593 0 151100 -389.40623 -389.40623 -1.0851771 2.4379565 -2.4926734 -3.2008144 -389.40623 0 151200 -389.40623 -389.40623 -2.1694493 -2.3653189 -3.760688 -0.38234095 -389.40623 0 151300 -389.40623 -389.40623 -0.23897599 -0.26998824 -0.21300046 -0.23393927 -389.40623 0 151354 -389.40623 -389.40623 0.0055654709 0.010482974 0.0023910864 0.0038223523 -389.40623 0 Loop time of 0.517666 on 1 procs for 338 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405931692 -389.406233556 -389.406233556 Force two-norm initial, final = 0.218882 2.0103e-05 Force max component initial, final = 0.191467 1.24484e-05 Final line search alpha, max atom move = 1 1.24484e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43104 | 0.43104 | 0.43104 | 0.0 | 83.27 Neigh | 0.024184 | 0.024184 | 0.024184 | 0.0 | 4.67 Comm | 0.020834 | 0.020834 | 0.020834 | 0.0 | 4.02 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.06 Other | | 0.04123 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151354 -389.37676 -389.37676 121.25955 141.70101 14.472951 207.60469 -389.37676 0 151400 -389.37715 -389.37715 -20.494447 -24.06615 -17.00986 -20.40733 -389.37715 0 151500 -389.37718 -389.37718 -0.1606584 -0.25417157 0.10655124 -0.33435487 -389.37718 0 151600 -389.37718 -389.37718 0.00087245607 0.003710963 0.030523824 -0.031617419 -389.37718 0 151649 -389.37718 -389.37718 0.0025635714 0.0040246541 0.0044687462 -0.00080268617 -389.37718 0 Loop time of 0.419946 on 1 procs for 295 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37676459 -389.377182203 -389.377182203 Force two-norm initial, final = 0.30556 1.06625e-05 Force max component initial, final = 0.246509 5.30782e-06 Final line search alpha, max atom move = 1 5.30782e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37887 | 0.37887 | 0.37887 | 0.0 | 90.22 Neigh | 0.01371 | 0.01371 | 0.01371 | 0.0 | 3.26 Comm | 0.0071061 | 0.0071061 | 0.0071061 | 0.0 | 1.69 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.07 Other | | 0.01991 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151649 -389.35788 -389.35788 70.855604 69.610004 -5.5077409 148.46455 -389.35788 0 151700 -389.35803 -389.35803 -9.7813844 -12.746244 -4.9484946 -11.649414 -389.35803 0 151800 -389.35804 -389.35804 -1.4984721 -2.5459846 -1.0559672 -0.8934645 -389.35804 0 151900 -389.35804 -389.35804 -0.015706226 -0.0089058116 -0.15299208 0.11477922 -389.35804 0 152000 -389.35804 -389.35804 -0.025134762 0.022420557 -0.10282766 0.0050028135 -389.35804 0 152100 -389.35804 -389.35804 0.00061762956 0.0012310259 0.00039489772 0.00022696503 -389.35804 0 152148 -389.35804 -389.35804 -0.00041257911 -0.00087786848 -0.0004020496 4.2180752e-05 -389.35804 0 Loop time of 0.831638 on 1 procs for 499 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357878731 -389.358044652 -389.358044652 Force two-norm initial, final = 0.198012 1.18555e-06 Force max component initial, final = 0.176315 1.04257e-06 Final line search alpha, max atom move = 1 1.04257e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62387 | 0.62387 | 0.62387 | 0.0 | 75.02 Neigh | 0.05752 | 0.05752 | 0.05752 | 0.0 | 6.92 Comm | 0.034197 | 0.034197 | 0.034197 | 0.0 | 4.11 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.07 Other | | 0.1154 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152148 -389.3454 -389.3454 42.680358 27.778479 -13.682824 113.94542 -389.3454 0 152200 -389.34547 -389.34547 1.409171 0.63757265 1.40231 2.1876304 -389.34547 0 152300 -389.34547 -389.34547 1.5762482 2.4993394 1.6929197 0.53648545 -389.34547 0 152400 -389.34547 -389.34547 0.98235865 1.1666072 1.4817833 0.29868543 -389.34547 0 152500 -389.34547 -389.34547 0.25005059 -1.0895251 2.4395768 -0.59989989 -389.34547 0 152600 -389.34548 -389.34548 -0.0080836763 -0.0083289979 -0.007746579 -0.0081754521 -389.34548 0 152700 -389.34548 -389.34548 2.9850298e-05 0.00010199654 0.00016249599 -0.00017494164 -389.34548 0 152800 -389.34548 -389.34548 5.5687766e-05 6.0014493e-05 5.0751929e-05 5.6296876e-05 -389.34548 0 152900 -389.34548 -389.34548 9.5506913e-10 9.7182465e-08 6.8520387e-08 -1.6283765e-07 -389.34548 0 152923 -389.34548 -389.34548 1.2623117e-08 8.6126076e-09 1.0558683e-08 1.869806e-08 -389.34548 0 Loop time of 0.909894 on 1 procs for 775 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345403644 -389.345475013 -389.345475013 Force two-norm initial, final = 0.141358 5.45127e-11 Force max component initial, final = 0.135334 2.22065e-11 Final line search alpha, max atom move = 1 2.22065e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77459 | 0.77459 | 0.77459 | 0.0 | 85.13 Neigh | 0.007019 | 0.007019 | 0.007019 | 0.0 | 0.77 Comm | 0.032581 | 0.032581 | 0.032581 | 0.0 | 3.58 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.08 Other | | 0.09488 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152923 -389.33503 -389.33503 1.4457118 -67.271562 -11.57608 83.184777 -389.33503 0 153000 -389.33507 -389.33507 -4.6462848 -3.856183 -6.0133024 -4.069369 -389.33507 0 153100 -389.33507 -389.33507 -0.027182054 0.030270898 0.16111407 -0.27293113 -389.33507 0 153200 -389.33507 -389.33507 0.011191964 0.0065091288 -0.010697399 0.037764163 -389.33507 0 153300 -389.33507 -389.33507 -0.00053020563 0.0012376526 -0.0015743589 -0.0012539105 -389.33507 0 153400 -389.33507 -389.33507 -2.917015e-05 -0.00016035828 0.00019535839 -0.00012251056 -389.33507 0 153437 -389.33507 -389.33507 2.8267456e-06 3.8865849e-05 -4.9599209e-05 1.9213597e-05 -389.33507 0 Loop time of 0.386233 on 1 procs for 514 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335031874 -389.335070242 -389.335070242 Force two-norm initial, final = 0.128246 2.56213e-07 Force max component initial, final = 0.0988047 7.45359e-08 Final line search alpha, max atom move = 1 7.45359e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31663 | 0.31663 | 0.31663 | 0.0 | 81.98 Neigh | 0.0076013 | 0.0076013 | 0.0076013 | 0.0 | 1.97 Comm | 0.023618 | 0.023618 | 0.023618 | 0.0 | 6.11 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.11 Other | | 0.03787 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153437 -389.33208 -389.33208 -8.8088475 -78.879443 -15.864405 68.317305 -389.33208 0 153500 -389.33213 -389.33213 0.17537267 0.40560755 -0.35397954 0.47448998 -389.33213 0 153600 -389.33213 -389.33213 0.20224512 0.34315075 0.0905292 0.17305539 -389.33213 0 153700 -389.33213 -389.33213 0.19325027 0.183842 0.06752781 0.32838099 -389.33213 0 153800 -389.33213 -389.33213 0.14846743 0.27943427 0.043967098 0.12200092 -389.33213 0 153900 -389.33213 -389.33213 0.017062376 0.014181844 0.02139754 0.015607745 -389.33213 0 154000 -389.33213 -389.33213 0.0001575216 0.00014710563 0.00015088235 0.00017457683 -389.33213 0 154100 -389.33213 -389.33213 0.00021391102 0.00049262995 8.5801343e-05 6.3301776e-05 -389.33213 0 154133 -389.33213 -389.33213 -1.138853e-05 -1.5504851e-05 6.0673644e-06 -2.4728104e-05 -389.33213 0 Loop time of 0.716945 on 1 procs for 696 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 = -389.33208375 -389.332132623 -389.332132623 Force two-norm initial, final = 0.127231 3.65646e-08 Force max component initial, final = 0.0936918 2.93682e-08 Final line search alpha, max atom move = 1 2.93682e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62247 | 0.62247 | 0.62247 | 0.0 | 86.82 Neigh | 0.0042779 | 0.0042779 | 0.0042779 | 0.0 | 0.60 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 2.06 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.08 Other | | 0.0747 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 154133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154133 -389.33955 -389.33955 -32.986336 -118.99303 -24.552702 44.586721 -389.33955 0 154200 -389.33966 -389.33966 -0.39982167 0.35630538 1.7868291 -3.3425995 -389.33966 0 154300 -389.33966 -389.33966 -0.053641755 -0.10888534 -0.057318437 0.0052785149 -389.33966 0 154400 -389.33966 -389.33966 0.08144724 0.06990197 0.072893757 0.10154599 -389.33966 0 154500 -389.33966 -389.33966 0.0018608152 -0.0022756063 0.0041337989 0.003724253 -389.33966 0 154600 -389.33966 -389.33966 -0.0019955408 -0.0019707138 -0.0021736043 -0.0018423043 -389.33966 0 154700 -389.33966 -389.33966 -3.4076421e-06 2.6962826e-06 -1.8120708e-05 5.2014989e-06 -389.33966 0 154747 -389.33966 -389.33966 -9.2917933e-08 7.4265992e-08 1.1111395e-06 -1.4641593e-06 -389.33966 0 Loop time of 0.449737 on 1 procs for 614 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 = -389.339553242 -389.339660162 -389.339660162 Force two-norm initial, final = 0.158898 2.94678e-09 Force max component initial, final = 0.141337 1.73885e-09 Final line search alpha, max atom move = 1 1.73885e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38562 | 0.38562 | 0.38562 | 0.0 | 85.74 Neigh | 0.003253 | 0.003253 | 0.003253 | 0.0 | 0.72 Comm | 0.013813 | 0.013813 | 0.013813 | 0.0 | 3.07 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.13 Other | | 0.04635 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 154747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154747 -389.35594 -389.35594 61.483343 87.513203 -4.6913111 101.62814 -389.35594 0 154800 -389.35603 -389.35603 2.0927475 10.074144 -0.25642889 -3.5394727 -389.35603 0 154900 -389.35604 -389.35604 0.13936153 -1.2388569 0.2933837 1.3635578 -389.35604 0 155000 -389.35604 -389.35604 -0.081487336 -0.12449261 -0.26414253 0.14417312 -389.35604 0 155100 -389.35604 -389.35604 0.13501113 0.10835693 -0.086857159 0.38353362 -389.35604 0 155200 -389.35604 -389.35604 0.00062625135 -0.0026108145 0.0063305405 -0.0018409719 -389.35604 0 155300 -389.35604 -389.35604 2.3886542e-05 -0.00035328357 0.0020563672 -0.001631424 -389.35604 0 155400 -389.35604 -389.35604 6.0109905e-07 -1.1928059e-05 4.6929995e-06 9.0383563e-06 -389.35604 0 155500 -389.35604 -389.35604 2.6494554e-07 2.5292332e-07 2.9939224e-07 2.4252107e-07 -389.35604 0 155600 -389.35604 -389.35604 -1.6751812e-08 -2.3375781e-08 -3.0658825e-08 3.7791711e-09 -389.35604 0 155690 -389.35604 -389.35604 -7.8781824e-10 -1.458477e-09 -8.3488417e-11 -8.2148933e-10 -389.35604 0 Loop time of 0.756996 on 1 procs for 943 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355940444 -389.356036755 -389.356036755 Force two-norm initial, final = 0.162631 3.21926e-12 Force max component initial, final = 0.120708 1.73233e-12 Final line search alpha, max atom move = 1 1.73233e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66065 | 0.66065 | 0.66065 | 0.0 | 87.27 Neigh | 0.0064917 | 0.0064917 | 0.0064917 | 0.0 | 0.86 Comm | 0.020743 | 0.020743 | 0.020743 | 0.0 | 2.74 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.03 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.12 Other | | 0.06801 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155690 -389.37776 -389.37776 117.48336 190.4813 3.1284772 158.8403 -389.37776 0 155700 -389.37786 -389.37786 -29.65864 19.815863 -37.872855 -70.918927 -389.37786 0 155800 -389.37793 -389.37793 1.291771 -0.69521897 2.8113134 1.7592186 -389.37793 0 155900 -389.37793 -389.37793 0.22489687 0.17477257 0.20476801 0.29515004 -389.37793 0 156000 -389.37793 -389.37793 0.18783627 0.13189473 0.24539255 0.18622154 -389.37793 0 156100 -389.37793 -389.37793 -0.012821053 -0.013840925 -0.013599448 -0.011022787 -389.37793 0 156200 -389.37793 -389.37793 -3.9566308e-05 -5.7056182e-05 -0.00014293599 8.1293245e-05 -389.37793 0 156300 -389.37793 -389.37793 2.2507333e-05 2.4377831e-05 7.3723323e-06 3.5771835e-05 -389.37793 0 156400 -389.37793 -389.37793 5.492211e-09 -1.889603e-08 -5.6959457e-08 9.2332121e-08 -389.37793 0 156500 -389.37793 -389.37793 -2.8635219e-09 1.3465888e-08 -1.8530314e-08 -3.5261399e-09 -389.37793 0 156600 -389.37793 -389.37793 5.594998e-09 -1.5538514e-10 7.0002277e-09 9.9401513e-09 -389.37793 0 156604 -389.37793 -389.37793 6.3820105e-10 -2.1923912e-09 3.7368595e-10 3.7333084e-09 -389.37793 0 Loop time of 0.660189 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 = -389.377761103 -389.377926924 -389.377926924 Force two-norm initial, final = 0.296043 5.78972e-12 Force max component initial, final = 0.226261 4.43471e-12 Final line search alpha, max atom move = 1 4.43471e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5553 | 0.5553 | 0.5553 | 0.0 | 84.11 Neigh | 0.015964 | 0.015964 | 0.015964 | 0.0 | 2.42 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 3.28 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.13 Other | | 0.06624 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156604 -389.40174 -389.40174 128.43609 164.29279 11.752918 209.26257 -389.40174 0 156700 -389.40201 -389.40201 -0.86632539 -1.4069884 -0.46782205 -0.72416573 -389.40201 0 156800 -389.40202 -389.40202 -1.3064416 -1.8368402 -0.63108099 -1.4514035 -389.40202 0 156900 -389.40202 -389.40202 -0.50331033 0.0019002786 -0.80269363 -0.70913765 -389.40202 0 157000 -389.40202 -389.40202 -0.007495604 0.062802352 -0.032140947 -0.053148217 -389.40202 0 157100 -389.40202 -389.40202 0.0071611476 0.0073638553 0.00828185 0.0058377374 -389.40202 0 157200 -389.40202 -389.40202 -4.0724205e-05 0.00038433435 -2.9987662e-05 -0.0004765193 -389.40202 0 157300 -389.40202 -389.40202 1.8466982e-05 8.8969337e-05 -1.3799647e-05 -1.9768744e-05 -389.40202 0 157400 -389.40202 -389.40202 -1.2990558e-07 -1.1392235e-07 -1.0354106e-07 -1.7225332e-07 -389.40202 0 157500 -389.40202 -389.40202 -7.0520302e-08 -6.7694386e-08 -8.1998548e-08 -6.1867974e-08 -389.40202 0 157600 -389.40202 -389.40202 -5.7072856e-09 -7.4106105e-09 -8.8577667e-09 -8.5347951e-10 -389.40202 0 157643 -389.40202 -389.40202 -1.7487848e-08 -1.7695098e-08 -2.5142877e-08 -9.6255689e-09 -389.40202 0 Loop time of 1.26034 on 1 procs for 1039 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 = -389.401743129 -389.402019732 -389.402019732 Force two-norm initial, final = 0.318229 3.8727e-11 Force max component initial, final = 0.24861 2.98804e-11 Final line search alpha, max atom move = 1 2.98804e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 83.57 Neigh | 0.010938 | 0.010938 | 0.010938 | 0.0 | 0.87 Comm | 0.052821 | 0.052821 | 0.052821 | 0.0 | 4.19 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.08 Other | | 0.1421 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157643 -389.42524 -389.42524 83.057365 76.981322 23.03588 149.15489 -389.42524 0 157700 -389.42538 -389.42538 3.7151655 1.2611847 7.0856753 2.7986366 -389.42538 0 157800 -389.42539 -389.42539 -2.1410341 1.3030397 -10.392603 2.6664609 -389.42539 0 157900 -389.4254 -389.4254 0.030688484 0.071520435 0.018089266 0.0024557502 -389.4254 0 157990 -389.4254 -389.4254 0.032131564 0.042714742 0.041557197 0.012122752 -389.4254 0 Loop time of 0.276027 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425242151 -389.425397913 -389.425397913 Force two-norm initial, final = 0.203403 0.000118992 Force max component initial, final = 0.177236 5.07624e-05 Final line search alpha, max atom move = 1 5.07624e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22892 | 0.22892 | 0.22892 | 0.0 | 82.93 Neigh | 0.0083241 | 0.0083241 | 0.0083241 | 0.0 | 3.02 Comm | 0.0090547 | 0.0090547 | 0.0090547 | 0.0 | 3.28 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.12 Other | | 0.02934 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157990 -389.44389 -389.44389 -54.530843 -34.620877 -1.0489168 -127.92274 -389.44389 0 158000 -389.44401 -389.44401 7.7685849 -14.254189 -47.251754 84.811698 -389.44401 0 158100 -389.44411 -389.44411 0.42723946 0.38098908 0.63320651 0.2675228 -389.44411 0 158200 -389.44411 -389.44411 -0.040437849 0.083635601 -0.20970207 0.0047529197 -389.44411 0 158300 -389.44411 -389.44411 -0.20662631 -0.048841107 -0.35940306 -0.21163477 -389.44411 0 158400 -389.44411 -389.44411 -0.00047316778 0.0075626001 -0.0049652783 -0.0040168251 -389.44411 0 158500 -389.44411 -389.44411 1.5989594e-05 0.0004138602 0.00034806043 -0.00071395185 -389.44411 0 158600 -389.44411 -389.44411 -1.6198785e-06 2.6962458e-05 1.381466e-05 -4.5636754e-05 -389.44411 0 158683 -389.44411 -389.44411 -7.2558211e-06 -7.2728904e-06 -7.814858e-06 -6.6797148e-06 -389.44411 0 Loop time of 0.909958 on 1 procs for 693 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443891637 -389.444108352 -389.444108352 Force two-norm initial, final = 0.160633 1.49732e-08 Force max component initial, final = 0.152028 9.28564e-09 Final line search alpha, max atom move = 1 9.28564e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76874 | 0.76874 | 0.76874 | 0.0 | 84.48 Neigh | 0.029352 | 0.029352 | 0.029352 | 0.0 | 3.23 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 1.88 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.08 Other | | 0.09394 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158683 -389.45229 -389.45229 -0.2082907 -4.9054357 -4.6730391 8.9536027 -389.45229 0 158700 -389.4523 -389.4523 0.47595808 -0.018391734 0.11092468 1.3353413 -389.4523 0 158800 -389.4523 -389.4523 0.015012625 0.026296233 0.017177117 0.0015645264 -389.4523 0 158900 -389.4523 -389.4523 0.012261626 0.0068344593 0.0015540509 0.028396367 -389.4523 0 158974 -389.4523 -389.4523 0.0017140709 0.00082027251 0.0014140824 0.0029078579 -389.4523 0 Loop time of 0.45108 on 1 procs for 291 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452290034 -389.452298371 -389.452298371 Force two-norm initial, final = 0.0173833 3.9852e-06 Force max component initial, final = 0.0106395 3.45533e-06 Final line search alpha, max atom move = 1 3.45533e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40302 | 0.40302 | 0.40302 | 0.0 | 89.34 Neigh | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.20 Comm | 0.0070527 | 0.0070527 | 0.0070527 | 0.0 | 1.56 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.07 Other | | 0.03975 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 158974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158974 -389.44496 -389.44496 -108.20391 -83.820006 -33.876178 -206.91553 -389.44496 0 159000 -389.44521 -389.44521 -6.8467358 -1.7505196 -27.453623 8.6639354 -389.44521 0 159100 -389.44526 -389.44526 5.1340409 1.5296476 6.8253071 7.047168 -389.44526 0 159200 -389.44527 -389.44527 0.14695263 0.17074234 0.41019512 -0.14007959 -389.44527 0 159300 -389.44527 -389.44527 -0.0068829173 -0.006832322 -0.006876506 -0.006939924 -389.44527 0 159400 -389.44527 -389.44527 -1.2190923e-06 3.4671336e-05 -1.6261354e-05 -2.206726e-05 -389.44527 0 159500 -389.44527 -389.44527 -1.5038676e-07 -1.53674e-07 -1.594119e-07 -1.3807438e-07 -389.44527 0 159585 -389.44527 -389.44527 -1.5527007e-08 -1.7590842e-08 -1.8755064e-08 -1.0235116e-08 -389.44527 0 Loop time of 0.965139 on 1 procs for 611 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44495601 -389.445266378 -389.445266378 Force two-norm initial, final = 0.269539 3.87254e-11 Force max component initial, final = 0.245874 2.22809e-11 Final line search alpha, max atom move = 1 2.22809e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80369 | 0.80369 | 0.80369 | 0.0 | 83.27 Neigh | 0.023082 | 0.023082 | 0.023082 | 0.0 | 2.39 Comm | 0.056751 | 0.056751 | 0.056751 | 0.0 | 5.88 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.016279 | 0.016279 | 0.016279 | 0.0 | 1.69 Other | | 0.0652 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159585 -389.41671 -389.41671 -148.75506 -153.25364 -48.981025 -244.03053 -389.41671 0 159600 -389.41691 -389.41691 -7.3730322 -12.630193 -4.4850599 -5.0038441 -389.41691 0 159700 -389.41703 -389.41703 -1.0267701 -1.0392712 -1.2750903 -0.76594878 -389.41703 0 159800 -389.41703 -389.41703 0.079789877 0.10699116 0.077493093 0.054885379 -389.41703 0 159900 -389.41703 -389.41703 0.0024489742 0.011228776 -0.12447477 0.12059292 -389.41703 0 160000 -389.41703 -389.41703 -0.00040599789 -0.0011837804 -0.0014985784 0.0014643652 -389.41703 0 160100 -389.41703 -389.41703 -5.9646414e-07 -6.0711396e-07 -6.4976115e-07 -5.325173e-07 -389.41703 0 160200 -389.41703 -389.41703 -2.2300601e-08 -2.0528698e-08 -2.4261733e-08 -2.2111371e-08 -389.41703 0 160254 -389.41703 -389.41703 8.5723973e-09 1.5399574e-08 2.708961e-09 7.6086565e-09 -389.41703 0 Loop time of 0.623574 on 1 procs for 669 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416705813 -389.417032139 -389.417032139 Force two-norm initial, final = 0.348705 2.11496e-11 Force max component initial, final = 0.289922 1.82924e-11 Final line search alpha, max atom move = 1 1.82924e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49934 | 0.49934 | 0.49934 | 0.0 | 80.08 Neigh | 0.052257 | 0.052257 | 0.052257 | 0.0 | 8.38 Comm | 0.017634 | 0.017634 | 0.017634 | 0.0 | 2.83 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.10 Other | | 0.05356 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160254 -389.35898 -389.35898 15.291756 -58.016581 -33.033502 136.92535 -389.35898 0 160300 -389.35994 -389.35994 -5.6784221 -6.8257173 4.3437835 -14.553332 -389.35994 0 160400 -389.35995 -389.35995 -0.034093184 -0.073020109 -0.041392851 0.012133407 -389.35995 0 160500 -389.35995 -389.35995 0.0033752607 -0.013445684 0.025455762 -0.0018842961 -389.35995 0 160600 -389.35995 -389.35995 -0.00084415258 -0.00060485262 -0.00098495022 -0.0009426549 -389.35995 0 160700 -389.35995 -389.35995 -2.3120569e-07 2.2015986e-07 -6.6783936e-07 -2.4593758e-07 -389.35995 0 160788 -389.35995 -389.35995 -3.0096809e-09 -8.8476494e-09 -4.0283674e-09 3.846974e-09 -389.35995 0 Loop time of 0.788492 on 1 procs for 534 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358978675 -389.359946318 -389.359946318 Force two-norm initial, final = 0.218519 1.59183e-11 Force max component initial, final = 0.16264 1.05111e-11 Final line search alpha, max atom move = 1 1.05111e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67636 | 0.67636 | 0.67636 | 0.0 | 85.78 Neigh | 0.025342 | 0.025342 | 0.025342 | 0.0 | 3.21 Comm | 0.024841 | 0.024841 | 0.024841 | 0.0 | 3.15 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.07 Other | | 0.06133 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160788 -389.27261 -389.27261 169.64377 50.869143 8.498598 449.56358 -389.27261 0 160800 -389.2757 -389.2757 17.554193 28.269808 38.713806 -14.321035 -389.2757 0 160900 -389.27615 -389.27615 -0.32646021 -0.064410197 0.01498798 -0.92995841 -389.27615 0 161000 -389.27616 -389.27616 0.67758205 1.5823615 0.46293633 -0.012551658 -389.27616 0 161100 -389.27616 -389.27616 0.84928672 0.58809293 1.1085668 0.85120046 -389.27616 0 161200 -389.27616 -389.27616 0.013000854 -0.0041079204 -0.0049594941 0.048069977 -389.27616 0 161300 -389.27616 -389.27616 0.0051317655 -0.0047819588 0.0004911889 0.019686066 -389.27616 0 161400 -389.27616 -389.27616 0.0037868746 0.0012676579 0.0095602331 0.00053273292 -389.27616 0 161500 -389.27616 -389.27616 -0.0847671 -0.086433451 -0.087723025 -0.080144825 -389.27616 0 161600 -389.27616 -389.27616 -0.00028834 -0.0003081882 -0.00028739985 -0.00026943194 -389.27616 0 161700 -389.27616 -389.27616 -4.742337e-06 -3.7160211e-06 -5.0069779e-06 -5.5040121e-06 -389.27616 0 161800 -389.27616 -389.27616 -6.9053873e-09 -1.1761888e-08 -2.4487698e-08 1.5533424e-08 -389.27616 0 161900 -389.27616 -389.27616 2.3871695e-08 5.4614638e-08 -1.9842537e-08 3.6842983e-08 -389.27616 0 162000 -389.27616 -389.27616 1.1139098e-08 9.5162162e-09 1.6131823e-08 7.7692554e-09 -389.27616 0 162100 -389.27616 -389.27616 -6.4595747e-09 -7.2970735e-09 -5.7694599e-09 -6.3121908e-09 -389.27616 0 162138 -389.27616 -389.27616 1.2377077e-09 6.3505927e-09 -1.5706497e-09 -1.06682e-09 -389.27616 0 Loop time of 1.26523 on 1 procs for 1350 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272610828 -389.276161744 -389.276161744 Force two-norm initial, final = 0.581201 9.33025e-12 Force max component initial, final = 0.53401 7.54671e-12 Final line search alpha, max atom move = 1 7.54671e-12 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 84.40 Neigh | 0.034311 | 0.034311 | 0.034311 | 0.0 | 2.71 Comm | 0.049351 | 0.049351 | 0.049351 | 0.0 | 3.90 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.02 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.11 Other | | 0.112 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162138 -389.16819 -389.16819 314.28599 179.51644 67.289861 696.05165 -389.16819 0 162200 -389.17488 -389.17488 25.332106 30.354109 37.543277 8.0989321 -389.17488 0 162300 -389.17505 -389.17505 -0.030531535 -0.088564862 -0.51779173 0.51476198 -389.17505 0 162400 -389.17505 -389.17505 -0.53106105 -1.004132 -0.34454509 -0.24450609 -389.17505 0 162500 -389.17505 -389.17505 -0.0057181105 0.087784929 -0.16179051 0.056851253 -389.17505 0 162600 -389.17505 -389.17505 -0.016069786 -0.032440414 -0.024693971 0.0089250267 -389.17505 0 162700 -389.17505 -389.17505 -3.452103e-05 0.00053643967 0.00048026358 -0.0011202663 -389.17505 0 162800 -389.17505 -389.17505 6.1669924e-05 1.3185087e-05 0.00053136392 -0.00035953923 -389.17505 0 162900 -389.17505 -389.17505 -3.169068e-06 4.1848998e-06 1.4758213e-05 -2.8450317e-05 -389.17505 0 162936 -389.17505 -389.17505 -1.2528514e-05 4.4635542e-05 0.0001018625 -0.00018408358 -389.17505 0 Loop time of 0.798826 on 1 procs for 798 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168185282 -389.175054092 -389.175054092 Force two-norm initial, final = 0.907923 2.56803e-07 Force max component initial, final = 0.827004 2.18699e-07 Final line search alpha, max atom move = 1 2.18699e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63572 | 0.63572 | 0.63572 | 0.0 | 79.58 Neigh | 0.057935 | 0.057935 | 0.057935 | 0.0 | 7.25 Comm | 0.022358 | 0.022358 | 0.022358 | 0.0 | 2.80 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.10 Other | | 0.08187 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 108 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162936 -389.05736 -389.05736 350.5457 166.6481 74.634827 810.35417 -389.05736 0 163000 -389.0659 -389.0659 -15.222565 60.344831 -89.972914 -16.039613 -389.0659 0 163100 -389.0661 -389.0661 5.4723242 4.3939697 5.3492963 6.6737066 -389.0661 0 163200 -389.0661 -389.0661 0.18841997 0.26672903 0.23167394 0.066856922 -389.0661 0 163300 -389.0661 -389.0661 -0.23913653 -0.27737558 -0.31384985 -0.12618414 -389.0661 0 163400 -389.0661 -389.0661 -0.0011837266 -0.0011033006 -0.00062385064 -0.0018240286 -389.0661 0 163458 -389.0661 -389.0661 -3.6769398e-06 3.7450212e-06 1.7349373e-05 -3.2125213e-05 -389.0661 0 Loop time of 0.842434 on 1 procs for 522 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057361462 -389.066101742 -389.066101742 Force two-norm initial, final = 1.03905 7.32361e-08 Force max component initial, final = 0.963276 3.81815e-08 Final line search alpha, max atom move = 1 3.81815e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61072 | 0.61072 | 0.61072 | 0.0 | 72.49 Neigh | 0.077073 | 0.077073 | 0.077073 | 0.0 | 9.15 Comm | 0.030719 | 0.030719 | 0.030719 | 0.0 | 3.65 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.06 Other | | 0.1233 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14347 ave 14347 max 14347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14347 Ave neighs/atom = 123.681 Neighbor list builds = 99 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163458 -388.94492 -388.94492 401.83226 238.05997 113.16131 854.2755 -388.94492 0 163500 -388.95371 -388.95371 -9.6580788 -14.276622 -12.268045 -2.4295694 -388.95371 0 163600 -388.95398 -388.95398 -0.14210279 -0.15757953 0.081851681 -0.35058052 -388.95398 0 163700 -388.95399 -388.95399 -0.91072092 -1.4065566 -0.54432217 -0.781284 -388.95399 0 163800 -388.95399 -388.95399 -0.36349608 -0.92849715 -0.39084967 0.22885857 -388.95399 0 163900 -388.95399 -388.95399 -0.18804105 -0.16069323 -0.18190452 -0.22152541 -388.95399 0 164000 -388.95399 -388.95399 -0.076288345 -0.013811183 -0.10716381 -0.10789005 -388.95399 0 164100 -388.95399 -388.95399 -0.10368705 -0.16552578 -0.04017279 -0.10536259 -388.95399 0 164200 -388.95399 -388.95399 -0.0035949237 0.017045343 -0.0028459144 -0.0249842 -388.95399 0 164213 -388.95399 -388.95399 -0.034064372 -0.047965486 -0.041682205 -0.012545425 -388.95399 0 Loop time of 0.805783 on 1 procs for 755 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.94491917 -388.953987426 -388.953987426 Force two-norm initial, final = 1.11566 9.46866e-05 Force max component initial, final = 1.01609 5.70885e-05 Final line search alpha, max atom move = 1 5.70885e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61949 | 0.61949 | 0.61949 | 0.0 | 76.88 Neigh | 0.047275 | 0.047275 | 0.047275 | 0.0 | 5.87 Comm | 0.039377 | 0.039377 | 0.039377 | 0.0 | 4.89 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.08 Other | | 0.09881 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164213 -388.83679 -388.83679 505.6873 399.11531 195.04714 922.89946 -388.83679 0 164300 -388.84804 -388.84804 -3.5438505 -0.75438285 -7.0441562 -2.8330124 -388.84804 0 164400 -388.84814 -388.84814 -1.0315022 -1.8016607 -0.47566914 -0.8171767 -388.84814 0 164500 -388.84814 -388.84814 -0.61030105 -0.78152934 -1.2448231 0.19544928 -388.84814 0 164600 -388.84814 -388.84814 -1.4712051 -1.4861713 -0.71382125 -2.2136228 -388.84814 0 164700 -388.84814 -388.84814 0.01382196 -0.0062192136 0.11023358 -0.062548489 -388.84814 0 164800 -388.84814 -388.84814 0.025012911 0.075557633 -0.0061880633 0.0056691615 -388.84814 0 164900 -388.84814 -388.84814 0.18491222 0.23703638 0.16425455 0.15344572 -388.84814 0 165000 -388.84814 -388.84814 6.6010463e-06 -0.0048549078 0.0029788853 0.0018958257 -388.84814 0 165050 -388.84814 -388.84814 0.0027136461 0.0028917916 0.0030984917 0.0021506549 -388.84814 0 Loop time of 1.12387 on 1 procs for 837 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.836787131 -388.848142941 -388.848142941 Force two-norm initial, final = 1.26979 5.66813e-06 Force max component initial, final = 1.09835 3.69009e-06 Final line search alpha, max atom move = 1 3.69009e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95968 | 0.95968 | 0.95968 | 0.0 | 85.39 Neigh | 0.017466 | 0.017466 | 0.017466 | 0.0 | 1.55 Comm | 0.036842 | 0.036842 | 0.036842 | 0.0 | 3.28 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.07 Other | | 0.1089 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 51 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165050 -388.74427 -388.74427 453.28299 310.55272 180.58373 868.71251 -388.74427 0 165100 -388.75527 -388.75527 -142.9545 -192.55417 -251.17818 14.868861 -388.75527 0 165200 -388.75594 -388.75594 -0.14404593 -0.18749017 -0.78078363 0.536136 -388.75594 0 165300 -388.75596 -388.75596 -0.24295539 -0.27767778 -0.25102771 -0.20016067 -388.75596 0 165400 -388.75596 -388.75596 -0.12737073 -0.1589363 -0.24510142 0.021925515 -388.75596 0 165500 -388.75596 -388.75596 -0.0059492864 -0.0066589258 -0.0065055712 -0.0046833624 -388.75596 0 165600 -388.75596 -388.75596 6.1282143e-05 0.0005491042 -1.8724264e-05 -0.00034653351 -388.75596 0 165700 -388.75596 -388.75596 5.1200901e-06 -4.7394057e-05 -0.00040248997 0.0004652443 -388.75596 0 165800 -388.75596 -388.75596 3.0418831e-05 3.1924119e-05 3.0185034e-05 2.914734e-05 -388.75596 0 165900 -388.75596 -388.75596 8.0359197e-09 -1.2400479e-08 1.8540618e-08 1.796762e-08 -388.75596 0 165919 -388.75596 -388.75596 4.968499e-09 7.3077224e-09 6.0843474e-09 1.5134272e-09 -388.75596 0 Loop time of 0.915369 on 1 procs for 869 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.744272949 -388.755959761 -388.755959761 Force two-norm initial, final = 1.16532 1.36891e-11 Force max component initial, final = 1.03469 8.71249e-12 Final line search alpha, max atom move = 1 8.71249e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70203 | 0.70203 | 0.70203 | 0.0 | 76.69 Neigh | 0.053154 | 0.053154 | 0.053154 | 0.0 | 5.81 Comm | 0.055769 | 0.055769 | 0.055769 | 0.0 | 6.09 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.08 Other | | 0.1035 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165919 -388.67215 -388.67215 427.78431 359.92607 171.30029 752.12655 -388.67215 0 166000 -388.68376 -388.68376 93.250603 221.02609 -16.030442 74.756163 -388.68376 0 166100 -388.68433 -388.68433 12.289189 14.047003 12.329767 10.490796 -388.68433 0 166200 -388.68436 -388.68436 5.4808077 9.4297225 4.7547941 2.2579065 -388.68436 0 166300 -388.68436 -388.68436 -1.2682513 -1.2377925 -1.4125085 -1.1544528 -388.68436 0 166400 -388.68437 -388.68437 -0.27364814 -0.26584833 -0.30504678 -0.2500493 -388.68437 0 166500 -388.68437 -388.68437 -0.14945623 -0.40655345 0.083328822 -0.12514407 -388.68437 0 166600 -388.68437 -388.68437 -0.1864888 -0.29904331 -0.070446892 -0.18997621 -388.68437 0 166700 -388.68437 -388.68437 -0.054987412 -0.028357002 -0.25807448 0.12146925 -388.68437 0 166800 -388.68437 -388.68437 0.010293552 -0.0003904999 0.0016872113 0.029583943 -388.68437 0 166900 -388.68437 -388.68437 0.05762256 0.064213003 0.073458588 0.035196089 -388.68437 0 167000 -388.68437 -388.68437 0.0090184502 0.041281206 0.064915365 -0.079141221 -388.68437 0 167100 -388.68437 -388.68437 -0.00019184434 -0.0005151543 -0.00069811963 0.00063774093 -388.68437 0 167200 -388.68437 -388.68437 -4.2426869e-07 2.9243303e-07 -1.7108327e-06 1.4559359e-07 -388.68437 0 167248 -388.68437 -388.68437 5.2526579e-09 -2.2085528e-08 7.7938498e-09 3.0049652e-08 -388.68437 0 Loop time of 1.13843 on 1 procs for 1329 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.672154091 -388.684365561 -388.684365561 Force two-norm initial, final = 1.0529 1.23349e-10 Force max component initial, final = 0.896657 3.58187e-11 Final line search alpha, max atom move = 1 3.58187e-11 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84838 | 0.84838 | 0.84838 | 0.0 | 74.52 Neigh | 0.14154 | 0.14154 | 0.14154 | 0.0 | 12.43 Comm | 0.036056 | 0.036056 | 0.036056 | 0.0 | 3.17 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.10 Other | | 0.111 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 289 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167248 -388.62615 -388.62615 311.6373 334.92152 95.517273 504.47312 -388.62615 0 167300 -388.63642 -388.63642 -34.202704 -53.015284 -69.847153 20.254325 -388.63642 0 167400 -388.63791 -388.63791 -6.4840643 -11.927827 -6.9115236 -0.61284186 -388.63791 0 167500 -388.63799 -388.63799 -0.034084741 0.15199315 -0.28374896 0.029501589 -388.63799 0 167600 -388.638 -388.638 -0.13515017 0.093520606 -0.4528031 -0.046168006 -388.638 0 167700 -388.638 -388.638 0.36436276 0.34235927 0.46201717 0.28871183 -388.638 0 167800 -388.638 -388.638 0.035199532 0.027710718 0.064545304 0.013342576 -388.638 0 167900 -388.638 -388.638 0.031188466 0.055731882 -0.0110091 0.048842618 -388.638 0 168000 -388.638 -388.638 0.00013185641 -0.00071410083 0.00091453453 0.00019513551 -388.638 0 168100 -388.638 -388.638 1.231521e-06 -5.3219267e-07 6.3279873e-06 -2.1012315e-06 -388.638 0 168200 -388.638 -388.638 6.7124472e-08 2.3977555e-07 -3.455566e-07 3.0715446e-07 -388.638 0 168300 -388.638 -388.638 6.9169124e-10 -1.8809574e-09 -6.0400408e-09 9.9960719e-09 -388.638 0 168400 -388.638 -388.638 1.4411003e-08 1.0554554e-08 1.5357879e-08 1.7320577e-08 -388.638 0 168428 -388.638 -388.638 1.2387434e-08 1.1006967e-08 9.7232338e-09 1.6432103e-08 -388.638 0 Loop time of 1.03725 on 1 procs for 1180 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 = -388.62615303 -388.637999969 -388.637999969 Force two-norm initial, final = 0.761674 3.76655e-11 Force max component initial, final = 0.602122 1.96067e-11 Final line search alpha, max atom move = 1 1.96067e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80238 | 0.80238 | 0.80238 | 0.0 | 77.36 Neigh | 0.091379 | 0.091379 | 0.091379 | 0.0 | 8.81 Comm | 0.028983 | 0.028983 | 0.028983 | 0.0 | 2.79 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.10 Other | | 0.1132 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168428 -388.60245 -388.60245 304.02136 331.86903 87.77066 492.42438 -388.60245 0 168500 -388.61086 -388.61086 22.831189 24.954357 8.5294562 35.009754 -388.61086 0 168600 -388.61276 -388.61276 -0.22358281 0.84689536 0.18380681 -1.7014506 -388.61276 0 168700 -388.61278 -388.61278 -2.2056819 -3.1938067 -0.93300591 -2.4902331 -388.61278 0 168800 -388.61278 -388.61278 -0.18537231 -0.19903477 0.12960699 -0.48668914 -388.61278 0 168900 -388.61278 -388.61278 -1.0182111 -0.97970952 -1.2119781 -0.86294558 -388.61278 0 169000 -388.61278 -388.61278 9.0579694e-05 9.6233958e-05 0.0001984795 -2.2974378e-05 -388.61278 0 169100 -388.61278 -388.61278 3.589258e-06 2.3000482e-05 -7.8070697e-06 -4.425638e-06 -388.61278 0 169200 -388.61278 -388.61278 2.9144991e-07 1.826308e-06 -2.417919e-08 -9.2777912e-07 -388.61278 0 169300 -388.61278 -388.61278 -2.527798e-08 4.346107e-08 -3.6216385e-08 -8.3078625e-08 -388.61278 0 169400 -388.61278 -388.61278 2.0809532e-09 1.258259e-09 2.9978767e-09 1.9867238e-09 -388.61278 0 169440 -388.61278 -388.61278 1.2671718e-08 1.0613202e-08 1.6242007e-08 1.1159944e-08 -388.61278 0 Loop time of 0.888327 on 1 procs for 1012 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.602447225 -388.612782972 -388.612782972 Force two-norm initial, final = 0.739233 2.69636e-11 Force max component initial, final = 0.588478 1.9456e-11 Final line search alpha, max atom move = 1 1.9456e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72086 | 0.72086 | 0.72086 | 0.0 | 81.15 Neigh | 0.058443 | 0.058443 | 0.058443 | 0.0 | 6.58 Comm | 0.037713 | 0.037713 | 0.037713 | 0.0 | 4.25 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.10 Other | | 0.07018 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 169 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169440 -388.60881 -388.60881 403.66945 510.73754 129.73225 570.53855 -388.60881 0 169500 -388.62253 -388.62253 4.4766559 -3.7276106 -15.117937 32.275515 -388.62253 0 169600 -388.62444 -388.62444 -9.910584 -2.773093 -14.767614 -12.191045 -388.62444 0 169700 -388.6245 -388.6245 -2.2793782 -1.5088772 -4.40457 -0.92468732 -388.6245 0 169800 -388.6245 -388.6245 -0.52678025 -0.55500352 0.17592606 -1.2012633 -388.6245 0 169900 -388.62451 -388.62451 -1.5293644 -1.9424986 -1.2026269 -1.4429677 -388.62451 0 170000 -388.62451 -388.62451 -0.092751955 -0.18248819 -0.31224005 0.21647237 -388.62451 0 170100 -388.62451 -388.62451 -7.0539405e-05 0.0081505761 -0.0022949279 -0.0060672664 -388.62451 0 170200 -388.62451 -388.62451 0.00020716408 0.00049306928 0.00027467482 -0.00014625186 -388.62451 0 170201 -388.62451 -388.62451 -0.00020118146 -2.9311686e-05 -0.00016972817 -0.00040450451 -388.62451 0 Loop time of 0.700637 on 1 procs for 761 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 = -388.608812088 -388.624510658 -388.624510658 Force two-norm initial, final = 0.943736 5.30242e-07 Force max component initial, final = 0.683147 4.84429e-07 Final line search alpha, max atom move = 1 4.84429e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51731 | 0.51731 | 0.51731 | 0.0 | 73.83 Neigh | 0.11074 | 0.11074 | 0.11074 | 0.0 | 15.81 Comm | 0.020282 | 0.020282 | 0.020282 | 0.0 | 2.89 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.10 Other | | 0.05147 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 178 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170201 -388.63986 -388.63986 203.96419 201.20835 133.21166 277.47255 -388.63986 0 170300 -388.64145 -388.64145 8.940714 9.1166657 -13.131571 30.837047 -388.64145 0 170400 -388.64148 -388.64148 1.0216589 0.15968497 2.5542561 0.35103559 -388.64148 0 170500 -388.64148 -388.64148 0.50280559 -0.10414554 0.74290713 0.86965519 -388.64148 0 170600 -388.64148 -388.64148 -0.68510947 -0.47862648 -0.51644713 -1.0602548 -388.64148 0 170700 -388.64148 -388.64148 -0.17223084 -0.28664034 0.088155384 -0.31820756 -388.64148 0 170800 -388.64148 -388.64148 -0.10077018 -0.22459156 -0.12173418 0.04401521 -388.64148 0 170900 -388.64148 -388.64148 -0.11582772 -0.15016332 -0.17558518 -0.02173465 -388.64148 0 170971 -388.64148 -388.64148 0.046443734 0.048652093 0.04544648 0.045232628 -388.64148 0 Loop time of 1.07506 on 1 procs for 770 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639860338 -388.641483791 -388.641483791 Force two-norm initial, final = 0.447812 9.68293e-05 Force max component initial, final = 0.332855 5.8386e-05 Final line search alpha, max atom move = 1 5.8386e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8745 | 0.8745 | 0.8745 | 0.0 | 81.34 Neigh | 0.060575 | 0.060575 | 0.060575 | 0.0 | 5.63 Comm | 0.035785 | 0.035785 | 0.035785 | 0.0 | 3.33 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.07 Other | | 0.1033 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170971 -388.6504 -388.6504 75.408893 90.571405 23.548384 112.10689 -388.6504 0 171000 -388.65059 -388.65059 0.80589659 3.4688281 -4.6499979 3.5988595 -388.65059 0 171100 -388.65064 -388.65064 4.2599745 5.2043217 4.770413 2.8051887 -388.65064 0 171200 -388.65064 -388.65064 0.077327058 0.012712279 0.060266101 0.15900279 -388.65064 0 171300 -388.65064 -388.65064 0.01315929 0.013749476 0.01263404 0.013094355 -388.65064 0 171381 -388.65064 -388.65064 -0.00056026913 -0.00041236588 -0.00078681483 -0.00048162668 -388.65064 0 Loop time of 0.585013 on 1 procs for 410 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.650397167 -388.650637997 -388.650637997 Force two-norm initial, final = 0.177891 1.21448e-06 Force max component initial, final = 0.134553 9.44553e-07 Final line search alpha, max atom move = 1 9.44553e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50094 | 0.50094 | 0.50094 | 0.0 | 85.63 Neigh | 0.013412 | 0.013412 | 0.013412 | 0.0 | 2.29 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 4.40 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.06 Other | | 0.04448 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171381 -388.64898 -388.64898 -13.137914 -16.036572 -4.0924952 -19.284674 -388.64898 0 171400 -388.64898 -388.64898 6.5945595 9.3216902 4.2825426 6.1794457 -388.64898 0 171500 -388.64899 -388.64899 0.0022856187 0.0010075891 -0.0023252345 0.0081745014 -388.64899 0 171600 -388.64899 -388.64899 0.00036269627 0.00014010461 0.00072768831 0.00022029589 -388.64899 0 171700 -388.64899 -388.64899 0.0010136577 0.0011608132 0.001241593 0.00063856708 -388.64899 0 171766 -388.64899 -388.64899 -1.2432607e-06 -5.9513953e-06 -5.7802689e-06 8.0018822e-06 -388.64899 0 Loop time of 0.503065 on 1 procs for 385 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648978572 -388.648985785 -388.648985785 Force two-norm initial, final = 0.0309461 3.56072e-08 Force max component initial, final = 0.0231503 9.60577e-09 Final line search alpha, max atom move = 1 9.60577e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42861 | 0.42861 | 0.42861 | 0.0 | 85.20 Neigh | 0.016317 | 0.016317 | 0.016317 | 0.0 | 3.24 Comm | 0.0078006 | 0.0078006 | 0.0078006 | 0.0 | 1.55 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.07 Other | | 0.04993 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 171766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171766 -388.63668 -388.63668 -93.073106 -113.66359 -28.089612 -137.46612 -388.63668 0 171800 -388.63701 -388.63701 -7.7100573 -12.368282 0.27582953 -11.037719 -388.63701 0 171900 -388.63706 -388.63706 -7.7517027 -3.5820686 -8.0366654 -11.636374 -388.63706 0 172000 -388.63707 -388.63707 -1.403485 -1.1403917 -2.6483551 -0.42170814 -388.63707 0 172100 -388.63707 -388.63707 -1.9476156 -1.5224557 -1.5561023 -2.7642887 -388.63707 0 172200 -388.63707 -388.63707 -0.036216267 -0.05005307 -0.036618674 -0.021977056 -388.63707 0 172300 -388.63707 -388.63707 -0.00019190654 -0.00049567414 -0.0012988599 0.0012188144 -388.63707 0 172400 -388.63707 -388.63707 -0.0002193665 2.8694775e-05 -0.00081553536 0.00012874107 -388.63707 0 172500 -388.63707 -388.63707 -8.1883269e-08 -6.9675522e-07 1.1883651e-06 -7.372597e-07 -388.63707 0 172539 -388.63707 -388.63707 -5.2440393e-08 -6.9569986e-07 4.0024227e-07 1.3813641e-07 -388.63707 0 Loop time of 1.05805 on 1 procs for 773 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636675749 -388.637070913 -388.637070913 Force two-norm initial, final = 0.219903 1.03872e-09 Force max component initial, final = 0.165015 8.3499e-10 Final line search alpha, max atom move = 1 8.3499e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86277 | 0.86277 | 0.86277 | 0.0 | 81.54 Neigh | 0.016657 | 0.016657 | 0.016657 | 0.0 | 1.57 Comm | 0.061089 | 0.061089 | 0.061089 | 0.0 | 5.77 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.08 Other | | 0.1166 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172539 -388.61696 -388.61696 -213.46617 -218.59425 -131.33072 -290.47355 -388.61696 0 172600 -388.61892 -388.61892 0.89207791 6.4988259 -4.773472 0.95087991 -388.61892 0 172700 -388.61907 -388.61907 4.2457057 7.6736463 3.299412 1.7640589 -388.61907 0 172800 -388.61907 -388.61907 0.35024233 -1.1112209 0.2603562 1.9015917 -388.61907 0 172900 -388.61907 -388.61907 -0.067630844 -0.046280396 -0.026342185 -0.13026995 -388.61907 0 173000 -388.61907 -388.61907 0.015139954 0.037176044 -0.013100866 0.021344684 -388.61907 0 173100 -388.61907 -388.61907 -0.00037515649 -0.00022883377 -0.00051425859 -0.00038237712 -388.61907 0 173200 -388.61907 -388.61907 5.169843e-06 1.7371413e-05 6.3700697e-06 -8.2319533e-06 -388.61907 0 173300 -388.61907 -388.61907 -1.4885212e-06 5.5752401e-06 -4.5310499e-06 -5.5097537e-06 -388.61907 0 173400 -388.61907 -388.61907 -9.6662361e-08 -1.0779431e-07 -1.0331832e-07 -7.8874449e-08 -388.61907 0 173500 -388.61907 -388.61907 -5.3887853e-09 -6.9422073e-09 -4.1082796e-09 -5.1158691e-09 -388.61907 0 173523 -388.61907 -388.61907 4.2530184e-09 3.4278313e-09 1.2111464e-08 -2.7802398e-09 -388.61907 0 Loop time of 0.93015 on 1 procs for 984 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 = -388.616956496 -388.619070353 -388.619070353 Force two-norm initial, final = 0.470649 1.66952e-11 Force max component initial, final = 0.348599 1.45266e-11 Final line search alpha, max atom move = 1 1.45266e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75762 | 0.75762 | 0.75762 | 0.0 | 81.45 Neigh | 0.030069 | 0.030069 | 0.030069 | 0.0 | 3.23 Comm | 0.043773 | 0.043773 | 0.043773 | 0.0 | 4.71 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.11 Other | | 0.09743 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173523 -388.60058 -388.60058 -398.46176 -526.47088 -158.7135 -510.20091 -388.60058 0 173600 -388.61581 -388.61581 -12.595044 -23.72734 -3.0486649 -11.009127 -388.61581 0 173700 -388.61747 -388.61747 -6.8759614 -3.0416108 -24.617428 7.0311548 -388.61747 0 173800 -388.61757 -388.61757 2.1124991 4.0975329 0.574153 1.6658113 -388.61757 0 173900 -388.61757 -388.61757 -0.41000789 0.43188135 -1.2747678 -0.38713723 -388.61757 0 174000 -388.61757 -388.61757 -0.15732446 -0.21823645 -0.16692855 -0.08680838 -388.61757 0 174100 -388.61757 -388.61757 -0.24790871 -0.16754642 0.0016003477 -0.57778006 -388.61757 0 174200 -388.61757 -388.61757 -0.26223445 0.02866374 -0.59515455 -0.22021253 -388.61757 0 174300 -388.61757 -388.61757 -0.014449997 -0.016300733 -0.011432652 -0.015616607 -388.61757 0 174400 -388.61757 -388.61757 0.0085754829 0.010163284 -0.012625222 0.028188386 -388.61757 0 174500 -388.61757 -388.61757 0.0010770198 0.00091168433 0.0022112304 0.00010814472 -388.61757 0 174600 -388.61757 -388.61757 -6.201792e-06 0.00011053321 3.9250193e-05 -0.00016838878 -388.61757 0 174700 -388.61757 -388.61757 -1.0393372e-08 -3.4982083e-08 -1.7223956e-07 1.7604152e-07 -388.61757 0 174800 -388.61757 -388.61757 3.9484535e-08 3.1865089e-08 5.9645702e-08 2.6942813e-08 -388.61757 0 174854 -388.61757 -388.61757 -6.0360752e-10 4.0036142e-09 7.0137595e-09 -1.2828196e-08 -388.61757 0 Loop time of 1.25798 on 1 procs for 1331 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600583282 -388.61757302 -388.61757302 Force two-norm initial, final = 0.910918 2.53192e-11 Force max component initial, final = 0.631411 1.5386e-11 Final line search alpha, max atom move = 1 1.5386e-11 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0581 | 1.0581 | 1.0581 | 0.0 | 84.11 Neigh | 0.032012 | 0.032012 | 0.032012 | 0.0 | 2.54 Comm | 0.046901 | 0.046901 | 0.046901 | 0.0 | 3.73 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.11 Other | | 0.1194 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14168 Ave neighs/atom = 122.138 Neighbor list builds = 89 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174854 -388.63577 -388.63577 -382.08121 -374.17368 -114.63106 -657.43889 -388.63577 0 174900 -388.64783 -388.64783 78.786796 120.62841 138.021 -22.289026 -388.64783 0 175000 -388.64998 -388.64998 -0.33833568 -0.068702727 -1.2927739 0.34646961 -388.64998 0 175100 -388.64999 -388.64999 3.0443334 4.082762 3.6434601 1.406778 -388.64999 0 175200 -388.64999 -388.64999 -0.36859696 -1.1574448 1.4734803 -1.4218264 -388.64999 0 175300 -388.64999 -388.64999 -0.0011380158 -0.0015770591 -0.0037528658 0.0019158775 -388.64999 0 175390 -388.64999 -388.64999 -0.0035901532 -0.0061121378 0.0043607388 -0.0090190607 -388.64999 0 Loop time of 0.762298 on 1 procs for 536 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 = -388.635766078 -388.649993077 -388.649993077 Force two-norm initial, final = 0.933682 1.42436e-05 Force max component initial, final = 0.786489 1.07924e-05 Final line search alpha, max atom move = 1 1.07924e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61582 | 0.61582 | 0.61582 | 0.0 | 80.78 Neigh | 0.055714 | 0.055714 | 0.055714 | 0.0 | 7.31 Comm | 0.01515 | 0.01515 | 0.01515 | 0.0 | 1.99 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.07 Other | | 0.07497 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 99 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175390 -388.69251 -388.69251 -390.92822 -350.71858 -106.57978 -715.4863 -388.69251 0 175400 -388.70021 -388.70021 -28.162605 242.30832 -451.23885 124.44271 -388.70021 0 175500 -388.70474 -388.70474 -8.5919156 -29.257147 17.76854 -14.28714 -388.70474 0 175600 -388.70496 -388.70496 -0.28626247 -0.25789905 -0.27867794 -0.32221042 -388.70496 0 175700 -388.70496 -388.70496 -0.41473525 -1.7179548 -0.25489413 0.72864314 -388.70496 0 175800 -388.70497 -388.70497 0.15029154 0.03907932 0.30095142 0.11084388 -388.70497 0 175900 -388.70497 -388.70497 0.07198321 0.15961603 0.0042939412 0.052039661 -388.70497 0 176000 -388.70497 -388.70497 0.029833464 0.032174384 0.022954835 0.034371174 -388.70497 0 176017 -388.70497 -388.70497 -0.039596736 -0.059246726 -0.023836036 -0.035707445 -388.70497 0 Loop time of 0.991747 on 1 procs for 627 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692514435 -388.704966483 -388.704966483 Force two-norm initial, final = 0.985051 8.85557e-05 Force max component initial, final = 0.854749 7.0693e-05 Final line search alpha, max atom move = 1 7.0693e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73906 | 0.73906 | 0.73906 | 0.0 | 74.52 Neigh | 0.085211 | 0.085211 | 0.085211 | 0.0 | 8.59 Comm | 0.069355 | 0.069355 | 0.069355 | 0.0 | 6.99 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.07 Other | | 0.0973 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 97 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176017 -388.77232 -388.77232 -331.89827 -326.25363 -125.33654 -544.10462 -388.77232 0 176100 -388.78267 -388.78267 2.0066713 -4.9004104 9.4248428 1.4955816 -388.78267 0 176200 -388.78296 -388.78296 -2.1710928 -1.1528901 -3.7611913 -1.5991969 -388.78296 0 176300 -388.78298 -388.78298 -4.0109046 -1.9127571 -5.0599254 -5.0600314 -388.78298 0 176400 -388.78299 -388.78299 0.94614343 -0.28753181 1.8609631 1.264999 -388.78299 0 176500 -388.78299 -388.78299 0.92634076 0.73378293 0.78786699 1.2573723 -388.78299 0 176600 -388.78299 -388.78299 0.07082258 -0.067681168 0.04457227 0.23557664 -388.78299 0 176700 -388.78299 -388.78299 0.11752829 0.19486169 0.035077272 0.12264591 -388.78299 0 176800 -388.78299 -388.78299 0.67302417 0.65983312 0.54600754 0.81323186 -388.78299 0 176900 -388.78299 -388.78299 -0.00056452816 -0.011062506 -0.0072665044 0.016635426 -388.78299 0 177000 -388.78299 -388.78299 -0.00023138839 -0.00024995189 -0.00024217101 -0.00020204227 -388.78299 0 177100 -388.78299 -388.78299 9.4628178e-06 1.0056965e-05 6.0929566e-06 1.2238532e-05 -388.78299 0 177200 -388.78299 -388.78299 9.235117e-07 8.1411715e-07 1.0181057e-06 9.3831229e-07 -388.78299 0 177252 -388.78299 -388.78299 -5.3362805e-10 3.8793059e-09 5.5967086e-09 -1.1076899e-08 -388.78299 0 Loop time of 1.04891 on 1 procs for 1235 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772315878 -388.782985649 -388.782985649 Force two-norm initial, final = 0.804793 1.63654e-11 Force max component initial, final = 0.649238 1.32173e-11 Final line search alpha, max atom move = 1 1.32173e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86296 | 0.86296 | 0.86296 | 0.0 | 82.27 Neigh | 0.062993 | 0.062993 | 0.062993 | 0.0 | 6.01 Comm | 0.030125 | 0.030125 | 0.030125 | 0.0 | 2.87 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.11 Other | | 0.09145 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177252 -388.86874 -388.86874 -337.42895 -257.51954 -191.08943 -563.67789 -388.86874 0 177300 -388.87811 -388.87811 -87.625111 -111.87523 -94.115718 -56.884381 -388.87811 0 177400 -388.87887 -388.87887 -1.7838281 -9.8104998 -2.1657697 6.6247853 -388.87887 0 177500 -388.8789 -388.8789 2.9465443 2.4919988 3.0989934 3.2486408 -388.8789 0 177600 -388.8789 -388.8789 -0.31318992 -0.1550656 -0.34120847 -0.44329568 -388.8789 0 177700 -388.8789 -388.8789 -0.08894501 -0.45869537 0.12105538 0.070804959 -388.8789 0 177800 -388.8789 -388.8789 -0.029809794 0.0069943512 -0.034190352 -0.062233383 -388.8789 0 177890 -388.8789 -388.8789 -0.033868428 -0.025265583 -0.03269282 -0.04364688 -388.8789 0 Loop time of 0.532742 on 1 procs for 638 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.868741769 -388.878898106 -388.878898106 Force two-norm initial, final = 0.814954 7.53235e-05 Force max component initial, final = 0.671898 5.20273e-05 Final line search alpha, max atom move = 1 5.20273e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4074 | 0.4074 | 0.4074 | 0.0 | 76.47 Neigh | 0.058237 | 0.058237 | 0.058237 | 0.0 | 10.93 Comm | 0.018278 | 0.018278 | 0.018278 | 0.0 | 3.43 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.15 Other | | 0.04789 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 149 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177890 -388.98344 -388.98344 -499.56764 -372.16199 -197.99087 -928.55007 -388.98344 0 177900 -388.99337 -388.99337 -1074.6236 -940.22741 -1216.5009 -1067.1424 -388.99337 0 178000 -388.99964 -388.99964 20.166959 18.741503 10.398052 31.361322 -388.99964 0 178100 -388.99972 -388.99972 12.065605 0.98680149 21.011117 14.198897 -388.99972 0 178200 -388.99973 -388.99973 1.287214 2.2560177 1.2793094 0.32631504 -388.99973 0 178300 -388.99973 -388.99973 0.30745335 -0.29665735 0.36281586 0.85620153 -388.99973 0 178400 -388.99973 -388.99973 -0.032490141 -0.23709245 -0.062988811 0.20261084 -388.99973 0 178500 -388.99973 -388.99973 -0.002986204 -0.0064043183 -0.052944878 0.050390585 -388.99973 0 178600 -388.99973 -388.99973 0.0017768082 -0.00043793446 0.0018926481 0.0038757109 -388.99973 0 178700 -388.99973 -388.99973 -1.0031106e-07 -2.5155715e-07 9.2658515e-08 -1.4203453e-07 -388.99973 0 178800 -388.99973 -388.99973 3.0108049e-09 8.0254066e-10 -1.1840273e-08 2.0070147e-08 -388.99973 0 178900 -388.99973 -388.99973 5.793587e-09 1.5819918e-08 -1.316623e-09 2.8774657e-09 -388.99973 0 179000 -388.99973 -388.99973 -2.4405807e-09 -4.2974133e-09 -1.2958776e-09 -1.7284513e-09 -388.99973 0 179079 -388.99973 -388.99973 -1.3550093e-09 -1.7225094e-09 -1.5353018e-09 -8.0721655e-10 -388.99973 0 Loop time of 1.59417 on 1 procs for 1189 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983436929 -388.999731177 -388.999731177 Force two-norm initial, final = 1.25452 3.43952e-12 Force max component initial, final = 1.10572 2.04858e-12 Final line search alpha, max atom move = 1 2.04858e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3108 | 1.3108 | 1.3108 | 0.0 | 82.22 Neigh | 0.096784 | 0.096784 | 0.096784 | 0.0 | 6.07 Comm | 0.055244 | 0.055244 | 0.055244 | 0.0 | 3.47 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.07 Other | | 0.1299 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179079 -389.12264 -389.12264 -351.9329 -157.86403 -92.667157 -805.2675 -389.12264 0 179100 -389.13144 -389.13144 111.62276 5.7977663 222.98577 106.08476 -389.13144 0 179200 -389.13284 -389.13284 -9.4308524 -5.3911186 -3.5955075 -19.305931 -389.13284 0 179300 -389.13285 -389.13285 -0.88109969 -0.37952805 -0.73691644 -1.5268546 -389.13285 0 179400 -389.13285 -389.13285 -0.56136878 -0.24920382 -0.27741588 -1.1574867 -389.13285 0 179500 -389.13285 -389.13285 -0.20278533 -0.077368345 -0.24441861 -0.28656902 -389.13285 0 179600 -389.13285 -389.13285 -0.13376346 -0.18602476 -0.21004615 -0.0052194554 -389.13285 0 179700 -389.13285 -389.13285 -0.046942836 -0.063448752 -0.065470296 -0.01190946 -389.13285 0 179723 -389.13285 -389.13285 0.0085174354 0.013936957 0.0052981551 0.0063171943 -389.13285 0 Loop time of 0.684838 on 1 procs for 644 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12263661 -389.132849995 -389.132849995 Force two-norm initial, final = 1.02948 2.98216e-05 Force max component initial, final = 0.957789 1.65623e-05 Final line search alpha, max atom move = 1 1.65623e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54798 | 0.54798 | 0.54798 | 0.0 | 80.02 Neigh | 0.032007 | 0.032007 | 0.032007 | 0.0 | 4.67 Comm | 0.02828 | 0.02828 | 0.02828 | 0.0 | 4.13 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.09 Other | | 0.07586 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179723 -389.25522 -389.25522 -289.48066 -109.00935 -71.931513 -687.50112 -389.25522 0 179800 -389.26315 -389.26315 -3.3833855 -18.440924 0.38684236 7.9039256 -389.26315 0 179900 -389.26328 -389.26328 -2.2589398 -1.1892209 -0.4325417 -5.1550569 -389.26328 0 180000 -389.26328 -389.26328 0.11689038 0.097694907 -1.0774251 1.3304013 -389.26328 0 180100 -389.26329 -389.26329 -0.31119075 -0.34065885 -0.40809502 -0.18481837 -389.26329 0 180200 -389.26329 -389.26329 -0.098514225 0.099732161 -0.36120398 -0.03407086 -389.26329 0 180300 -389.26329 -389.26329 -0.16247191 -0.21046397 -0.21662869 -0.06032307 -389.26329 0 180400 -389.26329 -389.26329 -0.01723769 0.039329678 -0.076787962 -0.014254785 -389.26329 0 180500 -389.26329 -389.26329 -9.0863888e-05 -0.00014680645 -0.00021506762 8.9282405e-05 -389.26329 0 180600 -389.26329 -389.26329 3.3087083e-06 -2.2354447e-05 -8.2106939e-05 0.00011438751 -389.26329 0 180606 -389.26329 -389.26329 3.8887016e-07 8.735976e-07 -1.668291e-05 1.6975923e-05 -389.26329 0 Loop time of 1.38859 on 1 procs for 883 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.255222497 -389.263285764 -389.263285764 Force two-norm initial, final = 0.882112 3.29638e-08 Force max component initial, final = 0.817179 2.01815e-08 Final line search alpha, max atom move = 1 2.01815e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1964 | 1.1964 | 1.1964 | 0.0 | 86.16 Neigh | 0.030677 | 0.030677 | 0.030677 | 0.0 | 2.21 Comm | 0.034529 | 0.034529 | 0.034529 | 0.0 | 2.49 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.07 Other | | 0.1259 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180606 -389.37884 -389.37884 -232.63157 -68.294808 -49.377667 -580.22224 -389.37884 0 180700 -389.38495 -389.38495 -17.394616 -20.904167 -16.248931 -15.030749 -389.38495 0 180800 -389.38499 -389.38499 1.6089891 2.5701406 1.6147461 0.64208046 -389.38499 0 180900 -389.38499 -389.38499 -0.8175524 -0.68419388 -1.0359279 -0.73253542 -389.38499 0 181000 -389.38499 -389.38499 0.010061043 0.010400125 0.011800709 0.0079822941 -389.38499 0 181045 -389.38499 -389.38499 0.034673104 0.049410543 0.031930576 0.022678191 -389.38499 0 Loop time of 0.402172 on 1 procs for 439 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378839502 -389.38499064 -389.38499064 Force two-norm initial, final = 0.744884 7.52098e-05 Force max component initial, final = 0.689306 5.8664e-05 Final line search alpha, max atom move = 1 5.8664e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29343 | 0.29343 | 0.29343 | 0.0 | 72.96 Neigh | 0.064844 | 0.064844 | 0.064844 | 0.0 | 16.12 Comm | 0.012075 | 0.012075 | 0.012075 | 0.0 | 3.00 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.10 Other | | 0.03135 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181045 -389.48372 -389.48372 -98.422773 70.13945 7.5956024 -373.00337 -389.48372 0 181100 -389.48689 -389.48689 4.4646686 8.9660512 6.3868466 -1.9588921 -389.48689 0 181200 -389.48698 -389.48698 -6.1810764 -10.292732 -8.1024029 -0.14809438 -389.48698 0 181300 -389.48698 -389.48698 1.538094 2.7378442 0.39298833 1.4834494 -389.48698 0 181400 -389.48698 -389.48698 0.10998965 0.064830179 0.18953029 0.075608497 -389.48698 0 181500 -389.48698 -389.48698 -0.013613266 -0.015041495 -0.029065823 0.003267519 -389.48698 0 181600 -389.48698 -389.48698 -0.0067865282 -0.0048539946 0.0087652029 -0.024270793 -389.48698 0 181700 -389.48698 -389.48698 -0.020606661 0.00058501916 -0.03445008 -0.027954922 -389.48698 0 181800 -389.48698 -389.48698 -1.6715485e-05 1.7390768e-05 -0.00012755982 6.0022594e-05 -389.48698 0 181900 -389.48698 -389.48698 -9.5999853e-06 3.2218248e-06 -1.8654682e-05 -1.3367098e-05 -389.48698 0 182000 -389.48698 -389.48698 7.3197909e-09 -6.3039289e-09 6.7352795e-09 2.1528022e-08 -389.48698 0 182100 -389.48698 -389.48698 2.8936625e-08 8.8897853e-09 8.7594378e-08 -9.6742892e-09 -389.48698 0 182166 -389.48698 -389.48698 -2.696685e-08 -4.4340295e-08 -3.373082e-08 -2.8294341e-09 -389.48698 0 Loop time of 0.832567 on 1 procs for 1121 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.483723496 -389.486979581 -389.486979581 Force two-norm initial, final = 0.492011 6.8276e-11 Force max component initial, final = 0.442951 5.26305e-11 Final line search alpha, max atom move = 1 5.26305e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69477 | 0.69477 | 0.69477 | 0.0 | 83.45 Neigh | 0.020362 | 0.020362 | 0.020362 | 0.0 | 2.45 Comm | 0.024617 | 0.024617 | 0.024617 | 0.0 | 2.96 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.12 Other | | 0.09164 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182166 -389.55869 -389.55869 -56.816338 96.587032 50.486994 -317.52304 -389.55869 0 182200 -389.5602 -389.5602 15.150301 28.645455 29.87478 -13.069333 -389.5602 0 182300 -389.56026 -389.56026 -0.28512048 -0.98812415 -0.70630963 0.83907234 -389.56026 0 182400 -389.56026 -389.56026 0.049245371 -0.15697741 0.057641794 0.24707173 -389.56026 0 182500 -389.56026 -389.56026 0.17230831 0.41595542 -0.055280796 0.15625031 -389.56026 0 182600 -389.56026 -389.56026 -0.023377563 -0.030256735 -0.022542619 -0.017333334 -389.56026 0 182700 -389.56026 -389.56026 0.00029904251 0.001638581 -0.00014108846 -0.00060036503 -389.56026 0 182800 -389.56026 -389.56026 -2.1515082e-08 -3.5665309e-07 -1.7795521e-07 4.7006305e-07 -389.56026 0 182900 -389.56026 -389.56026 -2.3435214e-09 -8.2094221e-10 -1.0522612e-09 -5.1573609e-09 -389.56026 0 183000 -389.56026 -389.56026 5.4393703e-09 2.1184293e-08 4.7455323e-09 -9.6117141e-09 -389.56026 0 183006 -389.56026 -389.56026 2.0924959e-08 2.2325212e-08 2.1135094e-08 1.9314573e-08 -389.56026 0 Loop time of 0.942979 on 1 procs for 840 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.558685363 -389.560256823 -389.560256823 Force two-norm initial, final = 0.419129 4.89707e-11 Force max component initial, final = 0.37699 2.64974e-11 Final line search alpha, max atom move = 1 2.64974e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80336 | 0.80336 | 0.80336 | 0.0 | 85.19 Neigh | 0.013552 | 0.013552 | 0.013552 | 0.0 | 1.44 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 1.94 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.08 Other | | 0.1068 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183006 -389.59962 -389.59962 -37.798314 32.958817 74.27749 -220.63125 -389.59962 0 183100 -389.60013 -389.60013 -1.3623011 0.56672067 -7.2742826 2.6206586 -389.60013 0 183200 -389.60013 -389.60013 -0.87563349 -1.6863613 -0.11464978 -0.82588934 -389.60013 0 183300 -389.60013 -389.60013 0.011497248 -0.019938788 0.029162877 0.025267655 -389.60013 0 183400 -389.60013 -389.60013 0.010643177 0.0094691016 0.012321679 0.010138751 -389.60013 0 183500 -389.60013 -389.60013 1.7179921e-05 1.7940659e-05 1.5794745e-05 1.7804359e-05 -389.60013 0 183551 -389.60013 -389.60013 -2.7437467e-08 -9.6816655e-06 6.6926518e-06 2.9067013e-06 -389.60013 0 Loop time of 0.561051 on 1 procs for 545 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 = -389.599619624 -389.600133925 -389.600133925 Force two-norm initial, final = 0.285403 1.44518e-08 Force max component initial, final = 0.261929 1.14919e-08 Final line search alpha, max atom move = 1 1.14919e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43384 | 0.43384 | 0.43384 | 0.0 | 77.33 Neigh | 0.046394 | 0.046394 | 0.046394 | 0.0 | 8.27 Comm | 0.012012 | 0.012012 | 0.012012 | 0.0 | 2.14 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.09 Other | | 0.06822 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14461 ave 14461 max 14461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14461 Ave neighs/atom = 124.664 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183551 -389.6112 -389.6112 15.637407 -2.3255884 81.382919 -32.145109 -389.6112 0 183600 -389.61121 -389.61121 -0.80008088 -0.93057455 -1.0023128 -0.46735533 -389.61121 0 183700 -389.61121 -389.61121 0.0001381933 -0.0016413861 -0.0013199921 0.0033759581 -389.61121 0 183800 -389.61121 -389.61121 0.003761616 0.0050137101 0.004002971 0.0022681668 -389.61121 0 183900 -389.61121 -389.61121 6.1760397e-07 2.2158355e-06 -1.098254e-06 7.3523043e-07 -389.61121 0 184000 -389.61121 -389.61121 3.9702708e-08 -4.6223598e-07 5.9191877e-07 -1.0574661e-08 -389.61121 0 184083 -389.61121 -389.61121 -2.6327631e-09 -3.6515568e-09 -3.2753061e-09 -9.7142639e-10 -389.61121 0 Loop time of 0.431185 on 1 procs for 532 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611198827 -389.611209043 -389.611209043 Force two-norm initial, final = 0.103981 7.01728e-12 Force max component initial, final = 0.0966093 4.33491e-12 Final line search alpha, max atom move = 1 4.33491e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3797 | 0.3797 | 0.3797 | 0.0 | 88.06 Neigh | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.28 Comm | 0.011425 | 0.011425 | 0.011425 | 0.0 | 2.65 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.11 Other | | 0.03828 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 184083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184083 -389.59858 -389.59858 58.594587 -28.403868 90.033635 114.15399 -389.59858 0 184100 -389.59874 -389.59874 -4.2073826 1.7709887 -11.156466 -3.2366701 -389.59874 0 184200 -389.59876 -389.59876 0.42246363 0.52653315 0.4540659 0.28679185 -389.59876 0 184300 -389.59876 -389.59876 0.13993524 0.12008885 0.15941293 0.14030395 -389.59876 0 184400 -389.59876 -389.59876 0.00033784975 -0.001507839 -0.0071665118 0.0096879 -389.59876 0 184500 -389.59876 -389.59876 0.0007385387 0.017562957 -0.012101469 -0.0032458719 -389.59876 0 184600 -389.59876 -389.59876 2.5362464e-05 2.6628572e-05 2.5259573e-05 2.4199247e-05 -389.59876 0 184700 -389.59876 -389.59876 -1.8663307e-08 3.3109264e-07 -6.8282077e-07 2.957382e-07 -389.59876 0 184742 -389.59876 -389.59876 4.3585285e-07 3.9015736e-07 7.8591617e-07 1.3148502e-07 -389.59876 0 Loop time of 0.71628 on 1 procs for 659 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598583457 -389.598758399 -389.598758399 Force two-norm initial, final = 0.18106 1.05578e-09 Force max component initial, final = 0.135514 9.32971e-10 Final line search alpha, max atom move = 1 9.32971e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57031 | 0.57031 | 0.57031 | 0.0 | 79.62 Neigh | 0.0048671 | 0.0048671 | 0.0048671 | 0.0 | 0.68 Comm | 0.067051 | 0.067051 | 0.067051 | 0.0 | 9.36 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.08 Other | | 0.07334 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 184742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184742 -389.5665 -389.5665 55.562492 12.004337 -52.732622 207.41576 -389.5665 0 184800 -389.56688 -389.56688 -2.6339249 3.3635451 -4.5779649 -6.6873549 -389.56688 0 184900 -389.5669 -389.5669 -0.12651224 -0.072229081 -0.13166906 -0.17563859 -389.5669 0 185000 -389.5669 -389.5669 0.1087985 0.38064397 0.056833162 -0.11108165 -389.5669 0 185100 -389.5669 -389.5669 -0.0016952934 -0.00043809353 -0.0049910489 0.00034326238 -389.5669 0 185149 -389.5669 -389.5669 -6.9229383e-05 -9.9905534e-05 -1.0933676e-05 -9.6848939e-05 -389.5669 0 Loop time of 0.338107 on 1 procs for 407 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.566503718 -389.566900925 -389.566900925 Force two-norm initial, final = 0.261507 7.38466e-07 Force max component initial, final = 0.246244 1.71973e-07 Final line search alpha, max atom move = 1 1.71973e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28393 | 0.28393 | 0.28393 | 0.0 | 83.98 Neigh | 0.015415 | 0.015415 | 0.015415 | 0.0 | 4.56 Comm | 0.0098457 | 0.0098457 | 0.0098457 | 0.0 | 2.91 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.11 Other | | 0.02848 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185149 -389.52785 -389.52785 59.710688 -72.540325 54.727342 196.94505 -389.52785 0 185200 -389.52847 -389.52847 -0.055063146 0.047407687 -0.30652564 0.09392852 -389.52847 0 185300 -389.5285 -389.5285 0.46849259 -0.12328839 -0.27271731 1.8014835 -389.5285 0 185400 -389.5285 -389.5285 -0.71911451 -1.0920068 -0.87555206 -0.18978469 -389.5285 0 185500 -389.5285 -389.5285 -0.14031141 -0.1180965 0.040464945 -0.34330266 -389.5285 0 185600 -389.5285 -389.5285 -0.18809816 -0.10254128 -0.15122491 -0.31052828 -389.5285 0 185700 -389.5285 -389.5285 -0.00016118136 -0.00021916461 -0.00039628854 0.00013190907 -389.5285 0 185800 -389.5285 -389.5285 -1.4546623e-05 -3.5644064e-05 1.4576939e-05 -2.2572744e-05 -389.5285 0 185900 -389.5285 -389.5285 0.00012164848 0.00012446613 0.00012880937 0.00011166994 -389.5285 0 186000 -389.5285 -389.5285 1.5616393e-10 -6.6316378e-08 3.9551752e-08 2.7233118e-08 -389.5285 0 186033 -389.5285 -389.5285 2.9178225e-09 4.7810507e-09 1.3518968e-09 2.6205199e-09 -389.5285 0 Loop time of 0.806961 on 1 procs for 884 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 = -389.527852668 -389.528496403 -389.528496403 Force two-norm initial, final = 0.271648 8.79328e-12 Force max component initial, final = 0.233829 5.67785e-12 Final line search alpha, max atom move = 1 5.67785e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70181 | 0.70181 | 0.70181 | 0.0 | 86.97 Neigh | 0.013606 | 0.013606 | 0.013606 | 0.0 | 1.69 Comm | 0.028551 | 0.028551 | 0.028551 | 0.0 | 3.54 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.10 Other | | 0.06201 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186033 -389.48041 -389.48041 23.43582 -120.2293 23.79241 166.74435 -389.48041 0 186100 -389.481 -389.481 1.7534353 1.7976576 1.8334473 1.6292011 -389.481 0 186200 -389.48101 -389.48101 0.35547478 0.38601362 0.32607989 0.35433084 -389.48101 0 186300 -389.48101 -389.48101 0.1039791 0.055281409 0.14964628 0.1070096 -389.48101 0 186400 -389.48101 -389.48101 -0.3050037 -0.28183399 -0.35538472 -0.27779239 -389.48101 0 186500 -389.48101 -389.48101 2.7178153e-05 0.00010198338 -0.00081228582 0.00079183689 -389.48101 0 186600 -389.48101 -389.48101 0.00030841365 0.00033956477 0.00050423705 8.1439123e-05 -389.48101 0 186700 -389.48101 -389.48101 -3.2505104e-07 -2.0453498e-07 7.2063689e-07 -1.491255e-06 -389.48101 0 186800 -389.48101 -389.48101 5.6761814e-09 1.4921978e-08 -8.1316123e-09 1.0238178e-08 -389.48101 0 186900 -389.48101 -389.48101 -9.0737437e-11 -2.8102602e-09 4.3255485e-09 -1.7875006e-09 -389.48101 0 186913 -389.48101 -389.48101 -1.7083359e-08 -1.012622e-08 -2.1070486e-08 -2.0053371e-08 -389.48101 0 Loop time of 1.15499 on 1 procs for 880 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480411143 -389.48100935 -389.48100935 Force two-norm initial, final = 0.261364 3.82501e-11 Force max component initial, final = 0.197992 2.50205e-11 Final line search alpha, max atom move = 1 2.50205e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9095 | 0.9095 | 0.9095 | 0.0 | 78.75 Neigh | 0.022482 | 0.022482 | 0.022482 | 0.0 | 1.95 Comm | 0.047396 | 0.047396 | 0.047396 | 0.0 | 4.10 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.07 Other | | 0.1746 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186913 -389.43096 -389.43096 4.096318 -177.90216 17.001963 173.18915 -389.43096 0 187000 -389.43148 -389.43148 -1.1186071 -0.69509934 -1.3728202 -1.2879018 -389.43148 0 187100 -389.43148 -389.43148 -0.32951493 -0.39137862 -0.88854169 0.29137553 -389.43148 0 187200 -389.43148 -389.43148 -1.0646211 -0.59788991 -0.87230479 -1.7236686 -389.43148 0 187300 -389.43148 -389.43148 -2.0132276 -1.8357288 -2.2961893 -1.9077648 -389.43148 0 187400 -389.43148 -389.43148 0.02088809 0.020053813 0.023205737 0.019404721 -389.43148 0 187500 -389.43148 -389.43148 0.0039487881 0.0048948134 0.0043694876 0.0025820633 -389.43148 0 187585 -389.43148 -389.43148 -0.00018250161 -0.00063569242 0.00016798553 -7.9797953e-05 -389.43148 0 Loop time of 0.835681 on 1 procs for 672 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430962302 -389.431484637 -389.431484637 Force two-norm initial, final = 0.306308 1.4172e-06 Force max component initial, final = 0.211252 7.55035e-07 Final line search alpha, max atom move = 1 7.55035e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67973 | 0.67973 | 0.67973 | 0.0 | 81.34 Neigh | 0.054703 | 0.054703 | 0.054703 | 0.0 | 6.55 Comm | 0.037193 | 0.037193 | 0.037193 | 0.0 | 4.45 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.08 Other | | 0.0633 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187585 -389.38453 -389.38453 4.5595019 -161.51911 8.5553632 166.64225 -389.38453 0 187600 -389.38488 -389.38488 -10.866661 -20.879511 -1.2688716 -10.4516 -389.38488 0 187700 -389.38494 -389.38494 -0.38977636 -1.3271191 -0.63732158 0.79511155 -389.38494 0 187800 -389.38494 -389.38494 -8.0543922e-05 0.10391153 0.10225897 -0.20641213 -389.38494 0 187900 -389.38494 -389.38494 -0.055182876 -0.11184887 -0.10529357 0.051593808 -389.38494 0 188000 -389.38494 -389.38494 -0.0024609895 0.0051852072 0.010921864 -0.02349004 -389.38494 0 188100 -389.38494 -389.38494 -4.9116008e-05 0.00016652163 -2.1109016e-05 -0.00029276064 -389.38494 0 188200 -389.38494 -389.38494 1.6403444e-06 2.661393e-05 2.7020125e-05 -4.8713021e-05 -389.38494 0 188300 -389.38494 -389.38494 -4.7600518e-06 -5.5383291e-06 -3.8749604e-06 -4.8668659e-06 -389.38494 0 188400 -389.38494 -389.38494 -1.1309412e-07 -1.1691484e-07 -1.2238175e-07 -9.9985786e-08 -389.38494 0 188416 -389.38494 -389.38494 7.7067286e-09 -3.6689346e-09 2.513151e-09 2.4275969e-08 -389.38494 0 Loop time of 0.743598 on 1 procs for 831 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384532316 -389.384937086 -389.384937086 Force two-norm initial, final = 0.284419 3.77017e-11 Force max component initial, final = 0.197886 2.8822e-11 Final line search alpha, max atom move = 1 2.8822e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.646 | 0.646 | 0.646 | 0.0 | 86.87 Neigh | 0.0065677 | 0.0065677 | 0.0065677 | 0.0 | 0.88 Comm | 0.017829 | 0.017829 | 0.017829 | 0.0 | 2.40 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.0723 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188416 -389.34489 -389.34489 67.001274 -24.158319 21.076086 204.08606 -389.34489 0 188500 -389.34535 -389.34535 -0.33233346 -0.81252035 -0.36334062 0.17886059 -389.34535 0 188600 -389.34536 -389.34536 0.018827869 0.050359913 0.011678646 -0.0055549508 -389.34536 0 188700 -389.34536 -389.34536 0.042721071 0.12562269 -0.040438542 0.042979063 -389.34536 0 188800 -389.34536 -389.34536 -0.0029531628 -0.0071541457 -0.0025528154 0.0008474727 -389.34536 0 188900 -389.34536 -389.34536 -0.005297737 -0.005702546 -0.0055490801 -0.004641585 -389.34536 0 188951 -389.34536 -389.34536 6.8669215e-05 0.00044128245 -0.00019545913 -3.9815677e-05 -389.34536 0 Loop time of 0.367123 on 1 procs for 535 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344886966 -389.345360421 -389.345360421 Force two-norm initial, final = 0.25605 5.86677e-07 Force max component initial, final = 0.242356 5.241e-07 Final line search alpha, max atom move = 1 5.241e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30714 | 0.30714 | 0.30714 | 0.0 | 83.66 Neigh | 0.012091 | 0.012091 | 0.012091 | 0.0 | 3.29 Comm | 0.011645 | 0.011645 | 0.011645 | 0.0 | 3.17 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.13 Other | | 0.03569 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188951 -389.31618 -389.31618 111.88822 94.464685 26.612401 214.58758 -389.31618 0 189000 -389.31661 -389.31661 -1.0846408 -0.24744293 -2.3166124 -0.68986704 -389.31661 0 189100 -389.31662 -389.31662 0.035913526 0.064594514 -0.052947066 0.096093129 -389.31662 0 189200 -389.31662 -389.31662 -0.023310047 -0.13519182 0.22369157 -0.15842989 -389.31662 0 189300 -389.31662 -389.31662 -5.9463078e-05 0.0046764572 0.0018380753 -0.0066929217 -389.31662 0 189314 -389.31662 -389.31662 4.5912231e-05 0.00066263365 -0.00068144676 0.0001565498 -389.31662 0 Loop time of 0.270695 on 1 procs for 363 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 = -389.316180479 -389.316622788 -389.316622788 Force two-norm initial, final = 0.288242 1.72432e-06 Force max component initial, final = 0.254854 8.0953e-07 Final line search alpha, max atom move = 1 8.0953e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22116 | 0.22116 | 0.22116 | 0.0 | 81.70 Neigh | 0.01356 | 0.01356 | 0.01356 | 0.0 | 5.01 Comm | 0.0089335 | 0.0089335 | 0.0089335 | 0.0 | 3.30 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.12 Other | | 0.02662 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189314 -389.29703 -389.29703 86.927621 94.923379 5.579078 160.2804 -389.29703 0 189400 -389.29724 -389.29724 4.411777 3.6494685 5.7150561 3.8708063 -389.29724 0 189500 -389.29724 -389.29724 0.050753245 0.030928757 -0.024342454 0.14567343 -389.29724 0 189600 -389.29724 -389.29724 0.0064297309 0.20685234 -0.034532341 -0.1530308 -389.29724 0 189700 -389.29724 -389.29724 0.0166907 0.017393573 0.022644404 0.010034123 -389.29724 0 189800 -389.29724 -389.29724 0.00010949131 -0.00079720439 0.0019300239 -0.00080434562 -389.29724 0 189900 -389.29724 -389.29724 2.5360491e-06 3.2569626e-06 -1.7105613e-06 6.0617461e-06 -389.29724 0 190000 -389.29724 -389.29724 1.7433664e-06 2.8864773e-06 5.5896395e-07 1.7846579e-06 -389.29724 0 190100 -389.29724 -389.29724 6.1657589e-09 1.6822462e-08 7.8996099e-09 -6.2247949e-09 -389.29724 0 190200 -389.29724 -389.29724 2.036014e-09 -2.3374245e-10 3.3009393e-09 3.0408451e-09 -389.29724 0 190300 -389.29724 -389.29724 5.1180353e-10 4.6284422e-10 -1.6894525e-10 1.2415116e-09 -389.29724 0 Loop time of 1.01077 on 1 procs for 986 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 = -389.297032939 -389.297240655 -389.297240655 Force two-norm initial, final = 0.225308 1.8033e-12 Force max component initial, final = 0.190385 1.47469e-12 Final line search alpha, max atom move = 1 1.47469e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83768 | 0.83768 | 0.83768 | 0.0 | 82.88 Neigh | 0.011291 | 0.011291 | 0.011291 | 0.0 | 1.12 Comm | 0.036937 | 0.036937 | 0.036937 | 0.0 | 3.65 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.09 Other | | 0.1238 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190300 -389.28548 -389.28548 47.774113 36.974878 -6.1451826 112.49265 -389.28548 0 190400 -389.28555 -389.28555 -4.9233324 -3.3891113 -6.1357474 -5.2451384 -389.28555 0 190500 -389.28555 -389.28555 -0.016205967 0.039308301 -0.02604356 -0.061882641 -389.28555 0 190600 -389.28555 -389.28555 -0.03629643 -0.022067708 -0.02770037 -0.059121213 -389.28555 0 190700 -389.28555 -389.28555 4.9061522e-05 -0.0075211293 0.010274591 -0.0026062776 -389.28555 0 190800 -389.28555 -389.28555 1.425461e-05 1.3779975e-05 1.5070307e-05 1.3913548e-05 -389.28555 0 190900 -389.28555 -389.28555 -7.1084503e-09 -4.6692174e-08 2.7392174e-07 -2.4855492e-07 -389.28555 0 190905 -389.28555 -389.28555 -1.2173262e-08 -2.07325e-08 -1.1155202e-08 -4.6320832e-09 -389.28555 0 Loop time of 0.942787 on 1 procs for 605 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28547806 -389.285549678 -389.285549678 Force two-norm initial, final = 0.142124 7.76395e-11 Force max component initial, final = 0.133637 2.46303e-11 Final line search alpha, max atom move = 1 2.46303e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72645 | 0.72645 | 0.72645 | 0.0 | 77.05 Neigh | 0.022179 | 0.022179 | 0.022179 | 0.0 | 2.35 Comm | 0.051221 | 0.051221 | 0.051221 | 0.0 | 5.43 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.07 Other | | 0.1422 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190905 -389.27754 -389.27754 -13.099164 -94.563499 -19.725219 74.991227 -389.27754 0 191000 -389.27758 -389.27758 0.29653785 -0.083964015 0.37796109 0.59561648 -389.27758 0 191100 -389.27758 -389.27758 0.64314678 0.51336562 0.38808604 1.0279887 -389.27758 0 191200 -389.27758 -389.27758 0.12138078 0.21738378 -0.064044078 0.21080263 -389.27758 0 191300 -389.27758 -389.27758 -0.025209841 -0.0075452197 -0.064762518 -0.0033217863 -389.27758 0 191400 -389.27758 -389.27758 -0.013826783 0.0058841102 -0.023130863 -0.024233596 -389.27758 0 191500 -389.27758 -389.27758 -0.017401655 0.00028193722 -0.025443881 -0.02704302 -389.27758 0 191600 -389.27758 -389.27758 -0.03250648 -0.014253544 -0.049342623 -0.033923273 -389.27758 0 191700 -389.27758 -389.27758 -1.1104025e-05 2.0128136e-05 -1.8644827e-05 -3.4795383e-05 -389.27758 0 191800 -389.27758 -389.27758 1.0910674e-07 -1.187327e-07 7.5225456e-08 3.7082746e-07 -389.27758 0 191900 -389.27758 -389.27758 8.5421683e-08 6.4919125e-08 7.3384564e-08 1.1796136e-07 -389.27758 0 191924 -389.27758 -389.27758 9.8253771e-09 -5.8331865e-09 -6.8421567e-09 4.2151474e-08 -389.27758 0 Loop time of 0.846266 on 1 procs for 1019 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277542953 -389.277583227 -389.277583227 Force two-norm initial, final = 0.145909 5.29088e-11 Force max component initial, final = 0.112345 5.00709e-11 Final line search alpha, max atom move = 1 5.00709e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71212 | 0.71212 | 0.71212 | 0.0 | 84.15 Neigh | 0.020559 | 0.020559 | 0.020559 | 0.0 | 2.43 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 3.06 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.13 Other | | 0.08637 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191924 -389.27853 -389.27853 0.57609482 -49.080968 -18.400085 69.209337 -389.27853 0 192000 -389.27859 -389.27859 1.9313537 0.80203022 3.2377127 1.7543182 -389.27859 0 192100 -389.27859 -389.27859 0.083920023 0.098419045 -0.052991071 0.20633209 -389.27859 0 192200 -389.27859 -389.27859 0.04177372 0.12630853 0.013036263 -0.014023634 -389.27859 0 192300 -389.27859 -389.27859 0.0065433556 0.0059798801 0.0073524201 0.0062977667 -389.27859 0 192400 -389.27859 -389.27859 -4.2922938e-05 -6.0799629e-05 -3.2390609e-05 -3.5578577e-05 -389.27859 0 192454 -389.27859 -389.27859 -1.2189721e-06 -1.2387295e-06 -1.2790454e-06 -1.1391414e-06 -389.27859 0 Loop time of 0.788927 on 1 procs for 530 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278528223 -389.278588404 -389.278588404 Force two-norm initial, final = 0.106655 2.84095e-09 Force max component initial, final = 0.0822225 1.51959e-09 Final line search alpha, max atom move = 1 1.51959e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60337 | 0.60337 | 0.60337 | 0.0 | 76.48 Neigh | 0.034656 | 0.034656 | 0.034656 | 0.0 | 4.39 Comm | 0.012668 | 0.012668 | 0.012668 | 0.0 | 1.61 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.07 Other | | 0.1376 | | | 17.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192454 -389.2896 -389.2896 -37.96559 -109.72195 -37.285108 33.110285 -389.2896 0 192500 -389.28975 -389.28975 -0.8519671 -0.89542186 -0.72505833 -0.93542112 -389.28975 0 192600 -389.28975 -389.28975 0.28270555 0.46842788 0.24755165 0.13213711 -389.28975 0 192700 -389.28975 -389.28975 0.15536874 0.19035341 0.30982552 -0.034072713 -389.28975 0 192800 -389.28975 -389.28975 0.14355069 0.28002875 -0.01949181 0.17011515 -389.28975 0 192900 -389.28975 -389.28975 -0.0018502376 -0.0047488016 -0.00043744075 -0.00036447042 -389.28975 0 193000 -389.28975 -389.28975 0.00066992602 0.00068009936 0.00035491001 0.00097476869 -389.28975 0 193100 -389.28975 -389.28975 -2.558578e-06 -4.8976922e-06 2.9503689e-06 -5.7284105e-06 -389.28975 0 193200 -389.28975 -389.28975 -3.2506806e-06 -4.2329425e-06 -3.1594815e-06 -2.3596178e-06 -389.28975 0 193300 -389.28975 -389.28975 -4.6765472e-09 1.6478132e-08 2.6702689e-09 -3.3178042e-08 -389.28975 0 193400 -389.28975 -389.28975 -9.9665993e-09 -3.3870238e-08 2.2233776e-08 -1.8263336e-08 -389.28975 0 193439 -389.28975 -389.28975 9.1472263e-10 8.653632e-10 -5.8203321e-10 2.4608379e-09 -389.28975 0 Loop time of 0.87697 on 1 procs for 985 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 = -389.28960091 -389.289748971 -389.289748971 Force two-norm initial, final = 0.151488 4.66393e-12 Force max component initial, final = 0.130354 2.92314e-12 Final line search alpha, max atom move = 1 2.92314e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74411 | 0.74411 | 0.74411 | 0.0 | 84.85 Neigh | 0.012008 | 0.012008 | 0.012008 | 0.0 | 1.37 Comm | 0.021399 | 0.021399 | 0.021399 | 0.0 | 2.44 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.11 Other | | 0.0983 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193439 -389.31129 -389.31129 42.655813 65.301245 -17.492886 80.15908 -389.31129 0 193500 -389.31142 -389.31142 -0.54638287 -4.3603322 -1.2563273 3.9775109 -389.31142 0 193600 -389.31142 -389.31142 0.090307796 0.034360172 0.23041401 0.0061492074 -389.31142 0 193700 -389.31142 -389.31142 0.12056415 0.17278887 0.17271712 0.016186472 -389.31142 0 193800 -389.31142 -389.31142 0.095646479 0.041927468 0.13257952 0.11243245 -389.31142 0 193900 -389.31142 -389.31142 0.0014982917 0.0019462048 -0.00012151456 0.0026701847 -389.31142 0 194000 -389.31142 -389.31142 9.5476471e-08 1.833138e-05 -9.6690251e-06 -8.3759254e-06 -389.31142 0 194004 -389.31142 -389.31142 1.47178e-08 3.6978448e-07 -2.2085718e-07 -1.047739e-07 -389.31142 0 Loop time of 0.408426 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311287831 -389.311416883 -389.311416883 Force two-norm initial, final = 0.132163 2.60385e-09 Force max component initial, final = 0.0952278 5.55649e-10 Final line search alpha, max atom move = 1 5.55649e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34637 | 0.34637 | 0.34637 | 0.0 | 84.81 Neigh | 0.007199 | 0.007199 | 0.007199 | 0.0 | 1.76 Comm | 0.01287 | 0.01287 | 0.01287 | 0.0 | 3.15 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.13 Other | | 0.04134 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194004 -389.34014 -389.34014 96.624677 162.7675 -4.5436772 131.6502 -389.34014 0 194100 -389.34031 -389.34031 -5.9399442 -2.4484161 -5.5059731 -9.8654434 -389.34031 0 194200 -389.34031 -389.34031 -0.014213397 -0.44235374 0.05298857 0.34672498 -389.34031 0 194300 -389.34031 -389.34031 -0.84986452 -1.1297608 -0.71712753 -0.70270524 -389.34031 0 194400 -389.34031 -389.34031 -0.067425298 -0.078972786 -0.067706703 -0.055596406 -389.34031 0 194500 -389.34031 -389.34031 -0.003043161 -0.0020274411 -0.0077475245 0.0006454825 -389.34031 0 194502 -389.34031 -389.34031 -0.004843004 -0.0051170633 -0.0048084323 -0.0046035163 -389.34031 0 Loop time of 0.465712 on 1 procs for 498 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340142769 -389.340313606 -389.340313606 Force two-norm initial, final = 0.252223 1.24002e-05 Force max component initial, final = 0.193377 6.07936e-06 Final line search alpha, max atom move = 1 6.07936e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39191 | 0.39191 | 0.39191 | 0.0 | 84.15 Neigh | 0.0098567 | 0.0098567 | 0.0098567 | 0.0 | 2.12 Comm | 0.011522 | 0.011522 | 0.011522 | 0.0 | 2.47 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.10 Other | | 0.05186 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194502 -389.37214 -389.37214 110.38839 149.89542 4.0791729 177.19057 -389.37214 0 194600 -389.37239 -389.37239 -0.74821868 -0.46764549 -2.5430609 0.76605035 -389.37239 0 194700 -389.3724 -389.3724 0.043218627 -0.10388237 0.11851882 0.11501943 -389.3724 0 194800 -389.3724 -389.3724 -7.3566687e-05 0.032256935 -0.033375452 0.00089781669 -389.3724 0 194900 -389.3724 -389.3724 6.7741863e-06 0.00022535524 0.00013020198 -0.00033523466 -389.3724 0 195000 -389.3724 -389.3724 2.668864e-06 5.9342537e-05 -1.8729526e-05 -3.2606419e-05 -389.3724 0 195100 -389.3724 -389.3724 3.8406296e-09 1.6720822e-08 -6.0259489e-08 5.5060557e-08 -389.3724 0 195177 -389.3724 -389.3724 8.0484815e-09 8.8180365e-09 8.1354727e-09 7.1919352e-09 -389.3724 0 Loop time of 0.512936 on 1 procs for 675 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 = -389.372135636 -389.372396873 -389.372396873 Force two-norm initial, final = 0.279866 1.8444e-11 Force max component initial, final = 0.21054 1.04784e-11 Final line search alpha, max atom move = 1 1.04784e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41468 | 0.41468 | 0.41468 | 0.0 | 80.84 Neigh | 0.038449 | 0.038449 | 0.038449 | 0.0 | 7.50 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 2.86 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.11 Other | | 0.04446 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195177 -389.4032 -389.4032 -46.987277 9.2927635 -15.452157 -134.80244 -389.4032 0 195200 -389.40356 -389.40356 -18.586262 -41.615965 -32.246475 18.103653 -389.40356 0 195300 -389.40362 -389.40362 -0.18096494 -0.80091014 0.8545325 -0.5965172 -389.40362 0 195400 -389.40362 -389.40362 0.010089307 0.11927878 0.054536551 -0.14354741 -389.40362 0 195500 -389.40362 -389.40362 -0.005937402 -0.0066951703 -0.0029014762 -0.0082155595 -389.40362 0 195600 -389.40362 -389.40362 1.262272e-06 -3.8943485e-05 -4.222698e-05 8.495728e-05 -389.40362 0 195700 -389.40362 -389.40362 -3.5717876e-08 -6.5437954e-08 1.4866117e-09 -4.3202286e-08 -389.40362 0 195727 -389.40362 -389.40362 -8.706296e-10 -2.8331229e-09 1.0108586e-09 -7.896245e-10 -389.40362 0 Loop time of 0.501394 on 1 procs for 550 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 = -389.403200333 -389.403622702 -389.403622702 Force two-norm initial, final = 0.172357 7.09978e-12 Force max component initial, final = 0.160201 3.36637e-12 Final line search alpha, max atom move = 1 3.36637e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42876 | 0.42876 | 0.42876 | 0.0 | 85.51 Neigh | 0.019962 | 0.019962 | 0.019962 | 0.0 | 3.98 Comm | 0.013246 | 0.013246 | 0.013246 | 0.0 | 2.64 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.09 Other | | 0.03884 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195727 -389.42951 -389.42951 -75.809709 -34.320063 -14.290536 -178.81853 -389.42951 0 195800 -389.42996 -389.42996 -1.550331 -2.0893349 -0.56209536 -1.9995626 -389.42996 0 195900 -389.42998 -389.42998 3.5891186 3.0101068 4.1881912 3.5690578 -389.42998 0 196000 -389.42998 -389.42998 -0.11337395 -0.31915624 0.098206982 -0.11917259 -389.42998 0 196100 -389.42998 -389.42998 -0.0024378899 -0.0018214207 -0.0014760693 -0.0040161798 -389.42998 0 196138 -389.42998 -389.42998 0.00034090921 0.00047920191 0.00048145937 6.2066346e-05 -389.42998 0 Loop time of 0.315527 on 1 procs for 411 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42951435 -389.42997611 -389.42997611 Force two-norm initial, final = 0.223167 9.05156e-07 Force max component initial, final = 0.212486 5.71973e-07 Final line search alpha, max atom move = 1 5.71973e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24696 | 0.24696 | 0.24696 | 0.0 | 78.27 Neigh | 0.027386 | 0.027386 | 0.027386 | 0.0 | 8.68 Comm | 0.010858 | 0.010858 | 0.010858 | 0.0 | 3.44 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.13 Other | | 0.02985 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196138 -389.44464 -389.44464 -18.867541 -12.706414 -18.638554 -25.257654 -389.44464 0 196200 -389.44469 -389.44469 -0.69360209 -1.4635283 -2.0146765 1.3973985 -389.44469 0 196300 -389.44469 -389.44469 -0.038193298 -0.11132229 0.028285529 -0.031543132 -389.44469 0 196400 -389.44469 -389.44469 -0.14523225 -0.22314301 -0.039620932 -0.17293281 -389.44469 0 196500 -389.44469 -389.44469 -0.0081441814 -0.011962392 -0.0069297199 -0.0055404323 -389.44469 0 196600 -389.44469 -389.44469 -0.00070070662 -0.00019109636 -0.000404778 -0.0015062455 -389.44469 0 196700 -389.44469 -389.44469 4.6635296e-07 -2.1634001e-07 3.7233624e-07 1.2430626e-06 -389.44469 0 196800 -389.44469 -389.44469 1.7179286e-09 8.3377628e-09 3.7026422e-08 -4.0210399e-08 -389.44469 0 196812 -389.44469 -389.44469 -1.1576525e-07 -6.0518104e-08 -1.1233456e-07 -1.744431e-07 -389.44469 0 Loop time of 0.625483 on 1 procs for 674 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444640736 -389.444689978 -389.444689978 Force two-norm initial, final = 0.0467027 2.71928e-10 Force max component initial, final = 0.0300083 2.07253e-10 Final line search alpha, max atom move = 1 2.07253e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52343 | 0.52343 | 0.52343 | 0.0 | 83.68 Neigh | 0.020028 | 0.020028 | 0.020028 | 0.0 | 3.20 Comm | 0.014623 | 0.014623 | 0.014623 | 0.0 | 2.34 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.11 Other | | 0.0666 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196812 -389.44288 -389.44288 -59.904144 -50.899945 -44.527822 -84.284664 -389.44288 0 196900 -389.44295 -389.44295 -1.198075 -0.012378827 -1.642393 -1.9394531 -389.44295 0 197000 -389.44296 -389.44296 -0.016276342 0.045450457 -0.030393395 -0.063886087 -389.44296 0 197100 -389.44296 -389.44296 -0.016394128 -0.01559471 -0.012898014 -0.02068966 -389.44296 0 197196 -389.44296 -389.44296 -7.6030307e-07 -9.2875139e-07 -1.4762711e-06 1.2411332e-07 -389.44296 0 Loop time of 0.279331 on 1 procs for 384 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 = -389.44287642 -389.4429553 -389.4429553 Force two-norm initial, final = 0.129369 1.93722e-07 Force max component initial, final = 0.100134 4.3704e-08 Final line search alpha, max atom move = 1 4.3704e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22869 | 0.22869 | 0.22869 | 0.0 | 81.87 Neigh | 0.014212 | 0.014212 | 0.014212 | 0.0 | 5.09 Comm | 0.0091906 | 0.0091906 | 0.0091906 | 0.0 | 3.29 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.11 Other | | 0.02686 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197196 -389.41975 -389.41975 -146.9143 -152.5613 -54.645806 -233.5358 -389.41975 0 197200 -389.41982 -389.41982 -145.7658 -130.06676 -119.82895 -187.40168 -389.41982 0 197300 -389.42004 -389.42004 -5.4820558 -8.6395146 -5.6832907 -2.1233619 -389.42004 0 197400 -389.42004 -389.42004 -0.032760898 0.044014795 -0.058439091 -0.083858396 -389.42004 0 197500 -389.42004 -389.42004 -0.023096741 -0.0010962251 -0.11005478 0.041860787 -389.42004 0 197600 -389.42004 -389.42004 -0.032019649 0.11510023 -0.0063406497 -0.20481852 -389.42004 0 197700 -389.42004 -389.42004 -0.0061825084 -0.017446895 -0.0042299497 0.0031293193 -389.42004 0 197800 -389.42004 -389.42004 -0.0013209557 -0.004471197 -0.00095113557 0.0014594655 -389.42004 0 197900 -389.42004 -389.42004 4.5895498e-05 -0.00088756433 -0.00094277273 0.0019680236 -389.42004 0 198000 -389.42004 -389.42004 -9.0852498e-06 -9.7800474e-06 -8.8819214e-06 -8.5937806e-06 -389.42004 0 198100 -389.42004 -389.42004 2.7267757e-08 4.7403691e-08 2.8362066e-08 6.0375143e-09 -389.42004 0 198142 -389.42004 -389.42004 -3.0022735e-11 3.4688177e-10 -1.1475166e-09 7.1056662e-10 -389.42004 0 Loop time of 0.983347 on 1 procs for 946 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 = -389.419754297 -389.420042383 -389.420042383 Force two-norm initial, final = 0.338887 6.54885e-12 Force max component initial, final = 0.277417 1.96868e-12 Final line search alpha, max atom move = 1 1.96868e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81912 | 0.81912 | 0.81912 | 0.0 | 83.30 Neigh | 0.025317 | 0.025317 | 0.025317 | 0.0 | 2.57 Comm | 0.025185 | 0.025185 | 0.025185 | 0.0 | 2.56 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.10 Other | | 0.1126 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 66 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198142 -389.36653 -389.36653 23.206744 -40.262277 -20.433771 130.31628 -389.36653 0 198200 -389.36746 -389.36746 -0.28710827 -0.64219564 0.72138166 -0.94051083 -389.36746 0 198300 -389.36746 -389.36746 -2.07361 -0.5318281 -3.284429 -2.4045729 -389.36746 0 198400 -389.36746 -389.36746 -1.2497509 -0.33296392 -1.3599291 -2.0563597 -389.36746 0 198500 -389.36746 -389.36746 0.0028482326 0.10740226 -0.067817941 -0.031039617 -389.36746 0 198600 -389.36746 -389.36746 0.26382957 0.19577577 0.039356646 0.5563563 -389.36746 0 198700 -389.36746 -389.36746 0.33108749 0.42580504 0.31927504 0.24818239 -389.36746 0 198800 -389.36746 -389.36746 0.1038379 0.035441318 0.28519912 -0.0091267372 -389.36746 0 198900 -389.36746 -389.36746 0.00035251876 0.0048399366 -0.0055404151 0.0017580348 -389.36746 0 199000 -389.36746 -389.36746 -5.5539565e-05 -1.0786348e-05 -4.4329777e-05 -0.00011150257 -389.36746 0 199080 -389.36746 -389.36746 3.8746568e-08 -1.8638293e-06 7.4360907e-07 1.2364599e-06 -389.36746 0 Loop time of 0.826537 on 1 procs for 938 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 = -389.366527099 -389.367464315 -389.367464315 Force two-norm initial, final = 0.204547 2.84689e-09 Force max component initial, final = 0.154771 2.21394e-09 Final line search alpha, max atom move = 1 2.21394e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70039 | 0.70039 | 0.70039 | 0.0 | 84.74 Neigh | 0.0077341 | 0.0077341 | 0.0077341 | 0.0 | 0.94 Comm | 0.020312 | 0.020312 | 0.020312 | 0.0 | 2.46 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.10 Other | | 0.09711 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199080 -389.28427 -389.28427 180.83122 80.493961 24.718457 437.28124 -389.28427 0 199100 -389.28745 -389.28745 -38.2662 -49.560063 -111.84486 46.606325 -389.28745 0 199200 -389.2877 -389.2877 -3.0720718 -5.425456 -3.5905849 -0.2001743 -389.2877 0 199300 -389.28771 -389.28771 -1.2069129 -1.0879738 -0.30108047 -2.2316844 -389.28771 0 199400 -389.28771 -389.28771 -0.67884392 -0.16370039 -1.4954059 -0.37742546 -389.28771 0 199500 -389.28771 -389.28771 0.0067240775 0.0031212966 0.051741872 -0.034690937 -389.28771 0 199600 -389.28771 -389.28771 0.0068911359 0.0066590069 0.046358715 -0.032344314 -389.28771 0 199700 -389.28771 -389.28771 0.0062264146 0.026061655 0.014401492 -0.021783903 -389.28771 0 199786 -389.28771 -389.28771 0.045141846 0.088639897 0.0037626181 0.043023022 -389.28771 0 Loop time of 0.536371 on 1 procs for 706 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284265919 -389.2877087 -389.2877087 Force two-norm initial, final = 0.573653 0.000119702 Force max component initial, final = 0.51936 0.000105318 Final line search alpha, max atom move = 1 0.000105318 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44365 | 0.44365 | 0.44365 | 0.0 | 82.71 Neigh | 0.022937 | 0.022937 | 0.022937 | 0.0 | 4.28 Comm | 0.01695 | 0.01695 | 0.01695 | 0.0 | 3.16 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.11 Other | | 0.05208 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199786 -389.18314 -389.18314 330.95922 211.16457 92.667606 689.04548 -389.18314 0 199800 -389.18886 -389.18886 79.541748 131.78873 170.08849 -63.251977 -389.18886 0 199900 -389.18983 -389.18983 2.4309115 4.1626205 2.5364618 0.59365224 -389.18983 0 200000 -389.18985 -389.18985 -0.36221311 -0.23735728 -0.39368749 -0.45559456 -389.18985 0 200100 -389.18985 -389.18985 0.0092736442 0.084054318 0.010541625 -0.066775011 -389.18985 0 200200 -389.18985 -389.18985 -0.0032420976 -0.0053734811 -0.043260068 0.038907256 -389.18985 0 200300 -389.18985 -389.18985 6.6906797e-06 4.4165631e-05 3.518698e-05 -5.9280571e-05 -389.18985 0 200400 -389.18985 -389.18985 1.6342498e-06 -1.4688784e-05 4.6531845e-06 1.4938349e-05 -389.18985 0 200500 -389.18985 -389.18985 -2.5612393e-09 5.4803034e-08 -4.5128157e-08 -1.7358595e-08 -389.18985 0 200568 -389.18985 -389.18985 -7.2272089e-08 -5.6530368e-08 -9.1101488e-08 -6.9184409e-08 -389.18985 0 Loop time of 0.568611 on 1 procs for 782 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183142586 -389.189854926 -389.189854926 Force two-norm initial, final = 0.914031 1.51894e-10 Force max component initial, final = 0.818584 1.0827e-10 Final line search alpha, max atom move = 1 1.0827e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46314 | 0.46314 | 0.46314 | 0.0 | 81.45 Neigh | 0.033072 | 0.033072 | 0.033072 | 0.0 | 5.82 Comm | 0.018605 | 0.018605 | 0.018605 | 0.0 | 3.27 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.12 Other | | 0.05295 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200568 -389.07246 -389.07246 318.35607 119.44988 53.758882 781.85944 -389.07246 0 200600 -389.08006 -389.08006 -27.80214 -33.370045 -37.446449 -12.589927 -389.08006 0 200700 -389.08054 -389.08054 0.52667516 2.4728049 -2.5530155 1.6602361 -389.08054 0 200800 -389.08056 -389.08056 1.7221004 2.7836153 0.97112465 1.4115613 -389.08056 0 200900 -389.08056 -389.08056 0.74838262 2.1346237 0.25457561 -0.14405147 -389.08056 0 201000 -389.08056 -389.08056 0.067808578 0.29015395 -0.18159878 0.094870568 -389.08056 0 201100 -389.08056 -389.08056 0.18482624 0.22180246 0.28999948 0.042676789 -389.08056 0 201200 -389.08056 -389.08056 0.22895491 0.31376502 0.26694811 0.1061516 -389.08056 0 201300 -389.08056 -389.08056 0.14101086 0.17710235 0.082222317 0.1637079 -389.08056 0 201400 -389.08056 -389.08056 -0.00080928056 0.00028988716 -0.00093921482 -0.001778514 -389.08056 0 201500 -389.08056 -389.08056 0.00035388909 0.00042849142 0.00028563709 0.00034753875 -389.08056 0 201600 -389.08056 -389.08056 -8.4789242e-06 -3.4468725e-06 -1.3844468e-05 -8.1454324e-06 -389.08056 0 201700 -389.08056 -389.08056 4.1331297e-07 4.1338906e-07 4.5211172e-07 3.7443812e-07 -389.08056 0 201800 -389.08056 -389.08056 2.4608164e-10 1.9472809e-09 -4.8397152e-09 3.6306791e-09 -389.08056 0 201900 -389.08056 -389.08056 6.7032472e-09 -3.3289497e-12 7.0968889e-09 1.3016182e-08 -389.08056 0 201954 -389.08056 -389.08056 -3.4467661e-09 4.2702372e-09 -1.279255e-08 -1.8179858e-09 -389.08056 0 Loop time of 1.2984 on 1 procs for 1386 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 = -389.072455546 -389.080562585 -389.080562585 Force two-norm initial, final = 0.995047 1.70362e-11 Force max component initial, final = 0.929277 1.52111e-11 Final line search alpha, max atom move = 1 1.52111e-11 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0173 | 1.0173 | 1.0173 | 0.0 | 78.35 Neigh | 0.10497 | 0.10497 | 0.10497 | 0.0 | 8.08 Comm | 0.049826 | 0.049826 | 0.049826 | 0.0 | 3.84 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.10 Other | | 0.1247 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 Neighbor list builds = 115 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201954 -388.95715 -388.95715 423.94014 228.86877 134.54162 908.41004 -388.95715 0 202000 -388.96773 -388.96773 -5.9016886 -11.110929 3.9747703 -10.568907 -388.96773 0 202100 -388.96804 -388.96804 5.9499683 -0.19926082 14.489961 3.5592047 -388.96804 0 202200 -388.96805 -388.96805 -0.14828927 0.38402929 -1.159185 0.33028786 -388.96805 0 202300 -388.96805 -388.96805 -0.6866131 -0.35708351 -0.67700553 -1.0257503 -388.96805 0 202400 -388.96805 -388.96805 -0.040366012 -0.16115797 0.26731404 -0.2272541 -388.96805 0 202500 -388.96805 -388.96805 0.0022301003 -0.016966102 0.0023171804 0.021339223 -388.96805 0 202568 -388.96805 -388.96805 0.0014250979 0.004189776 0.0013919024 -0.0013063848 -388.96805 0 Loop time of 1.11807 on 1 procs for 614 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.957147355 -388.96804828 -388.96804828 Force two-norm initial, final = 1.17773 6.86664e-06 Force max component initial, final = 1.08024 4.98692e-06 Final line search alpha, max atom move = 1 4.98692e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87198 | 0.87198 | 0.87198 | 0.0 | 77.99 Neigh | 0.072591 | 0.072591 | 0.072591 | 0.0 | 6.49 Comm | 0.053329 | 0.053329 | 0.053329 | 0.0 | 4.77 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.016868 | 0.016868 | 0.016868 | 0.0 | 1.51 Other | | 0.1032 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202568 -388.85135 -388.85135 492.70768 375.13852 205.23461 897.74991 -388.85135 0 202600 -388.8617 -388.8617 -8.3611594 -0.19025075 -13.836402 -11.056825 -388.8617 0 202700 -388.86257 -388.86257 -28.351351 -51.044694 -26.106462 -7.9028968 -388.86257 0 202800 -388.86265 -388.86265 -1.0156405 -1.4114818 -0.78002738 -0.85541233 -388.86265 0 202900 -388.86265 -388.86265 0.24594117 -0.16046467 0.56537294 0.33291525 -388.86265 0 203000 -388.86265 -388.86265 0.32582621 0.46757357 0.036702895 0.47320215 -388.86265 0 203100 -388.86265 -388.86265 -5.0659809e-06 0.0016839642 -0.0010378754 -0.00066128673 -388.86265 0 203200 -388.86265 -388.86265 -0.0054451582 0.0041693681 -0.0077783282 -0.012726515 -388.86265 0 203300 -388.86265 -388.86265 -5.0437006e-08 -2.7425462e-07 4.4578975e-08 7.8364625e-08 -388.86265 0 203400 -388.86265 -388.86265 -7.3547857e-10 1.6927048e-07 -9.4338064e-08 -7.7138849e-08 -388.86265 0 203500 -388.86265 -388.86265 -1.7103212e-09 -3.2136471e-09 -6.0497115e-09 4.132395e-09 -388.86265 0 203600 -388.86265 -388.86265 1.1646758e-09 -7.6696855e-10 4.3416498e-09 -8.0653809e-11 -388.86265 0 203606 -388.86265 -388.86265 4.8530321e-09 9.0350909e-09 3.906245e-09 1.6177602e-09 -388.86265 0 Loop time of 1.56784 on 1 procs for 1038 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.851347733 -388.862649941 -388.862649941 Force two-norm initial, final = 1.23422 1.26192e-11 Force max component initial, final = 1.06834 1.07606e-11 Final line search alpha, max atom move = 1 1.07606e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2284 | 1.2284 | 1.2284 | 0.0 | 78.35 Neigh | 0.083215 | 0.083215 | 0.083215 | 0.0 | 5.31 Comm | 0.098754 | 0.098754 | 0.098754 | 0.0 | 6.30 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.08 Other | | 0.156 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203606 -388.76187 -388.76187 451.92524 305.4959 209.37232 840.9075 -388.76187 0 203700 -388.77266 -388.77266 -9.7322524 -13.641644 -5.9675748 -9.5875386 -388.77266 0 203800 -388.77275 -388.77275 0.7940826 4.040566 -1.9784831 0.32016487 -388.77275 0 203900 -388.77276 -388.77276 -0.026962587 -0.052799221 0.21784997 -0.24593851 -388.77276 0 204000 -388.77276 -388.77276 -0.50796709 -0.57331436 -0.44745325 -0.50313367 -388.77276 0 204096 -388.77276 -388.77276 0.0005123949 0.00021685321 -0.0011806856 0.0025010171 -388.77276 0 Loop time of 0.903129 on 1 procs for 490 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.761867077 -388.772756271 -388.772756271 Force two-norm initial, final = 1.13899 1.11775e-05 Force max component initial, final = 1.00156 2.97887e-06 Final line search alpha, max atom move = 1 2.97887e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69314 | 0.69314 | 0.69314 | 0.0 | 76.75 Neigh | 0.10907 | 0.10907 | 0.10907 | 0.0 | 12.08 Comm | 0.016368 | 0.016368 | 0.016368 | 0.0 | 1.81 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.06 Other | | 0.0839 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 129 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204096 -388.68931 -388.68931 379.24465 319.65764 109.88055 708.19575 -388.68931 0 204100 -388.69133 -388.69133 -196.5752 -438.44762 -767.44091 616.16293 -388.69133 0 204200 -388.6993 -388.6993 -9.3337386 3.9437395 -14.292021 -17.652935 -388.6993 0 204300 -388.69955 -388.69955 -0.87127747 -1.8542343 -0.84997618 0.090378062 -388.69955 0 204400 -388.69956 -388.69956 -2.60937 -2.7813025 -2.1337615 -2.913046 -388.69956 0 204500 -388.69956 -388.69956 0.27315175 0.32142976 0.17313501 0.32489048 -388.69956 0 204600 -388.69956 -388.69956 0.018519678 0.044914684 -0.049958858 0.060603208 -388.69956 0 204700 -388.69956 -388.69956 0.01152852 0.0073728074 0.0090874439 0.018125308 -388.69956 0 204797 -388.69956 -388.69956 -0.0093153622 -0.0040301532 -0.01206658 -0.011849353 -388.69956 0 Loop time of 1.25952 on 1 procs for 701 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.689306727 -388.699559752 -388.699559752 Force two-norm initial, final = 0.972613 2.61885e-05 Force max component initial, final = 0.844221 1.44006e-05 Final line search alpha, max atom move = 1 1.44006e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92836 | 0.92836 | 0.92836 | 0.0 | 73.71 Neigh | 0.12137 | 0.12137 | 0.12137 | 0.0 | 9.64 Comm | 0.086351 | 0.086351 | 0.086351 | 0.0 | 6.86 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.06 Other | | 0.1225 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204797 -388.63816 -388.63816 314.60785 314.60277 100.85189 528.3689 -388.63816 0 204800 -388.63863 -388.63863 441.16081 448.83329 442.84509 431.80405 -388.63863 0 204900 -388.64907 -388.64907 -63.406229 -74.408962 -94.431331 -21.378394 -388.64907 0 205000 -388.64922 -388.64922 1.8053866 1.8525747 1.8522059 1.7113793 -388.64922 0 205100 -388.64923 -388.64923 1.2024024 3.2062764 1.7498305 -1.3488998 -388.64923 0 205200 -388.64923 -388.64923 -0.11110694 0.37288529 0.080229233 -0.78643534 -388.64923 0 205300 -388.64923 -388.64923 -0.032212834 -0.039030847 -0.022434808 -0.035172846 -388.64923 0 205400 -388.64923 -388.64923 7.6690974e-06 -2.3417896e-05 2.3076621e-05 2.3348567e-05 -388.64923 0 205500 -388.64923 -388.64923 -8.8303489e-06 -1.0060373e-05 -9.3171015e-06 -7.1135721e-06 -388.64923 0 205600 -388.64923 -388.64923 -1.4530969e-08 2.6291353e-08 7.1321076e-08 -1.4120533e-07 -388.64923 0 205668 -388.64923 -388.64923 2.8063663e-11 -6.2576353e-09 -2.6265962e-09 8.9684225e-09 -388.64923 0 Loop time of 1.24559 on 1 procs for 871 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 = -388.638157921 -388.649232531 -388.649232531 Force two-norm initial, final = 0.774062 1.42011e-11 Force max component initial, final = 0.630479 1.06986e-11 Final line search alpha, max atom move = 1 1.06986e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86312 | 0.86312 | 0.86312 | 0.0 | 69.29 Neigh | 0.1648 | 0.1648 | 0.1648 | 0.0 | 13.23 Comm | 0.056548 | 0.056548 | 0.056548 | 0.0 | 4.54 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.08 Other | | 0.1599 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205668 -388.61001 -388.61001 262.36562 300.45622 68.666686 417.97397 -388.61001 0 205700 -388.61599 -388.61599 165.78764 175.47385 127.70821 194.18086 -388.61599 0 205800 -388.61711 -388.61711 -1.1918429 -1.2840707 -1.2458033 -1.0456547 -388.61711 0 205900 -388.61712 -388.61712 -0.75919321 -1.2138025 -0.87660642 -0.18717067 -388.61712 0 206000 -388.61713 -388.61713 0.043800646 -1.024157 -0.15948985 1.3150487 -388.61713 0 206100 -388.61713 -388.61713 -0.1127227 -0.27577716 0.1092385 -0.17162942 -388.61713 0 206200 -388.61713 -388.61713 -0.018534396 -0.0022933244 0.00017196075 -0.053481823 -388.61713 0 206300 -388.61713 -388.61713 -0.030965954 -0.045888184 -0.02799669 -0.019012987 -388.61713 0 206400 -388.61713 -388.61713 0.06735887 0.053618803 0.059379891 0.089077916 -388.61713 0 206500 -388.61713 -388.61713 -0.00030658833 -0.00033066896 -0.00029985579 -0.00028924025 -388.61713 0 206600 -388.61713 -388.61713 -8.8514743e-05 -0.00011309073 -4.2462284e-05 -0.00010999122 -388.61713 0 206700 -388.61713 -388.61713 -2.0193152e-08 -5.3247595e-07 1.1091751e-06 -6.3727862e-07 -388.61713 0 206800 -388.61713 -388.61713 4.1168157e-08 4.6363614e-08 4.2101822e-08 3.5039034e-08 -388.61713 0 206900 -388.61713 -388.61713 -2.8416897e-09 -3.1772779e-09 -3.3070243e-09 -2.0407668e-09 -388.61713 0 206914 -388.61713 -388.61713 7.5484238e-11 -3.5979092e-10 -1.0602532e-10 6.9226895e-10 -388.61713 0 Loop time of 1.54397 on 1 procs for 1246 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610005769 -388.617125439 -388.617125439 Force two-norm initial, final = 0.642877 2.16491e-12 Force max component initial, final = 0.499335 8.26931e-13 Final line search alpha, max atom move = 1 8.26931e-13 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2446 | 1.2446 | 1.2446 | 0.0 | 80.61 Neigh | 0.049955 | 0.049955 | 0.049955 | 0.0 | 3.24 Comm | 0.034403 | 0.034403 | 0.034403 | 0.0 | 2.23 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.02 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.09 Other | | 0.2133 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206914 -388.59722 -388.59722 336.73105 428.84792 90.455352 490.88988 -388.59722 0 207000 -388.61329 -388.61329 37.844102 35.00574 35.751408 42.775158 -388.61329 0 207100 -388.61581 -388.61581 -8.1599488 11.570923 -26.562692 -9.4880771 -388.61581 0 207200 -388.61623 -388.61623 -2.160163 -1.7246992 -4.7170167 -0.038773093 -388.61623 0 207300 -388.61625 -388.61625 0.68404833 0.056616158 1.4480311 0.5474977 -388.61625 0 207400 -388.61625 -388.61625 -0.30320654 -0.53008092 -0.20334639 -0.17619231 -388.61625 0 207500 -388.61625 -388.61625 -0.22158061 -0.15152164 -0.096504981 -0.41671522 -388.61625 0 207600 -388.61625 -388.61625 -0.33504175 -0.15560821 -0.2361381 -0.61337894 -388.61625 0 207700 -388.61625 -388.61625 -0.023831646 -0.021068166 -0.0240003 -0.026426473 -388.61625 0 207800 -388.61625 -388.61625 -0.020857221 -0.016652439 -0.020973383 -0.024945842 -388.61625 0 207863 -388.61625 -388.61625 -0.017556424 -0.022555246 -0.04143975 0.011325723 -388.61625 0 Loop time of 0.930468 on 1 procs for 949 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597224326 -388.616250486 -388.616250486 Force two-norm initial, final = 0.802289 6.1615e-05 Force max component initial, final = 0.587017 4.97147e-05 Final line search alpha, max atom move = 1 4.97147e-05 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72566 | 0.72566 | 0.72566 | 0.0 | 77.99 Neigh | 0.087309 | 0.087309 | 0.087309 | 0.0 | 9.38 Comm | 0.029356 | 0.029356 | 0.029356 | 0.0 | 3.15 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.11 Other | | 0.08691 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 161 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 : 207863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207863 -388.62644 -388.62644 193.38117 181.56715 135.51383 263.06254 -388.62644 0 207900 -388.62795 -388.62795 -5.5509363 2.973932 -13.216387 -6.4103543 -388.62795 0 208000 -388.62817 -388.62817 -7.2464952 -6.3113646 -7.1819155 -8.2462055 -388.62817 0 208100 -388.62817 -388.62817 -0.86192648 -0.37730148 -0.58624689 -1.6222311 -388.62817 0 208200 -388.62817 -388.62817 -0.18365408 0.047872948 -0.40943366 -0.18940152 -388.62817 0 208300 -388.62817 -388.62817 -0.17247792 -0.15914542 -0.19705932 -0.16122902 -388.62817 0 208400 -388.62817 -388.62817 0.0061120421 -0.0069296582 0.016224238 0.0090415465 -388.62817 0 208482 -388.62817 -388.62817 -3.0122741e-05 -0.00045967063 -9.1331e-05 0.00046063341 -388.62817 0 Loop time of 0.944616 on 1 procs for 619 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626444873 -388.628171762 -388.628171762 Force two-norm initial, final = 0.422932 8.08309e-07 Force max component initial, final = 0.315424 5.52422e-07 Final line search alpha, max atom move = 1 5.52422e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77916 | 0.77916 | 0.77916 | 0.0 | 82.48 Neigh | 0.036803 | 0.036803 | 0.036803 | 0.0 | 3.90 Comm | 0.033591 | 0.033591 | 0.033591 | 0.0 | 3.56 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.08 Other | | 0.09423 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208482 -388.63511 -388.63511 108.845 100.67847 88.377727 137.4788 -388.63511 0 208500 -388.63541 -388.63541 -29.880864 -27.612934 -22.577746 -39.451912 -388.63541 0 208600 -388.6355 -388.6355 2.4472307 1.9160825 2.505465 2.9201446 -388.6355 0 208700 -388.6355 -388.6355 -0.1987197 -0.38239952 0.015101073 -0.22886065 -388.6355 0 208800 -388.6355 -388.6355 -0.15863817 -0.29992918 -0.39859702 0.22261169 -388.6355 0 208900 -388.6355 -388.6355 0.033917393 0.017362607 0.20464865 -0.12025908 -388.6355 0 208966 -388.6355 -388.6355 0.0083685835 0.07667565 -0.016992448 -0.034577452 -388.6355 0 Loop time of 0.782787 on 1 procs for 484 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635108096 -388.63550241 -388.63550241 Force two-norm initial, final = 0.233421 0.000114012 Force max component initial, final = 0.164938 9.20101e-05 Final line search alpha, max atom move = 1 9.20101e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58663 | 0.58663 | 0.58663 | 0.0 | 74.94 Neigh | 0.065125 | 0.065125 | 0.065125 | 0.0 | 8.32 Comm | 0.014236 | 0.014236 | 0.014236 | 0.0 | 1.82 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.016709 | 0.016709 | 0.016709 | 0.0 | 2.13 Other | | 0.09998 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208966 -388.63341 -388.63341 -15.66516 -19.417143 -4.2032969 -23.375039 -388.63341 0 209000 -388.63342 -388.63342 -3.8299958 -2.5527903 -1.4166999 -7.5204972 -388.63342 0 209100 -388.63342 -388.63342 0.02204796 0.022244057 0.025885737 0.018014085 -388.63342 0 209200 -388.63342 -388.63342 0.084183903 -0.0037076812 0.19109692 0.065162467 -388.63342 0 209273 -388.63342 -388.63342 -0.0092260975 -0.011020113 -0.017160869 0.00050268892 -388.63342 0 Loop time of 0.231058 on 1 procs for 307 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.633406468 -388.633418056 -388.633418056 Force two-norm initial, final = 0.0373604 2.51055e-05 Force max component initial, final = 0.0280513 2.0593e-05 Final line search alpha, max atom move = 1 2.0593e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19681 | 0.19681 | 0.19681 | 0.0 | 85.18 Neigh | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.53 Comm | 0.007462 | 0.007462 | 0.007462 | 0.0 | 3.23 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.14 Other | | 0.02519 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 209273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209273 -388.62266 -388.62266 -149.9657 -139.41338 -121.68942 -188.79431 -388.62266 0 209300 -388.62335 -388.62335 -76.355651 -127.39171 -44.603945 -57.071296 -388.62335 0 209400 -388.62355 -388.62355 4.7039144 5.9811206 4.8049385 3.3256841 -388.62355 0 209500 -388.62356 -388.62356 -0.90502046 -0.98409712 -1.442949 -0.28801529 -388.62356 0 209600 -388.62356 -388.62356 -0.71945582 -1.1166194 -0.38800344 -0.65374457 -388.62356 0 209700 -388.62356 -388.62356 0.2347834 0.49278772 0.093832862 0.11772963 -388.62356 0 209800 -388.62356 -388.62356 0.11258794 0.051870953 0.195143 0.090749879 -388.62356 0 209900 -388.62356 -388.62356 0.040449165 0.046715857 0.028865472 0.045766165 -388.62356 0 209977 -388.62356 -388.62356 0.0013796336 0.029181267 -0.0049292828 -0.020113084 -388.62356 0 Loop time of 0.713016 on 1 procs for 704 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.622662621 -388.623559551 -388.623559551 Force two-norm initial, final = 0.321453 4.36747e-05 Force max component initial, final = 0.226554 3.50048e-05 Final line search alpha, max atom move = 1 3.50048e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60578 | 0.60578 | 0.60578 | 0.0 | 84.96 Neigh | 0.02646 | 0.02646 | 0.02646 | 0.0 | 3.71 Comm | 0.019518 | 0.019518 | 0.019518 | 0.0 | 2.74 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.11 Other | | 0.06033 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209977 -388.60872 -388.60872 -210.09744 -205.66329 -135.41591 -289.21313 -388.60872 0 210000 -388.61072 -388.61072 -10.164137 -38.799892 45.903404 -37.595922 -388.61072 0 210100 -388.6146 -388.6146 -5.4906104 -14.268217 0.88324854 -3.0868629 -388.6146 0 210200 -388.61472 -388.61472 -0.94143361 -2.4171668 0.31243372 -0.7195677 -388.61472 0 210300 -388.61473 -388.61473 -3.792561 -5.5698641 -1.6448444 -4.1629746 -388.61473 0 210400 -388.61473 -388.61473 0.20785467 0.22056764 0.23648704 0.16650931 -388.61473 0 210500 -388.61473 -388.61473 0.0075642468 0.012261591 0.0047875069 0.0056436426 -388.61473 0 210520 -388.61473 -388.61473 0.001966681 -0.0071459016 -0.013605733 0.026651677 -388.61473 0 Loop time of 0.753617 on 1 procs for 543 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 = -388.608717507 -388.614727817 -388.614727817 Force two-norm initial, final = 0.462773 3.81404e-05 Force max component initial, final = 0.346905 3.19679e-05 Final line search alpha, max atom move = 1 3.19679e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57714 | 0.57714 | 0.57714 | 0.0 | 76.58 Neigh | 0.054899 | 0.054899 | 0.054899 | 0.0 | 7.28 Comm | 0.04275 | 0.04275 | 0.04275 | 0.0 | 5.67 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.08 Other | | 0.07812 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210520 -388.6167 -388.6167 -384.05003 -474.96298 -114.40808 -562.77905 -388.6167 0 210600 -388.62689 -388.62689 -97.351167 -110.69619 -98.758894 -82.598421 -388.62689 0 210700 -388.62791 -388.62791 2.366405 2.5693703 2.378589 2.1512558 -388.62791 0 210800 -388.62805 -388.62805 -0.78720201 -0.94884728 -0.55744614 -0.85531262 -388.62805 0 210900 -388.62806 -388.62806 -0.88830218 -1.0422453 -0.98712625 -0.63553496 -388.62806 0 211000 -388.62806 -388.62806 -0.022019885 -0.084920789 -0.027094949 0.045956084 -388.62806 0 211100 -388.62806 -388.62806 -0.066203417 -0.10897146 -0.028554032 -0.061084757 -388.62806 0 211200 -388.62806 -388.62806 -0.0053014338 -0.0049165911 -0.0068222152 -0.0041654952 -388.62806 0 211300 -388.62806 -388.62806 -2.0112527e-05 -0.0043918978 0.0062991671 -0.0019676069 -388.62806 0 211372 -388.62806 -388.62806 6.0079684e-05 -0.00011505256 0.00051588678 -0.00022059517 -388.62806 0 Loop time of 1.35172 on 1 procs for 852 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616703868 -388.628056955 -388.628056955 Force two-norm initial, final = 0.905987 6.94553e-07 Force max component initial, final = 0.673968 6.16565e-07 Final line search alpha, max atom move = 1 6.16565e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.14 | 1.14 | 1.14 | 0.0 | 84.34 Neigh | 0.07083 | 0.07083 | 0.07083 | 0.0 | 5.24 Comm | 0.038971 | 0.038971 | 0.038971 | 0.0 | 2.88 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.07 Other | | 0.1008 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211372 -388.65621 -388.65621 -341.08642 -317.15242 -87.258682 -618.84817 -388.65621 0 211400 -388.66507 -388.66507 3.4418537 -14.419499 27.203795 -2.4587351 -388.66507 0 211500 -388.66665 -388.66665 -2.2051598 -1.0383236 -3.0286508 -2.5485051 -388.66665 0 211600 -388.66668 -388.66668 -0.90186315 -0.8397844 -1.1537124 -0.71209267 -388.66668 0 211700 -388.66668 -388.66668 -0.36109574 -0.91863916 0.1183754 -0.28302345 -388.66668 0 211800 -388.66668 -388.66668 -0.22138256 0.61022468 -2.0798622 0.80548983 -388.66668 0 211900 -388.66668 -388.66668 -0.049524394 0.046364933 -0.36531674 0.17037862 -388.66668 0 212000 -388.66668 -388.66668 0.0027686088 -0.027758241 0.060870269 -0.024806202 -388.66668 0 212100 -388.66668 -388.66668 6.8279015e-05 -0.0031237737 0.0041629126 -0.00083430187 -388.66668 0 212200 -388.66668 -388.66668 0.00039421396 0.00025955261 0.00041406963 0.00050901963 -388.66668 0 212300 -388.66668 -388.66668 -7.6050683e-09 -3.6385667e-07 8.5142904e-08 2.5589856e-07 -388.66668 0 212363 -388.66668 -388.66668 1.4968379e-07 1.2470418e-07 1.4444302e-07 1.7990416e-07 -388.66668 0 Loop time of 1.51111 on 1 procs for 991 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.656206673 -388.666680755 -388.666680755 Force two-norm initial, final = 0.857065 3.13827e-10 Force max component initial, final = 0.739866 2.15141e-10 Final line search alpha, max atom move = 1 2.15141e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2805 | 1.2805 | 1.2805 | 0.0 | 84.74 Neigh | 0.040842 | 0.040842 | 0.040842 | 0.0 | 2.70 Comm | 0.041447 | 0.041447 | 0.041447 | 0.0 | 2.74 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.08 Other | | 0.1469 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212363 -388.71613 -388.71613 -351.81982 -315.6174 -106.78581 -633.05624 -388.71613 0 212400 -388.7261 -388.7261 15.217852 129.13919 44.430536 -127.91617 -388.7261 0 212500 -388.72798 -388.72798 -6.6878496 -9.5258872 -8.1117126 -2.425949 -388.72798 0 212600 -388.72809 -388.72809 -5.0095844 -8.0071888 -4.1012347 -2.9203296 -388.72809 0 212700 -388.72809 -388.72809 -0.13099943 -0.41457415 -0.29258046 0.31415631 -388.72809 0 212800 -388.72809 -388.72809 -0.16262905 -0.064208376 -0.32037013 -0.10330863 -388.72809 0 212900 -388.72809 -388.72809 -0.12526804 -0.3150357 0.11112271 -0.17189113 -388.72809 0 213000 -388.72809 -388.72809 -0.24891173 -0.4108591 -0.23922938 -0.096646716 -388.72809 0 213100 -388.72809 -388.72809 -0.018542392 -0.014537974 -0.018940776 -0.022148425 -388.72809 0 213200 -388.72809 -388.72809 -4.5999844e-05 -6.0153393e-05 0.00017260581 -0.00025045194 -388.72809 0 213300 -388.72809 -388.72809 -2.3386308e-05 -4.6637705e-05 -6.0218351e-06 -1.7499383e-05 -388.72809 0 213400 -388.72809 -388.72809 -1.4519071e-07 3.3716229e-08 -5.0045343e-07 3.1165075e-08 -388.72809 0 213500 -388.72809 -388.72809 -1.4144674e-08 -1.3223342e-08 -1.2529359e-08 -1.668132e-08 -388.72809 0 213529 -388.72809 -388.72809 4.1462526e-09 4.1988386e-09 4.5648038e-09 3.6751153e-09 -388.72809 0 Loop time of 1.81306 on 1 procs for 1166 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.716133453 -388.728093626 -388.728093626 Force two-norm initial, final = 0.88075 1.10183e-11 Force max component initial, final = 0.755987 5.44347e-12 Final line search alpha, max atom move = 1 5.44347e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4771 | 1.4771 | 1.4771 | 0.0 | 81.47 Neigh | 0.11247 | 0.11247 | 0.11247 | 0.0 | 6.20 Comm | 0.044158 | 0.044158 | 0.044158 | 0.0 | 2.44 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.06 Other | | 0.1779 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 204 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213529 -388.80041 -388.80041 -289.22258 -281.25709 -115.82457 -470.58607 -388.80041 0 213600 -388.80878 -388.80878 16.897569 17.359366 17.22481 16.108533 -388.80878 0 213700 -388.80901 -388.80901 1.0811176 0.78269038 1.8639435 0.59671887 -388.80901 0 213800 -388.80902 -388.80902 0.22131985 2.6535116 -1.9438893 -0.045662751 -388.80902 0 213900 -388.80902 -388.80902 0.22315587 0.12277946 0.34241346 0.20427467 -388.80902 0 214000 -388.80902 -388.80902 -0.042649041 -0.15337268 -0.0096636992 0.035089253 -388.80902 0 214059 -388.80902 -388.80902 0.00034701083 0.00034636888 0.00057507406 0.00011958954 -388.80902 0 Loop time of 0.518491 on 1 procs for 530 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.800408197 -388.809020455 -388.809020455 Force two-norm initial, final = 0.70432 9.38483e-07 Force max component initial, final = 0.5613 6.85309e-07 Final line search alpha, max atom move = 1 6.85309e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38912 | 0.38912 | 0.38912 | 0.0 | 75.05 Neigh | 0.046029 | 0.046029 | 0.046029 | 0.0 | 8.88 Comm | 0.039625 | 0.039625 | 0.039625 | 0.0 | 7.64 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.11 Other | | 0.04304 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214059 -388.89469 -388.89469 -367.19508 -292.99504 -220.48552 -588.10468 -388.89469 0 214100 -388.90432 -388.90432 -34.554464 -34.544222 -38.726521 -30.392648 -388.90432 0 214200 -388.90579 -388.90579 3.9590146 -0.91769181 2.0031223 10.791613 -388.90579 0 214300 -388.90589 -388.90589 -0.077454058 0.11593218 -0.1967209 -0.15157346 -388.90589 0 214400 -388.90589 -388.90589 -0.31362967 -0.20875947 -0.3538161 -0.37831343 -388.90589 0 214500 -388.90589 -388.90589 0.016698113 0.013450837 0.020421248 0.016222255 -388.90589 0 214600 -388.90589 -388.90589 -0.0003320721 -0.00042541352 -0.00079269951 0.00022189672 -388.90589 0 214700 -388.90589 -388.90589 -2.0241032e-05 1.2148034e-05 0.00016013674 -0.00023300787 -388.90589 0 214800 -388.90589 -388.90589 3.9299294e-06 5.9030856e-06 4.4545593e-06 1.4321434e-06 -388.90589 0 214900 -388.90589 -388.90589 -1.0826128e-09 -3.344475e-09 9.9370417e-11 -2.7337357e-12 -388.90589 0 214906 -388.90589 -388.90589 -5.3618564e-08 -5.3753494e-08 -3.4460971e-08 -7.2641226e-08 -388.90589 0 Loop time of 0.702975 on 1 procs for 847 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.894685974 -388.905892906 -388.905892906 Force two-norm initial, final = 0.8674 1.15436e-10 Force max component initial, final = 0.700892 8.65688e-11 Final line search alpha, max atom move = 1 8.65688e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55025 | 0.55025 | 0.55025 | 0.0 | 78.27 Neigh | 0.057594 | 0.057594 | 0.057594 | 0.0 | 8.19 Comm | 0.024595 | 0.024595 | 0.024595 | 0.0 | 3.50 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.13 Other | | 0.06947 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214906 -389.0143 -389.0143 -487.5586 -338.31188 -197.1633 -927.20062 -389.0143 0 215000 -389.02893 -389.02893 13.176459 19.894952 18.53298 1.1014442 -389.02893 0 215100 -389.02901 -389.02901 -2.3607453 -0.90611053 -3.174252 -3.0018734 -389.02901 0 215200 -389.02901 -389.02901 0.040069981 0.033423381 -0.029007186 0.11579375 -389.02901 0 215300 -389.02901 -389.02901 7.4052049e-05 0.010958426 -0.016009051 0.0052727807 -389.02901 0 215310 -389.02901 -389.02901 0.00067452731 -0.001661372 0.0039436956 -0.0002587416 -389.02901 0 Loop time of 0.548303 on 1 procs for 404 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014296566 -389.029014187 -389.029014187 Force two-norm initial, final = 1.23991 1.271e-05 Force max component initial, final = 1.10377 4.6897e-06 Final line search alpha, max atom move = 1 4.6897e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37526 | 0.37526 | 0.37526 | 0.0 | 68.44 Neigh | 0.11052 | 0.11052 | 0.11052 | 0.0 | 20.16 Comm | 0.02881 | 0.02881 | 0.02881 | 0.0 | 5.25 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.07 Other | | 0.03321 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 120 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215310 -389.15105 -389.15105 -342.16404 -138.87222 -95.927793 -791.6921 -389.15105 0 215400 -389.16047 -389.16047 -1.5203373 -10.158454 19.309587 -13.712145 -389.16047 0 215500 -389.16065 -389.16065 -2.9758793 -7.5049769 -1.7366766 0.31401555 -389.16065 0 215600 -389.16065 -389.16065 -0.60065243 -1.1555888 -0.80157595 0.15520742 -389.16065 0 215700 -389.16065 -389.16065 0.1921594 0.18592376 0.26653653 0.12401789 -389.16065 0 215800 -389.16065 -389.16065 -0.05966844 -0.021403649 -0.04892006 -0.10868161 -389.16065 0 215900 -389.16065 -389.16065 -0.071771726 -0.073865883 -0.095424093 -0.046025203 -389.16065 0 216000 -389.16065 -389.16065 -0.00032168095 0.0060494691 0.00069693765 -0.0077114496 -389.16065 0 216058 -389.16065 -389.16065 0.0032843705 0.0035395428 -0.0029132804 0.0092268491 -389.16065 0 Loop time of 0.665192 on 1 procs for 748 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 = -389.151048887 -389.160651878 -389.160651878 Force two-norm initial, final = 1.01031 2.5385e-05 Force max component initial, final = 0.941472 1.09748e-05 Final line search alpha, max atom move = 1 1.09748e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54662 | 0.54662 | 0.54662 | 0.0 | 82.17 Neigh | 0.034335 | 0.034335 | 0.034335 | 0.0 | 5.16 Comm | 0.020674 | 0.020674 | 0.020674 | 0.0 | 3.11 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.12 Other | | 0.06265 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216058 -389.27877 -389.27877 -259.14746 -65.208085 -54.491947 -657.74234 -389.27877 0 216100 -389.28586 -389.28586 -7.3754838 -42.363592 45.141974 -24.904833 -389.28586 0 216200 -389.28617 -389.28617 14.640769 13.2706 9.7841649 20.867542 -389.28617 0 216300 -389.28618 -389.28618 0.90654979 1.8455999 0.75402276 0.12002667 -389.28618 0 216400 -389.28618 -389.28618 0.45725508 0.40087628 0.70325309 0.26763587 -389.28618 0 216500 -389.28618 -389.28618 0.02829434 0.083291065 0.0062438858 -0.0046519306 -389.28618 0 216600 -389.28618 -389.28618 -0.026365833 -0.024714295 -0.018366923 -0.03601628 -389.28618 0 216700 -389.28618 -389.28618 0.0010218915 0.0038280807 -0.0010737234 0.00031131723 -389.28618 0 216800 -389.28618 -389.28618 -1.9215802e-06 -0.00015068831 0.00012229667 2.2626899e-05 -389.28618 0 216900 -389.28618 -389.28618 6.5848629e-09 4.9336091e-09 2.2000635e-08 -7.179655e-09 -389.28618 0 216997 -389.28618 -389.28618 1.2896322e-09 1.9871759e-09 3.2397258e-09 -1.3580051e-09 -389.28618 0 Loop time of 1.11705 on 1 procs for 939 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 = -389.278767402 -389.286181805 -389.286181805 Force two-norm initial, final = 0.838063 1.13118e-11 Force max component initial, final = 0.781705 3.84857e-12 Final line search alpha, max atom move = 1 3.84857e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92692 | 0.92692 | 0.92692 | 0.0 | 82.98 Neigh | 0.039246 | 0.039246 | 0.039246 | 0.0 | 3.51 Comm | 0.02461 | 0.02461 | 0.02461 | 0.0 | 2.20 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.09 Other | | 0.1251 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216997 -389.39477 -389.39477 -238.35191 -87.589896 -70.937545 -556.52828 -389.39477 0 217000 -389.39533 -389.39533 321.80513 142.75181 119.03515 703.62841 -389.39533 0 217100 -389.40044 -389.40044 -18.856332 -47.007088 -26.35005 16.788141 -389.40044 0 217200 -389.40048 -389.40048 -1.2223316 -1.3420342 -1.1110854 -1.2138751 -389.40048 0 217300 -389.40048 -389.40048 0.025908198 0.023971545 -0.0019084781 0.055661526 -389.40048 0 217400 -389.40048 -389.40048 -0.00010559043 -0.00069396834 -0.0012266946 0.0016038917 -389.40048 0 217500 -389.40048 -389.40048 1.1663054e-06 1.6064889e-06 2.092743e-06 -2.0031565e-07 -389.40048 0 217553 -389.40048 -389.40048 1.1220673e-07 3.2524814e-07 -2.0138037e-07 2.1275242e-07 -389.40048 0 Loop time of 0.547041 on 1 procs for 556 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 = -389.394770878 -389.400476316 -389.400476316 Force two-norm initial, final = 0.721661 9.2334e-10 Force max component initial, final = 0.661106 3.86142e-10 Final line search alpha, max atom move = 1 3.86142e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41513 | 0.41513 | 0.41513 | 0.0 | 75.89 Neigh | 0.062837 | 0.062837 | 0.062837 | 0.0 | 11.49 Comm | 0.015147 | 0.015147 | 0.015147 | 0.0 | 2.77 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.10 Other | | 0.05326 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217553 -389.49083 -389.49083 -96.280491 55.358322 -7.6978474 -336.50195 -389.49083 0 217600 -389.49359 -389.49359 -41.102199 -106.87874 -1.6552868 -14.772568 -389.49359 0 217700 -389.49365 -389.49365 -1.0202311 -0.19914361 -1.8460839 -1.0154657 -389.49365 0 217800 -389.49366 -389.49366 -0.77556288 0.051589368 -0.54129606 -1.836982 -389.49366 0 217900 -389.49366 -389.49366 -0.19245932 -0.1710477 -0.21073992 -0.19559034 -389.49366 0 218000 -389.49366 -389.49366 0.0072189462 0.0082942389 0.0059615222 0.0074010774 -389.49366 0 218100 -389.49366 -389.49366 1.1569258e-05 5.3277018e-06 3.9150067e-05 -9.7699963e-06 -389.49366 0 218200 -389.49366 -389.49366 -1.9983465e-07 -2.0276758e-06 1.1038756e-05 -9.6105846e-06 -389.49366 0 218300 -389.49366 -389.49366 5.1366616e-08 4.0322793e-07 1.3174427e-07 -3.8087235e-07 -389.49366 0 218383 -389.49366 -389.49366 2.3937743e-08 4.3399848e-08 1.9162643e-08 9.2507382e-09 -389.49366 0 Loop time of 0.585577 on 1 procs for 830 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490833881 -389.493661285 -389.493661285 Force two-norm initial, final = 0.445564 5.79436e-11 Force max component initial, final = 0.399575 5.15126e-11 Final line search alpha, max atom move = 1 5.15126e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49429 | 0.49429 | 0.49429 | 0.0 | 84.41 Neigh | 0.016038 | 0.016038 | 0.016038 | 0.0 | 2.74 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 3.12 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.13 Other | | 0.05605 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218383 -389.55596 -389.55596 -50.159495 93.062223 41.601099 -285.14181 -389.55596 0 218400 -389.55706 -389.55706 -5.0746452 -8.6051051 3.832767 -10.451598 -389.55706 0 218500 -389.5572 -389.5572 -2.6163135 -10.477164 3.1257556 -0.4975325 -389.5572 0 218600 -389.55721 -389.55721 -1.6418463 -0.87579692 -3.2234205 -0.82632161 -389.55721 0 218700 -389.55721 -389.55721 -0.0034130531 -0.0042648728 -0.0036627906 -0.0023114961 -389.55721 0 218761 -389.55721 -389.55721 -0.0034327874 0.0058501353 -0.025409016 0.0092605184 -389.55721 0 Loop time of 0.54008 on 1 procs for 378 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.555957371 -389.557205731 -389.557205731 Force two-norm initial, final = 0.377243 3.40793e-05 Force max component initial, final = 0.338522 3.01623e-05 Final line search alpha, max atom move = 1 3.01623e-05 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45822 | 0.45822 | 0.45822 | 0.0 | 84.84 Neigh | 0.031013 | 0.031013 | 0.031013 | 0.0 | 5.74 Comm | 0.0091972 | 0.0091972 | 0.0091972 | 0.0 | 1.70 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.06 Other | | 0.04123 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218761 -389.58649 -389.58649 -14.138191 46.679388 71.954232 -161.04819 -389.58649 0 218800 -389.58673 -389.58673 -0.20333634 -1.1104732 0.07489546 0.42556876 -389.58673 0 218900 -389.58675 -389.58675 -0.18208316 -0.29578084 -0.1236128 -0.12685584 -389.58675 0 219000 -389.58675 -389.58675 -0.23254992 -0.14082224 -0.13681135 -0.42001618 -389.58675 0 219100 -389.58675 -389.58675 -0.012634005 0.012324209 -0.0085942962 -0.041631929 -389.58675 0 219146 -389.58675 -389.58675 2.1596388e-05 -5.1255575e-05 -0.00034081244 0.00045685718 -389.58675 0 Loop time of 0.574088 on 1 procs for 385 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.586494849 -389.586748067 -389.586748067 Force two-norm initial, final = 0.220147 2.49701e-06 Force max component initial, final = 0.191182 5.42444e-07 Final line search alpha, max atom move = 1 5.42444e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46521 | 0.46521 | 0.46521 | 0.0 | 81.03 Neigh | 0.026977 | 0.026977 | 0.026977 | 0.0 | 4.70 Comm | 0.034074 | 0.034074 | 0.034074 | 0.0 | 5.94 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.07 Other | | 0.04735 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219146 -389.5875 -389.5875 55.599812 15.377133 96.171942 55.250362 -389.5875 0 219200 -389.58758 -389.58758 2.9534283 6.200857 -1.0899524 3.7493804 -389.58758 0 219300 -389.58758 -389.58758 0.15044382 0.078760678 0.19175033 0.18082044 -389.58758 0 219400 -389.58758 -389.58758 0.21011648 0.13034418 0.15109066 0.34891461 -389.58758 0 219500 -389.58758 -389.58758 -0.058958984 -0.0445756 -0.086759951 -0.045541402 -389.58758 0 219600 -389.58758 -389.58758 -6.8931895e-05 -0.0022958936 0.0022753813 -0.00018628342 -389.58758 0 219700 -389.58758 -389.58758 -1.1930347e-06 -1.2652269e-05 -6.9612872e-06 1.6034452e-05 -389.58758 0 219800 -389.58758 -389.58758 -3.7745878e-08 8.9103941e-07 -2.3695926e-06 1.3653156e-06 -389.58758 0 219900 -389.58758 -389.58758 3.3728264e-08 3.4504026e-08 2.4332746e-08 4.2348021e-08 -389.58758 0 219936 -389.58758 -389.58758 3.5335044e-08 3.3136063e-08 4.2976299e-08 2.989277e-08 -389.58758 0 Loop time of 0.786383 on 1 procs for 790 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587501789 -389.58757981 -389.58757981 Force two-norm initial, final = 0.136492 7.64958e-11 Force max component initial, final = 0.114163 5.10148e-11 Final line search alpha, max atom move = 1 5.10148e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69358 | 0.69358 | 0.69358 | 0.0 | 88.20 Neigh | 0.003895 | 0.003895 | 0.003895 | 0.0 | 0.50 Comm | 0.030104 | 0.030104 | 0.030104 | 0.0 | 3.83 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.10 Other | | 0.05786 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 219936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219936 -389.56453 -389.56453 99.175041 -9.230895 100.59885 206.15717 -389.56453 0 220000 -389.56503 -389.56503 -7.9083587 -4.5504936 -2.4874917 -16.687091 -389.56503 0 220100 -389.56504 -389.56504 3.5087286 3.5206696 2.4494233 4.5560929 -389.56504 0 220200 -389.56504 -389.56504 0.04509513 0.033425513 0.08879755 0.013062327 -389.56504 0 220300 -389.56504 -389.56504 -6.0639979e-05 -3.9779087e-05 -0.00036135222 0.00021921137 -389.56504 0 220332 -389.56504 -389.56504 0.0016517341 0.0019549404 0.0020874178 0.00091284397 -389.56504 0 Loop time of 0.481763 on 1 procs for 396 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564533678 -389.56504423 -389.56504423 Force two-norm initial, final = 0.282857 4.33674e-06 Force max component initial, final = 0.24474 2.47825e-06 Final line search alpha, max atom move = 1 2.47825e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40497 | 0.40497 | 0.40497 | 0.0 | 84.06 Neigh | 0.018451 | 0.018451 | 0.018451 | 0.0 | 3.83 Comm | 0.010766 | 0.010766 | 0.010766 | 0.0 | 2.23 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.09 Other | | 0.04708 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220332 -389.52565 -389.52565 22.285772 -4.0326648 -102.37312 173.2631 -389.52565 0 220400 -389.52609 -389.52609 -1.4900448 -2.2301682 -0.36275214 -1.877214 -389.52609 0 220500 -389.52609 -389.52609 -0.13698106 -0.13515666 -0.14105248 -0.13473405 -389.52609 0 220600 -389.52609 -389.52609 -0.42444382 -0.38463354 -0.54351529 -0.34518263 -389.52609 0 220700 -389.52609 -389.52609 -0.0028029056 0.050442779 -0.10593491 0.047083412 -389.52609 0 220800 -389.52609 -389.52609 -0.0028521567 -0.0031887534 -0.0025246347 -0.0028430821 -389.52609 0 220900 -389.52609 -389.52609 -1.1234064e-06 6.6195501e-06 -1.0530854e-05 5.4108496e-07 -389.52609 0 220935 -389.52609 -389.52609 1.8059723e-06 -9.0721259e-06 1.5606443e-05 -1.1163998e-06 -389.52609 0 Loop time of 0.653457 on 1 procs for 603 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.525651697 -389.526092915 -389.526092915 Force two-norm initial, final = 0.248375 2.52696e-08 Force max component initial, final = 0.205714 1.85334e-08 Final line search alpha, max atom move = 1 1.85334e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5558 | 0.5558 | 0.5558 | 0.0 | 85.06 Neigh | 0.011894 | 0.011894 | 0.011894 | 0.0 | 1.82 Comm | 0.016278 | 0.016278 | 0.016278 | 0.0 | 2.49 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.10 Other | | 0.06871 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220935 -389.47703 -389.47703 59.043281 -64.417886 49.765314 191.78241 -389.47703 0 221000 -389.47789 -389.47789 14.244175 20.499441 16.491003 5.7420813 -389.47789 0 221100 -389.4779 -389.4779 -0.54134245 -1.1327611 -0.17795401 -0.31331227 -389.4779 0 221200 -389.4779 -389.4779 -0.26593036 -0.47002335 -0.37931294 0.051545229 -389.4779 0 221300 -389.4779 -389.4779 -0.056472683 -0.060224535 -0.048888832 -0.060304681 -389.4779 0 221400 -389.4779 -389.4779 -0.00054982752 -0.00049816965 -0.00076441142 -0.00038690148 -389.4779 0 221500 -389.4779 -389.4779 -2.2339432e-07 3.5461468e-06 -6.5608445e-06 2.3445147e-06 -389.4779 0 221600 -389.4779 -389.4779 -1.6815384e-06 -8.8912128e-07 -2.2211141e-06 -1.9343798e-06 -389.4779 0 221700 -389.4779 -389.4779 6.2156734e-08 2.8614331e-08 9.2505403e-08 6.5350467e-08 -389.4779 0 221724 -389.4779 -389.4779 9.3868861e-09 1.7478343e-08 6.5759893e-09 4.1063266e-09 -389.4779 0 Loop time of 0.614368 on 1 procs for 789 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477034074 -389.477898288 -389.477898288 Force two-norm initial, final = 0.270758 2.41699e-11 Force max component initial, final = 0.227714 2.07575e-11 Final line search alpha, max atom move = 1 2.07575e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51224 | 0.51224 | 0.51224 | 0.0 | 83.38 Neigh | 0.013937 | 0.013937 | 0.013937 | 0.0 | 2.27 Comm | 0.019891 | 0.019891 | 0.019891 | 0.0 | 3.24 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.13 Other | | 0.06731 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221724 -389.42169 -389.42169 61.930497 -100.40824 42.748441 243.45129 -389.42169 0 221800 -389.42271 -389.42271 2.9899675 1.4002927 4.7672869 2.8023229 -389.42271 0 221900 -389.42272 -389.42272 -0.25549723 -0.43966503 -0.010432339 -0.31639432 -389.42272 0 222000 -389.42272 -389.42272 0.0031437374 -0.014395663 0.040206805 -0.016379929 -389.42272 0 222100 -389.42272 -389.42272 0.00023046021 0.0020363548 -0.0017571067 0.00041213248 -389.42272 0 222131 -389.42272 -389.42272 0.0026147902 0.0030399379 0.0030809353 0.0017234976 -389.42272 0 Loop time of 0.562646 on 1 procs for 407 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421688722 -389.422718455 -389.422718455 Force two-norm initial, final = 0.337429 5.5542e-06 Force max component initial, final = 0.289091 3.65894e-06 Final line search alpha, max atom move = 1 3.65894e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49709 | 0.49709 | 0.49709 | 0.0 | 88.35 Neigh | 0.015869 | 0.015869 | 0.015869 | 0.0 | 2.82 Comm | 0.0097439 | 0.0097439 | 0.0097439 | 0.0 | 1.73 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.07 Other | | 0.03946 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222131 -389.36665 -389.36665 38.788539 -146.39988 32.404711 230.36078 -389.36665 0 222200 -389.36745 -389.36745 -1.6616841 -1.2906642 -2.0909491 -1.603439 -389.36745 0 222300 -389.36747 -389.36747 -1.3534033 -1.933398 -1.4915139 -0.63529801 -389.36747 0 222400 -389.36747 -389.36747 -0.013054807 -0.044235743 0.019893278 -0.014821956 -389.36747 0 222500 -389.36747 -389.36747 0.00057133201 0.075417042 -0.035725606 -0.03797744 -389.36747 0 222600 -389.36747 -389.36747 0.033091011 0.036664997 0.029752258 0.03285578 -389.36747 0 222700 -389.36747 -389.36747 5.1978729e-05 3.7527042e-05 5.4533326e-05 6.3875819e-05 -389.36747 0 222800 -389.36747 -389.36747 2.8951441e-07 -5.6298075e-07 5.3005218e-07 9.014718e-07 -389.36747 0 222818 -389.36747 -389.36747 1.9605874e-05 1.7445334e-05 2.2451738e-05 1.8920551e-05 -389.36747 0 Loop time of 0.675782 on 1 procs for 687 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 = -389.366650144 -389.367467903 -389.367467903 Force two-norm initial, final = 0.341874 4.05868e-08 Force max component initial, final = 0.273575 2.66658e-08 Final line search alpha, max atom move = 1 2.66658e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5781 | 0.5781 | 0.5781 | 0.0 | 85.55 Neigh | 0.020615 | 0.020615 | 0.020615 | 0.0 | 3.05 Comm | 0.028126 | 0.028126 | 0.028126 | 0.0 | 4.16 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.09 Other | | 0.0482 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222818 -389.31686 -389.31686 44.034387 -111.8438 28.664041 215.28292 -389.31686 0 222900 -389.31748 -389.31748 -0.51993437 1.7272438 -1.493533 -1.7935139 -389.31748 0 223000 -389.31749 -389.31749 -0.025484885 -0.042938109 -0.006342884 -0.027173661 -389.31749 0 223100 -389.31749 -389.31749 -0.0012848266 0.00097398135 0.0017165326 -0.0065449937 -389.31749 0 223200 -389.31749 -389.31749 -0.00074876748 -0.0011520433 -0.00089362506 -0.00020063406 -389.31749 0 223300 -389.31749 -389.31749 -2.0314995e-06 -3.7270552e-06 -1.8682506e-06 -4.9919254e-07 -389.31749 0 223400 -389.31749 -389.31749 -2.571771e-09 -2.0011696e-08 1.2765554e-08 -4.6917134e-10 -389.31749 0 223453 -389.31749 -389.31749 -1.8334715e-08 1.3360234e-09 -5.3581655e-08 -2.7585132e-09 -389.31749 0 Loop time of 0.624289 on 1 procs for 635 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 = -389.316857028 -389.317486244 -389.317486244 Force two-norm initial, final = 0.303202 6.43759e-11 Force max component initial, final = 0.255687 6.36446e-11 Final line search alpha, max atom move = 1 6.36446e-11 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52119 | 0.52119 | 0.52119 | 0.0 | 83.49 Neigh | 0.012602 | 0.012602 | 0.012602 | 0.0 | 2.02 Comm | 0.030559 | 0.030559 | 0.030559 | 0.0 | 4.89 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.10 Other | | 0.05922 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223453 -389.27628 -389.27628 103.42122 29.089433 39.604034 241.5702 -389.27628 0 223500 -389.27691 -389.27691 -26.886767 -30.611408 -23.816256 -26.232637 -389.27691 0 223600 -389.27695 -389.27695 -4.8117498 1.6411795 -12.991321 -3.0851083 -389.27695 0 223700 -389.27695 -389.27695 -0.030681368 -0.12989432 -0.30573347 0.34358369 -389.27695 0 223800 -389.27695 -389.27695 0.028105028 -0.055811169 0.12658677 0.013539482 -389.27695 0 223900 -389.27695 -389.27695 -9.9173263e-05 0.0019982736 -0.0015919808 -0.00070381262 -389.27695 0 224000 -389.27695 -389.27695 -4.5772483e-05 -7.2369337e-05 -7.0504663e-05 5.5565507e-06 -389.27695 0 224100 -389.27695 -389.27695 -4.3153635e-05 -5.0974748e-05 -5.2144517e-05 -2.634164e-05 -389.27695 0 224200 -389.27695 -389.27695 2.2331007e-07 3.5069396e-07 3.5792799e-07 -3.8691742e-08 -389.27695 0 224300 -389.27695 -389.27695 -8.84762e-10 1.3965387e-09 -3.5102673e-09 -5.4055738e-10 -389.27695 0 224367 -389.27695 -389.27695 -1.2864993e-08 -3.2437082e-08 -8.1148618e-09 1.9569643e-09 -389.27695 0 Loop time of 0.924981 on 1 procs for 914 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 = -389.276281261 -389.276952417 -389.276952417 Force two-norm initial, final = 0.305708 4.00672e-11 Force max component initial, final = 0.286931 3.85328e-11 Final line search alpha, max atom move = 1 3.85328e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79179 | 0.79179 | 0.79179 | 0.0 | 85.60 Neigh | 0.029505 | 0.029505 | 0.029505 | 0.0 | 3.19 Comm | 0.022154 | 0.022154 | 0.022154 | 0.0 | 2.40 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.10 Other | | 0.08042 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224367 -389.24739 -389.24739 82.504945 26.688028 18.603561 202.22325 -389.24739 0 224400 -389.24776 -389.24776 15.508188 25.67466 4.0816051 16.768298 -389.24776 0 224500 -389.2478 -389.2478 3.1533679 5.0308711 1.3382356 3.0909972 -389.2478 0 224600 -389.2478 -389.2478 0.025619417 -0.87350499 0.30572555 0.64463769 -389.2478 0 224700 -389.2478 -389.2478 -0.0072945429 -0.0055721811 -0.0086429177 -0.0076685299 -389.2478 0 224800 -389.2478 -389.2478 5.3289225e-06 4.6470212e-06 6.4073461e-06 4.9324001e-06 -389.2478 0 224819 -389.2478 -389.2478 6.5652232e-08 9.6100764e-07 -1.4062074e-05 1.3298023e-05 -389.2478 0 Loop time of 0.521934 on 1 procs for 452 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 = -389.24739149 -389.247798184 -389.247798184 Force two-norm initial, final = 0.252184 2.37286e-08 Force max component initial, final = 0.240233 1.67085e-08 Final line search alpha, max atom move = 1 1.67085e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39732 | 0.39732 | 0.39732 | 0.0 | 76.12 Neigh | 0.013802 | 0.013802 | 0.013802 | 0.0 | 2.64 Comm | 0.036973 | 0.036973 | 0.036973 | 0.0 | 7.08 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.020548 | 0.020548 | 0.020548 | 0.0 | 3.94 Other | | 0.05317 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224819 -389.22781 -389.22781 101.08421 121.68691 11.055133 170.51057 -389.22781 0 224900 -389.22806 -389.22806 0.66852098 0.26959375 -2.801038 4.5370072 -389.22806 0 225000 -389.22807 -389.22807 0.80238797 0.75589241 0.87612253 0.77514899 -389.22807 0 225100 -389.22807 -389.22807 0.019238033 -0.0096332734 0.027870891 0.039476481 -389.22807 0 225200 -389.22807 -389.22807 6.7326357e-05 0.00040302609 0.00031023087 -0.00051127789 -389.22807 0 225300 -389.22807 -389.22807 0.00024751667 0.00024668202 0.0002599366 0.00023593139 -389.22807 0 225400 -389.22807 -389.22807 -4.6393128e-06 -5.4372729e-06 -2.6145828e-06 -5.8660826e-06 -389.22807 0 Loop time of 0.540159 on 1 procs for 581 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.227808959 -389.228067967 -389.228067967 Force two-norm initial, final = 0.253879 1.00145e-08 Force max component initial, final = 0.202583 6.96959e-09 Final line search alpha, max atom move = 1 6.96959e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39836 | 0.39836 | 0.39836 | 0.0 | 73.75 Neigh | 0.059019 | 0.059019 | 0.059019 | 0.0 | 10.93 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 2.80 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.11 Other | | 0.067 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225400 -389.21725 -389.21725 55.408689 40.647033 0.52116108 125.05787 -389.21725 0 225500 -389.21734 -389.21734 -0.27608212 -0.098612998 -0.29548889 -0.43414446 -389.21734 0 225600 -389.21734 -389.21734 -0.10360685 -0.25251608 -0.035068279 -0.023236189 -389.21734 0 225700 -389.21734 -389.21734 -0.054339 0.016409093 -0.087014281 -0.092411813 -389.21734 0 225800 -389.21734 -389.21734 -0.00289645 -0.0013225068 -0.00089710912 -0.006469734 -389.21734 0 225900 -389.21734 -389.21734 -0.0032905379 -0.0027431719 -0.0037973505 -0.0033310913 -389.21734 0 226000 -389.21734 -389.21734 -3.0381463e-05 -4.7013355e-05 -4.082702e-05 -3.3040147e-06 -389.21734 0 226066 -389.21734 -389.21734 -8.4374858e-07 4.4832474e-06 -7.3158987e-06 3.0140552e-07 -389.21734 0 Loop time of 0.658689 on 1 procs for 666 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217252503 -389.217343404 -389.217343404 Force two-norm initial, final = 0.15766 1.26039e-08 Force max component initial, final = 0.148601 8.69445e-09 Final line search alpha, max atom move = 1 8.69445e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54175 | 0.54175 | 0.54175 | 0.0 | 82.25 Neigh | 0.015467 | 0.015467 | 0.015467 | 0.0 | 2.35 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 2.70 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.11 Other | | 0.08284 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 38 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226066 -389.21248 -389.21248 -24.315446 -118.08801 -24.404684 69.546358 -389.21248 0 226100 -389.21252 -389.21252 -2.1438791 -4.3046157 -0.080999869 -2.0460217 -389.21252 0 226200 -389.21253 -389.21253 -0.0092333606 -0.080378414 0.1455362 -0.092857871 -389.21253 0 226300 -389.21253 -389.21253 0.032675233 0.018566941 0.037734687 0.04172407 -389.21253 0 226400 -389.21253 -389.21253 -0.0062365905 -0.0032736848 -0.0022640291 -0.013172058 -389.21253 0 226500 -389.21253 -389.21253 0.00014804606 4.2049124e-05 0.00024849482 0.00015359424 -389.21253 0 226600 -389.21253 -389.21253 2.755307e-05 1.7009721e-05 4.7393623e-05 1.8255866e-05 -389.21253 0 226700 -389.21253 -389.21253 -2.1997309e-08 -8.4110107e-09 -2.7101393e-08 -3.0479523e-08 -389.21253 0 226776 -389.21253 -389.21253 -1.0490931e-09 -5.1691419e-10 -1.2091861e-10 -2.5094465e-09 -389.21253 0 Loop time of 0.91093 on 1 procs for 710 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212475839 -389.212526218 -389.212526218 Force two-norm initial, final = 0.1665 6.50599e-12 Force max component initial, final = 0.14033 2.98165e-12 Final line search alpha, max atom move = 1 2.98165e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68177 | 0.68177 | 0.68177 | 0.0 | 74.84 Neigh | 0.019348 | 0.019348 | 0.019348 | 0.0 | 2.12 Comm | 0.063673 | 0.063673 | 0.063673 | 0.0 | 6.99 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.07 Other | | 0.1453 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 226776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226776 -389.21801 -389.21801 -1.1300821 -51.606341 -16.193101 64.409196 -389.21801 0 226800 -389.21808 -389.21808 12.535522 11.491872 13.635429 12.479264 -389.21808 0 226900 -389.21809 -389.21809 0.82840296 1.1145107 0.34297788 1.0277203 -389.21809 0 227000 -389.21809 -389.21809 0.34277195 0.26122304 0.5415635 0.2255293 -389.21809 0 227100 -389.21809 -389.21809 0.15006258 -0.11693436 0.37968529 0.18743681 -389.21809 0 227200 -389.21809 -389.21809 -0.00047607978 -0.010341938 0.0072115959 0.0017021023 -389.21809 0 227300 -389.21809 -389.21809 -0.00050092422 -0.00045253838 -0.00055566242 -0.00049457187 -389.21809 0 227400 -389.21809 -389.21809 -5.9834512e-08 -3.5525454e-07 3.6325498e-07 -1.8750397e-07 -389.21809 0 227500 -389.21809 -389.21809 3.4842906e-09 -1.474891e-10 7.0432741e-09 3.5570867e-09 -389.21809 0 227600 -389.21809 -389.21809 2.0554658e-09 4.1766245e-09 2.1277764e-09 -1.3800335e-10 -389.21809 0 227603 -389.21809 -389.21809 -1.1344509e-09 -2.6473998e-09 -2.1910965e-09 1.4351437e-09 -389.21809 0 Loop time of 0.690573 on 1 procs for 827 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218006231 -389.218087232 -389.218087232 Force two-norm initial, final = 0.105646 5.24038e-12 Force max component initial, final = 0.0765391 3.14626e-12 Final line search alpha, max atom move = 1 3.14626e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60333 | 0.60333 | 0.60333 | 0.0 | 87.37 Neigh | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.26 Comm | 0.019219 | 0.019219 | 0.019219 | 0.0 | 2.78 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.12 Other | | 0.06525 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227603 -389.23341 -389.23341 -13.279891 -51.927528 -29.455043 41.5429 -389.23341 0 227700 -389.23357 -389.23357 -0.16762197 -0.094954905 -0.59990222 0.1919912 -389.23357 0 227800 -389.23357 -389.23357 -0.29484567 0.08848509 -0.53495992 -0.43806217 -389.23357 0 227900 -389.23357 -389.23357 -0.098031642 -0.14999989 -0.25665988 0.11256485 -389.23357 0 228000 -389.23357 -389.23357 0.0083815604 0.0058106829 0.0091625615 0.010171437 -389.23357 0 228100 -389.23357 -389.23357 -0.00077229052 -0.00050606321 -0.00079952604 -0.0010112823 -389.23357 0 228116 -389.23357 -389.23357 -8.7377357e-05 0.00015056477 1.7269211e-06 -0.00041442377 -389.23357 0 Loop time of 0.429547 on 1 procs for 513 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233409681 -389.233569787 -389.233569787 Force two-norm initial, final = 0.101102 6.84539e-07 Force max component initial, final = 0.0617072 4.92421e-07 Final line search alpha, max atom move = 1 4.92421e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35696 | 0.35696 | 0.35696 | 0.0 | 83.10 Neigh | 0.018796 | 0.018796 | 0.018796 | 0.0 | 4.38 Comm | 0.012469 | 0.012469 | 0.012469 | 0.0 | 2.90 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.13 Other | | 0.04066 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228116 -389.2608 -389.2608 25.638876 39.516384 -25.556392 62.956635 -389.2608 0 228200 -389.26098 -389.26098 -0.59093878 -0.50515648 -0.5596779 -0.70798196 -389.26098 0 228300 -389.26098 -389.26098 0.0093785184 -0.062168076 0.040828515 0.049475115 -389.26098 0 228400 -389.26098 -389.26098 0.043044034 0.046897337 0.025501097 0.056733668 -389.26098 0 228500 -389.26098 -389.26098 -0.00033216872 0.00060699855 -0.00085455269 -0.00074895203 -389.26098 0 228600 -389.26098 -389.26098 4.9304049e-05 5.4442509e-05 4.7579434e-05 4.5890204e-05 -389.26098 0 228700 -389.26098 -389.26098 2.3388604e-10 5.0834879e-07 -4.3246302e-07 -7.518411e-08 -389.26098 0 228800 -389.26098 -389.26098 -9.4099006e-10 -8.7559828e-10 -1.102277e-09 -8.4509496e-10 -389.26098 0 228897 -389.26098 -389.26098 -4.9522156e-10 -1.0806373e-10 -8.3447368e-10 -5.4312727e-10 -389.26098 0 Loop time of 0.602714 on 1 procs for 781 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260795746 -389.26098073 -389.26098073 Force two-norm initial, final = 0.108774 1.81882e-12 Force max component initial, final = 0.0748123 9.91707e-13 Final line search alpha, max atom move = 1 9.91707e-13 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51374 | 0.51374 | 0.51374 | 0.0 | 85.24 Neigh | 0.0056703 | 0.0056703 | 0.0056703 | 0.0 | 0.94 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 3.13 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.13 Other | | 0.0635 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228897 -389.29719 -389.29719 73.344502 124.67454 -9.8825338 105.24149 -389.29719 0 228900 -389.29722 -389.29722 85.954536 92.929137 76.481325 88.453147 -389.29722 0 229000 -389.29741 -389.29741 1.8479664 3.1399582 3.5062121 -1.1022709 -389.29741 0 229100 -389.29741 -389.29741 1.5432298 0.92112709 1.3100776 2.3984847 -389.29741 0 229200 -389.29741 -389.29741 0.75643582 0.26438671 0.066472602 1.9384481 -389.29741 0 229300 -389.29742 -389.29742 1.2057597 0.78477914 1.3988563 1.4336435 -389.29742 0 229400 -389.29742 -389.29742 0.15615654 0.24920747 0.017622963 0.20163918 -389.29742 0 229462 -389.29742 -389.29742 0.024399803 0.0084734504 0.048648676 0.016077282 -389.29742 0 Loop time of 0.477628 on 1 procs for 565 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297187611 -389.297416114 -389.297416114 Force two-norm initial, final = 0.202639 9.55867e-05 Force max component initial, final = 0.148158 5.78229e-05 Final line search alpha, max atom move = 1 5.78229e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41624 | 0.41624 | 0.41624 | 0.0 | 87.15 Neigh | 0.0039029 | 0.0039029 | 0.0039029 | 0.0 | 0.82 Comm | 0.013155 | 0.013155 | 0.013155 | 0.0 | 2.75 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.04366 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 229462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229462 -389.33743 -389.33743 15.417235 92.914515 -23.024128 -23.638683 -389.33743 0 229500 -389.33775 -389.33775 0.085611101 -0.63436385 0.32114192 0.57005523 -389.33775 0 229600 -389.33775 -389.33775 -0.025001767 -0.14924631 0.32851577 -0.25427476 -389.33775 0 229700 -389.33775 -389.33775 -5.9452246e-05 -0.0012435136 0.00040528602 0.00065987082 -389.33775 0 229800 -389.33775 -389.33775 -7.6353867e-07 -9.6672112e-06 7.2735051e-06 1.0309007e-07 -389.33775 0 229900 -389.33775 -389.33775 1.6884728e-08 1.8797405e-08 3.1564734e-08 2.9204377e-10 -389.33775 0 230000 -389.33775 -389.33775 3.0953286e-09 6.0437051e-09 2.2194649e-09 1.0228158e-09 -389.33775 0 230011 -389.33775 -389.33775 -1.0961773e-08 -1.0831311e-08 -9.3453071e-09 -1.27087e-08 -389.33775 0 Loop time of 0.615095 on 1 procs for 549 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 = -389.337426778 -389.337748049 -389.337748049 Force two-norm initial, final = 0.136889 2.33596e-11 Force max component initial, final = 0.110426 1.51047e-11 Final line search alpha, max atom move = 1 1.51047e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49595 | 0.49595 | 0.49595 | 0.0 | 80.63 Neigh | 0.0038705 | 0.0038705 | 0.0038705 | 0.0 | 0.63 Comm | 0.040406 | 0.040406 | 0.040406 | 0.0 | 6.57 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.09 Other | | 0.07422 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230011 -389.37584 -389.37584 -126.85666 -35.005508 -47.823147 -297.74132 -389.37584 0 230100 -389.3771 -389.3771 -29.215085 -31.605456 -33.037092 -23.002708 -389.3771 0 230200 -389.37711 -389.37711 0.28105175 0.13205108 0.16039724 0.55070694 -389.37711 0 230300 -389.37711 -389.37711 0.37879888 0.14937791 0.86278414 0.12423458 -389.37711 0 230400 -389.37712 -389.37712 -0.010002412 -0.041885142 0.086830149 -0.074952243 -389.37712 0 230466 -389.37712 -389.37712 -0.0022734122 -0.012663189 0.0260633 -0.020220347 -389.37712 0 Loop time of 0.352845 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375837796 -389.377115118 -389.377115118 Force two-norm initial, final = 0.373295 4.22611e-05 Force max component initial, final = 0.353862 3.09653e-05 Final line search alpha, max atom move = 1 3.09653e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27849 | 0.27849 | 0.27849 | 0.0 | 78.93 Neigh | 0.027242 | 0.027242 | 0.027242 | 0.0 | 7.72 Comm | 0.012202 | 0.012202 | 0.012202 | 0.0 | 3.46 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.11 Other | | 0.0344 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230466 -389.41143 -389.41143 -121.15371 -47.058985 -46.385406 -270.01674 -389.41143 0 230500 -389.41233 -389.41233 -0.90171117 -4.4987598 1.5517466 0.24187971 -389.41233 0 230600 -389.41246 -389.41246 3.4300325 0.24764723 5.2149403 4.8275098 -389.41246 0 230700 -389.41246 -389.41246 -1.7890701 -2.079076 -1.8700818 -1.4180527 -389.41246 0 230800 -389.41246 -389.41246 -0.051680201 -0.61345936 0.43185016 0.026568592 -389.41246 0 230900 -389.41246 -389.41246 0.019452363 -0.00048572288 0.033193764 0.025649048 -389.41246 0 230907 -389.41246 -389.41246 -0.024579837 -0.046043168 -0.011989596 -0.015706749 -389.41246 0 Loop time of 0.347536 on 1 procs for 441 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 = -389.4114347 -389.412457308 -389.412457308 Force two-norm initial, final = 0.341282 6.72543e-05 Force max component initial, final = 0.320833 5.46936e-05 Final line search alpha, max atom move = 1 5.46936e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27645 | 0.27645 | 0.27645 | 0.0 | 79.55 Neigh | 0.024884 | 0.024884 | 0.024884 | 0.0 | 7.16 Comm | 0.011918 | 0.011918 | 0.011918 | 0.0 | 3.43 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.12 Other | | 0.03378 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230907 -389.43521 -389.43521 -55.752205 -28.57695 -37.186785 -101.49288 -389.43521 0 231000 -389.43548 -389.43548 -0.2948784 -2.0519439 1.3023693 -0.13506064 -389.43548 0 231100 -389.43548 -389.43548 -0.61572685 -0.93355299 -0.10831852 -0.80530902 -389.43548 0 231200 -389.43548 -389.43548 -0.006552402 -0.0074474162 -0.0053343242 -0.0068754655 -389.43548 0 231300 -389.43548 -389.43548 -2.2627322e-05 -3.2774489e-05 -4.0067491e-05 4.9600127e-06 -389.43548 0 231374 -389.43548 -389.43548 -1.9674812e-05 -1.778782e-05 -2.2691328e-05 -1.8545288e-05 -389.43548 0 Loop time of 0.391304 on 1 procs for 467 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435206626 -389.435482066 -389.435482066 Force two-norm initial, final = 0.142271 4.30655e-08 Force max component initial, final = 0.120567 2.69531e-08 Final line search alpha, max atom move = 1 2.69531e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30889 | 0.30889 | 0.30889 | 0.0 | 78.94 Neigh | 0.014489 | 0.014489 | 0.014489 | 0.0 | 3.70 Comm | 0.012825 | 0.012825 | 0.012825 | 0.0 | 3.28 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.12 Other | | 0.05454 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231374 -389.44028 -389.44028 -54.042348 -51.006155 -44.264937 -66.855951 -389.44028 0 231400 -389.44035 -389.44035 -2.6879551 -0.37063209 2.8364814 -10.529715 -389.44035 0 231500 -389.44037 -389.44037 0.34272973 1.7215544 -0.31386377 -0.37950148 -389.44037 0 231600 -389.44037 -389.44037 0.035539996 0.0020598862 0.098189446 0.006370657 -389.44037 0 231700 -389.44037 -389.44037 0.060897489 0.074905141 0.056501013 0.051286314 -389.44037 0 231800 -389.44037 -389.44037 -0.0094840951 -0.0095303048 -0.011216711 -0.0077052695 -389.44037 0 231900 -389.44037 -389.44037 -1.3541595e-05 -7.5915553e-06 -5.721086e-06 -2.7312143e-05 -389.44037 0 232000 -389.44037 -389.44037 -6.8885274e-06 -7.0124577e-06 -5.7590717e-06 -7.8940528e-06 -389.44037 0 232100 -389.44037 -389.44037 1.8960948e-05 2.0107417e-05 1.9767567e-05 1.700786e-05 -389.44037 0 232155 -389.44037 -389.44037 -1.3512097e-07 8.144649e-08 -1.083142e-06 5.9633262e-07 -389.44037 0 Loop time of 1.24859 on 1 procs for 781 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440283255 -389.440366294 -389.440366294 Force two-norm initial, final = 0.114853 1.48031e-09 Force max component initial, final = 0.0794125 1.28644e-09 Final line search alpha, max atom move = 1 1.28644e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97972 | 0.97972 | 0.97972 | 0.0 | 78.47 Neigh | 0.035862 | 0.035862 | 0.035862 | 0.0 | 2.87 Comm | 0.036082 | 0.036082 | 0.036082 | 0.0 | 2.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.07 Other | | 0.1959 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232155 -389.42347 -389.42347 -94.196827 -112.53687 -39.367759 -130.68585 -389.42347 0 232200 -389.42356 -389.42356 0.9566365 1.7953392 -3.0536853 4.1282556 -389.42356 0 232300 -389.42356 -389.42356 -0.16252376 -0.075855764 -0.21186729 -0.19984824 -389.42356 0 232400 -389.42356 -389.42356 -0.10862177 -0.27499847 -0.15084456 0.099977734 -389.42356 0 232500 -389.42356 -389.42356 -0.00028555555 -0.0063430135 0.00067168086 0.0048146659 -389.42356 0 232572 -389.42356 -389.42356 -1.2021793e-05 -1.2447505e-05 -1.2234422e-05 -1.1383451e-05 -389.42356 0 Loop time of 0.284542 on 1 procs for 417 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423472073 -389.423564632 -389.423564632 Force two-norm initial, final = 0.211023 2.69727e-08 Force max component initial, final = 0.155214 1.47827e-08 Final line search alpha, max atom move = 1 1.47827e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24255 | 0.24255 | 0.24255 | 0.0 | 85.24 Neigh | 0.0066271 | 0.0066271 | 0.0066271 | 0.0 | 2.33 Comm | 0.0086017 | 0.0086017 | 0.0086017 | 0.0 | 3.02 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.12 Other | | 0.02635 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232572 -389.37624 -389.37624 27.47991 -24.914306 1.9648999 105.38914 -389.37624 0 232600 -389.37707 -389.37707 -8.6550199 -14.183197 -15.735941 3.9540783 -389.37707 0 232700 -389.37708 -389.37708 1.1875849 0.55960622 2.6934176 0.30973079 -389.37708 0 232800 -389.37708 -389.37708 0.03093857 0.14296858 -0.069188277 0.019035406 -389.37708 0 232900 -389.37708 -389.37708 0.0002884753 0.0019744548 0.0010158021 -0.002124831 -389.37708 0 233000 -389.37708 -389.37708 -1.569974e-05 -5.9413366e-05 1.3803705e-05 -1.48956e-06 -389.37708 0 233100 -389.37708 -389.37708 2.4339954e-09 9.7942651e-09 -4.5207865e-09 2.0285075e-09 -389.37708 0 233161 -389.37708 -389.37708 4.5103696e-09 3.7254355e-09 6.4074235e-09 3.3982498e-09 -389.37708 0 Loop time of 0.412229 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376244962 -389.377082588 -389.377082588 Force two-norm initial, final = 0.174588 1.278e-11 Force max component initial, final = 0.125153 7.60898e-12 Final line search alpha, max atom move = 1 7.60898e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34539 | 0.34539 | 0.34539 | 0.0 | 83.79 Neigh | 0.012497 | 0.012497 | 0.012497 | 0.0 | 3.03 Comm | 0.013268 | 0.013268 | 0.013268 | 0.0 | 3.22 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.12 Other | | 0.04047 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233161 -389.29981 -389.29981 198.67483 116.08193 58.827273 421.11529 -389.29981 0 233200 -389.30303 -389.30303 14.0351 4.3486052 45.971883 -8.2151877 -389.30303 0 233300 -389.30312 -389.30312 -0.46919433 -0.087346949 -0.88880465 -0.4314314 -389.30312 0 233400 -389.30313 -389.30313 0.59359729 0.75718316 -0.05181182 1.0754205 -389.30313 0 233500 -389.30313 -389.30313 0.011202909 -0.043415657 0.066902612 0.010121771 -389.30313 0 233600 -389.30313 -389.30313 0.00031597424 0.00038026703 0.00032135881 0.00024629687 -389.30313 0 233700 -389.30313 -389.30313 6.5942402e-06 3.8977993e-05 3.901073e-05 -5.8206002e-05 -389.30313 0 233800 -389.30313 -389.30313 1.5814455e-07 -1.8570783e-07 4.4543702e-07 2.1470446e-07 -389.30313 0 233835 -389.30313 -389.30313 1.1995287e-08 1.0422777e-08 1.1292611e-08 1.4270472e-08 -389.30313 0 Loop time of 0.482728 on 1 procs for 674 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299806961 -389.303125126 -389.303125126 Force two-norm initial, final = 0.568237 3.06938e-11 Force max component initial, final = 0.50011 1.69469e-11 Final line search alpha, max atom move = 1 1.69469e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39597 | 0.39597 | 0.39597 | 0.0 | 82.03 Neigh | 0.023298 | 0.023298 | 0.023298 | 0.0 | 4.83 Comm | 0.015835 | 0.015835 | 0.015835 | 0.0 | 3.28 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.12 Other | | 0.04692 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233835 -389.20352 -389.20352 298.01093 172.83623 77.445113 643.75144 -389.20352 0 233900 -389.20934 -389.20934 7.3776099 7.3721448 6.9574015 7.8032833 -389.20934 0 234000 -389.20947 -389.20947 -2.2388305 -2.2113456 -1.0318216 -3.4733242 -389.20947 0 234100 -389.20947 -389.20947 0.094323694 0.14993141 0.28490303 -0.15186336 -389.20947 0 234200 -389.20947 -389.20947 0.39116654 0.82985043 -0.093257561 0.43690675 -389.20947 0 234300 -389.20947 -389.20947 0.024001794 0.043689653 0.020585053 0.0077306773 -389.20947 0 234400 -389.20947 -389.20947 0.0077810049 0.00715243 0.0099729031 0.0062176818 -389.20947 0 234492 -389.20947 -389.20947 0.0041165076 0.013030978 0.0016551558 -0.0023366112 -389.20947 0 Loop time of 0.841245 on 1 procs for 657 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.203522975 -389.209471315 -389.209471315 Force two-norm initial, final = 0.848103 3.51989e-05 Force max component initial, final = 0.764711 1.54878e-05 Final line search alpha, max atom move = 1 1.54878e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71971 | 0.71971 | 0.71971 | 0.0 | 85.55 Neigh | 0.051208 | 0.051208 | 0.051208 | 0.0 | 6.09 Comm | 0.017944 | 0.017944 | 0.017944 | 0.0 | 2.13 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.07 Other | | 0.05167 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 123.966 Neighbor list builds = 132 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234492 -389.09329 -389.09329 324.51771 131.08159 70.798108 771.67344 -389.09329 0 234500 -389.09898 -389.09898 32.101407 210.11142 179.33215 -293.13935 -389.09898 0 234600 -389.10113 -389.10113 -56.426457 -53.142264 -78.418236 -37.71887 -389.10113 0 234700 -389.10116 -389.10116 0.16074121 -0.20338461 0.5334541 0.15215414 -389.10116 0 234800 -389.10116 -389.10116 0.41406683 0.23201516 0.51846949 0.49171583 -389.10116 0 234900 -389.10116 -389.10116 0.058646272 0.01323438 0.33276267 -0.17005823 -389.10116 0 235000 -389.10116 -389.10116 0.0076626612 0.021864278 0.0058940212 -0.004770316 -389.10116 0 235100 -389.10116 -389.10116 0.0030308277 0.0042494805 0.00065918054 0.004183822 -389.10116 0 235200 -389.10116 -389.10116 1.6648821e-05 -0.00073276816 0.0011173909 -0.00033467633 -389.10116 0 235300 -389.10116 -389.10116 -2.6432654e-06 -1.9954953e-05 1.2452373e-05 -4.2721693e-07 -389.10116 0 235400 -389.10116 -389.10116 -1.1418531e-08 9.2302626e-09 -2.1134855e-08 -2.2351e-08 -389.10116 0 235450 -389.10116 -389.10116 2.0336321e-09 1.2471389e-09 3.330676e-09 1.5230815e-09 -389.10116 0 Loop time of 0.737822 on 1 procs for 958 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093286286 -389.101159476 -389.101159476 Force two-norm initial, final = 0.987964 5.23297e-12 Force max component initial, final = 0.917031 3.95966e-12 Final line search alpha, max atom move = 1 3.95966e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60395 | 0.60395 | 0.60395 | 0.0 | 81.86 Neigh | 0.044299 | 0.044299 | 0.044299 | 0.0 | 6.00 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 3.00 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.12 Other | | 0.0664 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235450 -388.97726 -388.97726 415.51338 213.41828 143.23828 889.88357 -388.97726 0 235500 -388.98741 -388.98741 -1.1802153 28.238471 -17.212092 -14.567025 -388.98741 0 235600 -388.98777 -388.98777 -2.6567311 -4.2086998 -1.7541429 -2.0073506 -388.98777 0 235700 -388.9878 -388.9878 -2.8752766 -2.6787988 -4.1833021 -1.7637288 -388.9878 0 235800 -388.9878 -388.9878 -0.11338228 -0.18723148 0.018090618 -0.17100597 -388.9878 0 235900 -388.9878 -388.9878 0.032801704 -0.19246319 0.21654219 0.074326106 -388.9878 0 236000 -388.9878 -388.9878 -0.10203236 -0.13566531 -0.071429529 -0.099002233 -388.9878 0 236029 -388.9878 -388.9878 -0.017881347 -0.038748893 -0.0078169873 -0.0070781596 -388.9878 0 Loop time of 0.473722 on 1 procs for 579 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 = -388.97726353 -388.98779611 -388.98779611 Force two-norm initial, final = 1.15458 5.92803e-05 Force max component initial, final = 1.05802 4.6116e-05 Final line search alpha, max atom move = 1 4.6116e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38429 | 0.38429 | 0.38429 | 0.0 | 81.12 Neigh | 0.035116 | 0.035116 | 0.035116 | 0.0 | 7.41 Comm | 0.01458 | 0.01458 | 0.01458 | 0.0 | 3.08 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.11 Other | | 0.03911 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236029 -388.87087 -388.87087 521.61341 342.59519 242.91868 979.32634 -388.87087 0 236100 -388.88306 -388.88306 -3.1476442 0.025925282 -5.3767413 -4.0921164 -388.88306 0 236200 -388.88331 -388.88331 -0.30743706 -4.5378887 3.3478092 0.26776832 -388.88331 0 236300 -388.88332 -388.88332 -0.23320629 -0.20046779 -0.45707487 -0.042076227 -388.88332 0 236400 -388.88332 -388.88332 0.26382481 0.32134541 0.23382836 0.23630068 -388.88332 0 236500 -388.88332 -388.88332 0.0039350242 -0.041430849 0.016280581 0.036955341 -388.88332 0 236600 -388.88332 -388.88332 -0.0041850582 -0.0035729728 -0.0046941156 -0.0042880863 -388.88332 0 236700 -388.88332 -388.88332 -0.00023017765 -0.0002020114 -0.0001577917 -0.00033072983 -388.88332 0 236714 -388.88332 -388.88332 -1.1456316e-06 -2.9121501e-06 -1.6707092e-06 1.1459644e-06 -388.88332 0 Loop time of 0.621356 on 1 procs for 685 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870874497 -388.883316854 -388.883316854 Force two-norm initial, final = 1.31646 2.21806e-08 Force max component initial, final = 1.16525 5.22776e-09 Final line search alpha, max atom move = 1 5.22776e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50422 | 0.50422 | 0.50422 | 0.0 | 81.15 Neigh | 0.056262 | 0.056262 | 0.056262 | 0.0 | 9.05 Comm | 0.015228 | 0.015228 | 0.015228 | 0.0 | 2.45 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.10 Other | | 0.04493 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 55 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236714 -388.78368 -388.78368 420.4123 332.55946 132.95088 795.72655 -388.78368 0 236800 -388.79313 -388.79313 15.142944 9.2240496 22.213263 13.991518 -388.79313 0 236900 -388.79353 -388.79353 0.026920278 0.35323371 -0.29917125 0.026698375 -388.79353 0 237000 -388.79353 -388.79353 -0.047094504 -0.011954358 -0.0010153499 -0.1283138 -388.79353 0 237100 -388.79353 -388.79353 -0.0026571973 -0.060779597 0.028856702 0.023951304 -388.79353 0 237200 -388.79353 -388.79353 6.3701537e-05 0.00056381893 -0.00045220495 7.9490627e-05 -388.79353 0 237300 -388.79353 -388.79353 -3.4371346e-06 7.4407284e-06 9.5729897e-06 -2.7325122e-05 -388.79353 0 237307 -388.79353 -388.79353 4.6215395e-08 4.0732693e-05 -2.125126e-05 -1.9342787e-05 -388.79353 0 Loop time of 0.579568 on 1 procs for 593 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 = -388.783679515 -388.793534015 -388.793534015 Force two-norm initial, final = 1.08262 6.0427e-08 Force max component initial, final = 0.947649 4.85454e-08 Final line search alpha, max atom move = 1 4.85454e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4611 | 0.4611 | 0.4611 | 0.0 | 79.56 Neigh | 0.030076 | 0.030076 | 0.030076 | 0.0 | 5.19 Comm | 0.028431 | 0.028431 | 0.028431 | 0.0 | 4.91 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.10 Other | | 0.05926 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237307 -388.70967 -388.70967 362.65689 289.42602 115.05082 683.49383 -388.70967 0 237400 -388.71864 -388.71864 -5.3849916 -3.523946 -3.2653991 -9.3656297 -388.71864 0 237500 -388.71876 -388.71876 -0.71195489 1.6548537 -0.62021019 -3.1705082 -388.71876 0 237600 -388.71877 -388.71877 0.70471725 -1.2419162 1.832034 1.524034 -388.71877 0 237700 -388.71877 -388.71877 -0.35719263 -0.74586976 -0.88787108 0.56216295 -388.71877 0 237800 -388.71877 -388.71877 0.068906447 0.25536865 -0.11321667 0.064567367 -388.71877 0 237811 -388.71877 -388.71877 -0.077087905 -0.097445486 -0.089514524 -0.044303705 -388.71877 0 Loop time of 0.403622 on 1 procs for 504 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.709669317 -388.718768168 -388.718768168 Force two-norm initial, final = 0.932225 0.000189275 Force max component initial, final = 0.814646 0.000116241 Final line search alpha, max atom move = 1 0.000116241 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28762 | 0.28762 | 0.28762 | 0.0 | 71.26 Neigh | 0.066642 | 0.066642 | 0.066642 | 0.0 | 16.51 Comm | 0.014332 | 0.014332 | 0.014332 | 0.0 | 3.55 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.11 Other | | 0.03448 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 152 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237811 -388.6544 -388.6544 313.92167 287.71516 106.62037 547.42948 -388.6544 0 237900 -388.66356 -388.66356 -65.540807 -116.37972 -9.219098 -71.0236 -388.66356 0 238000 -388.66407 -388.66407 3.0562555 3.7209464 7.510405 -2.0625847 -388.66407 0 238100 -388.66408 -388.66408 -0.30562465 0.52960223 -0.23880015 -1.207676 -388.66408 0 238200 -388.66408 -388.66408 -1.9826716 -1.9872366 -1.793981 -2.1667972 -388.66408 0 238300 -388.66408 -388.66408 0.21800133 0.60873669 -0.34862629 0.39389359 -388.66408 0 238400 -388.66408 -388.66408 0.031357315 0.045973597 0.062849696 -0.014751347 -388.66408 0 238500 -388.66408 -388.66408 0.0016564329 0.0022980469 0.0014321367 0.0012391151 -388.66408 0 238543 -388.66408 -388.66408 -2.4723132e-06 -2.7600941e-06 -2.4472331e-06 -2.2096124e-06 -388.66408 0 Loop time of 0.561001 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654400648 -388.664082227 -388.664082227 Force two-norm initial, final = 0.779529 2.40691e-08 Force max component initial, final = 0.653043 4.33419e-09 Final line search alpha, max atom move = 1 4.33419e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43788 | 0.43788 | 0.43788 | 0.0 | 78.05 Neigh | 0.049282 | 0.049282 | 0.049282 | 0.0 | 8.78 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 3.49 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.12 Other | | 0.05344 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 Neighbor list builds = 145 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238543 -388.62124 -388.62124 226.31214 268.45418 56.620645 353.86159 -388.62124 0 238600 -388.62658 -388.62658 -61.118773 -12.50191 -53.411859 -117.44255 -388.62658 0 238700 -388.62706 -388.62706 -0.10665721 -1.439133 -0.90625585 2.0254172 -388.62706 0 238800 -388.62708 -388.62708 0.067046166 0.5303506 -0.66597519 0.33676309 -388.62708 0 238900 -388.62708 -388.62708 0.28865715 0.29337663 0.30625217 0.26634265 -388.62708 0 239000 -388.62708 -388.62708 -0.006318258 -0.0013593519 0.037099937 -0.054695359 -388.62708 0 239063 -388.62708 -388.62708 0.024786937 0.018662038 0.029268013 0.026430761 -388.62708 0 Loop time of 0.489674 on 1 procs for 520 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621236629 -388.627081448 -388.627081448 Force two-norm initial, final = 0.558255 5.76816e-05 Force max component initial, final = 0.422586 3.49867e-05 Final line search alpha, max atom move = 1 3.49867e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3911 | 0.3911 | 0.3911 | 0.0 | 79.87 Neigh | 0.045979 | 0.045979 | 0.045979 | 0.0 | 9.39 Comm | 0.014573 | 0.014573 | 0.014573 | 0.0 | 2.98 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.10 Other | | 0.03745 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239063 -388.60146 -388.60146 264.2131 356.06123 3.993837 432.58424 -388.60146 0 239100 -388.6069 -388.6069 -96.479151 121.11402 -343.54596 -67.005511 -388.6069 0 239200 -388.60843 -388.60843 -7.9767943 -1.6825737 -20.898441 -1.3493686 -388.60843 0 239300 -388.60867 -388.60867 12.644157 8.4852676 17.988912 11.45829 -388.60867 0 239400 -388.60876 -388.60876 0.62164103 0.70473009 0.58959026 0.57060274 -388.60876 0 239500 -388.60877 -388.60877 0.55443198 0.58146082 0.5901662 0.49166891 -388.60877 0 239600 -388.60877 -388.60877 0.098122488 -0.17399859 0.1675096 0.30085645 -388.60877 0 239700 -388.60877 -388.60877 0.51930334 0.42767936 0.55535542 0.57487523 -388.60877 0 239800 -388.60877 -388.60877 1.2362473 0.94270254 1.0212027 1.7448367 -388.60877 0 239900 -388.60877 -388.60877 0.56670672 0.037044239 1.1085066 0.55456931 -388.60877 0 240000 -388.60878 -388.60878 -0.014502229 -0.078308164 -0.62889764 0.66369912 -388.60878 0 240100 -388.60878 -388.60878 0.60079963 0.63829021 0.61107435 0.55303432 -388.60878 0 240200 -388.60878 -388.60878 -0.060937895 0.14905067 -0.56619645 0.2343321 -388.60878 0 240300 -388.60878 -388.60878 -0.046466914 -0.063246774 -0.060056732 -0.016097237 -388.60878 0 240400 -388.60878 -388.60878 -0.10285945 0.021768028 -0.10666059 -0.22368578 -388.60878 0 240500 -388.60878 -388.60878 -1.4531156 -0.98076196 -2.0148033 -1.3637816 -388.60878 0 240600 -388.60884 -388.60884 2.8599277 0.21118509 -1.7863997 10.154998 -388.60884 0 240700 -388.60939 -388.60939 -25.900235 -37.142037 -21.892358 -18.66631 -388.60939 0 240800 -388.60944 -388.60944 -2.1436633 -3.300836 -2.3753202 -0.75483377 -388.60944 0 240900 -388.60945 -388.60945 0.64339488 0.52074534 0.66059344 0.74884587 -388.60945 0 241000 -388.60945 -388.60945 0.64813083 0.17677249 0.97866528 0.78895473 -388.60945 0 241100 -388.60945 -388.60945 0.39134595 0.45834169 0.48905335 0.22664281 -388.60945 0 241200 -388.60945 -388.60945 0.42537919 0.88727725 0.73789049 -0.34903018 -388.60945 0 241300 -388.60945 -388.60945 -0.17852781 0.034157746 -0.28517219 -0.284569 -388.60945 0 241400 -388.60945 -388.60945 -0.062924963 -0.11699896 -0.016327746 -0.055448183 -388.60945 0 241500 -388.60945 -388.60945 -0.10604245 0.0093882735 -0.22244068 -0.10507494 -388.60945 0 241600 -388.60945 -388.60945 -0.012202871 -0.042326893 -0.0085447664 0.014263046 -388.60945 0 241700 -388.60945 -388.60945 -0.039620665 -0.024530505 -0.070769597 -0.023561893 -388.60945 0 241800 -388.60945 -388.60945 -0.0016006379 -0.008662081 -0.00094776251 0.0048079299 -388.60945 0 241900 -388.60945 -388.60945 -4.0726887e-05 -0.00014779058 -0.00020560234 0.00023121227 -388.60945 0 242000 -388.60945 -388.60945 0.00038334738 0.00039877418 0.00052846256 0.00022280538 -388.60945 0 242100 -388.60945 -388.60945 -3.0464664e-07 -2.3789982e-07 -2.1444351e-07 -4.6159659e-07 -388.60945 0 242200 -388.60945 -388.60945 5.5453636e-10 -7.6517854e-11 1.0300035e-09 7.1012343e-10 -388.60945 0 242276 -388.60945 -388.60945 -4.9045786e-10 -6.9002099e-09 -4.0838857e-09 9.512722e-09 -388.60945 0 Loop time of 2.41257 on 1 procs for 3213 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 = -388.601457002 -388.609448195 -388.609448195 Force two-norm initial, final = 0.683913 1.63162e-11 Force max component initial, final = 0.516996 1.13626e-11 Final line search alpha, max atom move = 1 1.13626e-11 Iterations, force evaluations = 3213 6426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0258 | 2.0258 | 2.0258 | 0.0 | 83.97 Neigh | 0.082595 | 0.082595 | 0.082595 | 0.0 | 3.42 Comm | 0.071173 | 0.071173 | 0.071173 | 0.0 | 2.95 Output | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.03 Modify | 0.0028362 | 0.0028362 | 0.0028362 | 0.0 | 0.12 Other | | 0.2295 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 196 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242276 -388.615 -388.615 156.1586 151.17876 104.51723 212.77983 -388.615 0 242300 -388.6161 -388.6161 -15.79305 -27.905742 19.019657 -38.493066 -388.6161 0 242400 -388.61636 -388.61636 -18.195595 -31.928914 -20.703166 -1.9547039 -388.61636 0 242500 -388.61638 -388.61638 0.11579755 -0.1187916 -0.16181554 0.62799981 -388.61638 0 242600 -388.61638 -388.61638 0.064062622 -0.15387913 0.159687 0.18637999 -388.61638 0 242700 -388.61638 -388.61638 0.10596536 -0.1809816 0.47797552 0.020902147 -388.61638 0 242800 -388.61638 -388.61638 -0.0008560421 -0.0012392673 -0.0011540156 -0.00017484347 -388.61638 0 242900 -388.61638 -388.61638 -0.0068616379 -0.0078395682 -0.0061892187 -0.006556127 -388.61638 0 243000 -388.61638 -388.61638 2.2443647e-05 7.2292041e-05 4.5547547e-05 -5.0508647e-05 -388.61638 0 243100 -388.61638 -388.61638 1.20297e-07 2.1723499e-07 3.813274e-07 -2.3767139e-07 -388.61638 0 243200 -388.61638 -388.61638 7.3252723e-09 1.6737317e-08 -2.2118586e-09 7.4503588e-09 -388.61638 0 243268 -388.61638 -388.61638 -2.1298783e-08 -2.5344539e-08 -3.172242e-08 -6.8293919e-09 -388.61638 0 Loop time of 1.6192 on 1 procs for 992 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614998661 -388.61637567 -388.61637567 Force two-norm initial, final = 0.343405 4.99058e-11 Force max component initial, final = 0.25501 3.80353e-11 Final line search alpha, max atom move = 1 3.80353e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3196 | 1.3196 | 1.3196 | 0.0 | 81.50 Neigh | 0.074966 | 0.074966 | 0.074966 | 0.0 | 4.63 Comm | 0.038491 | 0.038491 | 0.038491 | 0.0 | 2.38 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.07 Other | | 0.1848 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243268 -388.61931 -388.61931 84.585017 75.627326 66.208851 111.91888 -388.61931 0 243300 -388.61961 -388.61961 -5.4228348 -7.7279116 3.7853129 -12.325906 -388.61961 0 243400 -388.61967 -388.61967 0.048181806 -0.21673537 -0.16015771 0.5214385 -388.61967 0 243500 -388.61967 -388.61967 -0.077104 -0.1091682 0.17399726 -0.29614106 -388.61967 0 243600 -388.61967 -388.61967 0.029652984 0.03869052 0.048304135 0.0019642981 -388.61967 0 243700 -388.61967 -388.61967 -7.3886597e-05 -0.0075159715 0.0035622685 0.0037320432 -388.61967 0 243754 -388.61967 -388.61967 -7.3566672e-05 -0.00041619474 3.4004734e-05 0.00016148999 -388.61967 0 Loop time of 0.75083 on 1 procs for 486 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61931456 -388.619666906 -388.619666906 Force two-norm initial, final = 0.183166 6.09668e-07 Force max component initial, final = 0.134198 4.99167e-07 Final line search alpha, max atom move = 1 4.99167e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61929 | 0.61929 | 0.61929 | 0.0 | 82.48 Neigh | 0.063509 | 0.063509 | 0.063509 | 0.0 | 8.46 Comm | 0.013636 | 0.013636 | 0.013636 | 0.0 | 1.82 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.07 Other | | 0.05379 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243754 -388.61848 -388.61848 -38.266026 -31.691572 -36.708304 -46.3982 -388.61848 0 243800 -388.61853 -388.61853 -0.11162901 1.4813447 -1.2853185 -0.53091322 -388.61853 0 243900 -388.61853 -388.61853 -0.18100999 -0.3841716 -0.061155718 -0.097702658 -388.61853 0 244000 -388.61853 -388.61853 0.052965642 0.049482603 0.057970968 0.051443356 -388.61853 0 244100 -388.61853 -388.61853 0.03029791 0.046625146 0.013886543 0.030382041 -388.61853 0 244200 -388.61853 -388.61853 -0.0015938191 -0.0014125705 -0.0018406637 -0.0015282232 -388.61853 0 244300 -388.61853 -388.61853 5.434927e-06 -7.1617408e-05 0.00011023197 -2.2309782e-05 -388.61853 0 244400 -388.61853 -388.61853 2.0053589e-06 2.0916242e-06 2.0025652e-06 1.9218873e-06 -388.61853 0 244500 -388.61853 -388.61853 6.5822163e-09 6.5314621e-09 5.0018168e-10 1.2715005e-08 -388.61853 0 244506 -388.61853 -388.61853 4.993797e-08 2.5595178e-08 3.2536689e-08 9.1682044e-08 -388.61853 0 Loop time of 0.558528 on 1 procs for 752 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 = -388.618478043 -388.618533069 -388.618533069 Force two-norm initial, final = 0.0815478 1.23335e-10 Force max component initial, final = 0.05565 1.09959e-10 Final line search alpha, max atom move = 1 1.09959e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47936 | 0.47936 | 0.47936 | 0.0 | 85.82 Neigh | 0.0082109 | 0.0082109 | 0.0082109 | 0.0 | 1.47 Comm | 0.016823 | 0.016823 | 0.016823 | 0.0 | 3.01 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.05335 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244506 -388.61221 -388.61221 -165.3651 -126.41589 -114.46128 -255.21813 -388.61221 0 244600 -388.61568 -388.61568 16.306872 14.53255 16.555123 17.832943 -388.61568 0 244700 -388.61579 -388.61579 -0.6507969 -3.4431954 -3.9067874 5.3975921 -388.61579 0 244800 -388.6158 -388.6158 -0.54280355 0.37509645 -5.278473 3.2749659 -388.6158 0 244900 -388.6158 -388.6158 -0.15153296 0.06511685 -0.30894149 -0.21077423 -388.6158 0 245000 -388.6158 -388.6158 -0.067456975 -0.028207113 -0.036093129 -0.13807068 -388.6158 0 245100 -388.6158 -388.6158 -0.13777959 -0.081590113 -0.18511871 -0.14662994 -388.6158 0 245200 -388.6158 -388.6158 -0.059473484 -0.082441571 -0.16463047 0.068651591 -388.6158 0 245300 -388.6158 -388.6158 0.021816956 0.022533335 0.021318797 0.021598737 -388.6158 0 245400 -388.6158 -388.6158 -0.0097879998 -0.0086369678 -0.0015007534 -0.019226278 -388.6158 0 245500 -388.6158 -388.6158 0.0001109978 0.00010971049 8.9072232e-05 0.00013421067 -388.6158 0 245516 -388.6158 -388.6158 5.7612154e-06 4.4843198e-06 -1.1175269e-05 2.3974596e-05 -388.6158 0 Loop time of 0.825669 on 1 procs for 1010 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612209265 -388.615804245 -388.615804245 Force two-norm initial, final = 0.372534 7.67357e-08 Force max component initial, final = 0.306076 2.87548e-08 Final line search alpha, max atom move = 1 2.87548e-08 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66758 | 0.66758 | 0.66758 | 0.0 | 80.85 Neigh | 0.061477 | 0.061477 | 0.061477 | 0.0 | 7.45 Comm | 0.025614 | 0.025614 | 0.025614 | 0.0 | 3.10 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.11 Other | | 0.0699 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 172 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245516 -388.61339 -388.61339 -263.19838 -282.9668 -99.794929 -406.83342 -388.61339 0 245600 -388.6187 -388.6187 4.7111221 6.0133521 7.8736647 0.24634945 -388.6187 0 245700 -388.61902 -388.61902 -7.0656556 -6.3112886 -11.562034 -3.3236444 -388.61902 0 245800 -388.61903 -388.61903 -5.6359024 -2.7078118 -5.808818 -8.3910776 -388.61903 0 245900 -388.61904 -388.61904 -6.500064 -7.7851658 -4.8415621 -6.8734641 -388.61904 0 246000 -388.61904 -388.61904 -1.0449683 -1.0685438 -1.1302418 -0.93611925 -388.61904 0 246100 -388.61904 -388.61904 0.0067040964 0.0025193163 -0.0037006808 0.021293654 -388.61904 0 246200 -388.61904 -388.61904 0.00056379779 -0.0010231693 -0.0029191382 0.0056337008 -388.61904 0 246300 -388.61904 -388.61904 -2.1114177e-08 -6.0219367e-08 -2.559671e-08 2.2473545e-08 -388.61904 0 246400 -388.61904 -388.61904 6.7185234e-09 5.1890147e-08 -4.3504599e-08 1.1770023e-08 -388.61904 0 246500 -388.61904 -388.61904 3.178125e-09 -4.8433765e-09 4.5321491e-09 9.8456025e-09 -388.61904 0 246579 -388.61904 -388.61904 -8.7066175e-10 -1.7390813e-09 -8.0175718e-10 -7.1146816e-11 -388.61904 0 Loop time of 0.907762 on 1 procs for 1063 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613387323 -388.619041269 -388.619041269 Force two-norm initial, final = 0.614515 2.72656e-12 Force max component initial, final = 0.487341 2.08145e-12 Final line search alpha, max atom move = 1 2.08145e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73033 | 0.73033 | 0.73033 | 0.0 | 80.45 Neigh | 0.043636 | 0.043636 | 0.043636 | 0.0 | 4.81 Comm | 0.040349 | 0.040349 | 0.040349 | 0.0 | 4.44 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.11 Other | | 0.09223 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246579 -388.63245 -388.63245 -334.47414 -406.73811 -78.310885 -518.37342 -388.63245 0 246600 -388.63796 -388.63796 21.931002 -2.5441875 62.271721 6.0654718 -388.63796 0 246700 -388.642 -388.642 -79.494336 -108.7268 -44.700094 -85.056115 -388.642 0 246800 -388.64219 -388.64219 2.7937842 0.68402309 10.189103 -2.4917736 -388.64219 0 246900 -388.64225 -388.64225 -2.8107544 -8.6863478 -2.0099435 2.2640281 -388.64225 0 247000 -388.64227 -388.64227 0.14039637 0.0044567699 0.28612792 0.13060444 -388.64227 0 247100 -388.64227 -388.64227 0.022535463 0.043278188 -0.071974461 0.096302663 -388.64227 0 247200 -388.64227 -388.64227 0.10242884 0.12502382 0.072062607 0.11020009 -388.64227 0 247290 -388.64227 -388.64227 -5.3554296e-06 -0.0024284645 0.0068078488 -0.0043954505 -388.64227 0 Loop time of 0.704351 on 1 procs for 711 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.632447488 -388.642265414 -388.642265414 Force two-norm initial, final = 0.808218 1.0691e-05 Force max component initial, final = 0.620278 8.13262e-06 Final line search alpha, max atom move = 1 8.13262e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5454 | 0.5454 | 0.5454 | 0.0 | 77.43 Neigh | 0.051475 | 0.051475 | 0.051475 | 0.0 | 7.31 Comm | 0.032197 | 0.032197 | 0.032197 | 0.0 | 4.57 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.13 Other | | 0.07425 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 158 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247290 -388.67769 -388.67769 -322.95981 -280.42159 -88.198466 -600.25939 -388.67769 0 247300 -388.68348 -388.68348 -87.243005 27.261926 -198.81544 -90.175503 -388.68348 0 247400 -388.68784 -388.68784 -2.0603846 -38.245017 42.856525 -10.792662 -388.68784 0 247500 -388.68814 -388.68814 1.1516253 1.1511747 1.2155056 1.0881956 -388.68814 0 247600 -388.68815 -388.68815 -4.609453 -3.9977164 -3.5982731 -6.2323697 -388.68815 0 247700 -388.68815 -388.68815 -0.089101268 -0.23458782 0.03772903 -0.070445011 -388.68815 0 247800 -388.68815 -388.68815 -0.010635531 -0.14797215 -0.031317053 0.14738261 -388.68815 0 247900 -388.68815 -388.68815 0.0081370666 0.017688732 0.018572666 -0.011850198 -388.68815 0 248000 -388.68815 -388.68815 8.1877745e-05 -0.0003062128 0.00093012319 -0.00037827716 -388.68815 0 248100 -388.68815 -388.68815 5.3191337e-05 0.0001205978 -3.1448356e-05 7.0424568e-05 -388.68815 0 248200 -388.68815 -388.68815 2.9533218e-06 2.8549105e-06 3.2771684e-06 2.7278865e-06 -388.68815 0 248300 -388.68815 -388.68815 2.4837247e-09 2.4146127e-09 -1.9832076e-09 7.019769e-09 -388.68815 0 248358 -388.68815 -388.68815 1.115468e-09 -9.3573916e-10 1.4411023e-09 2.8410409e-09 -388.68815 0 Loop time of 1.43495 on 1 procs for 1068 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 = -388.677692215 -388.688150286 -388.688150286 Force two-norm initial, final = 0.818601 6.05807e-12 Force max component initial, final = 0.717295 3.39632e-12 Final line search alpha, max atom move = 1 3.39632e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1723 | 1.1723 | 1.1723 | 0.0 | 81.70 Neigh | 0.077759 | 0.077759 | 0.077759 | 0.0 | 5.42 Comm | 0.070409 | 0.070409 | 0.070409 | 0.0 | 4.91 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.08 Other | | 0.1131 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248358 -388.74662 -388.74662 -256.66723 -249.51933 -114.74865 -405.7337 -388.74662 0 248400 -388.75387 -388.75387 -14.057957 -0.37884364 -8.4712925 -33.323736 -388.75387 0 248500 -388.75549 -388.75549 28.298057 22.400454 44.845473 17.648243 -388.75549 0 248600 -388.75557 -388.75557 -1.2604018 -1.7323737 -2.6102733 0.56144164 -388.75557 0 248700 -388.75557 -388.75557 -0.33645786 -0.31914954 -0.16209308 -0.52813097 -388.75557 0 248800 -388.75557 -388.75557 0.24002909 0.26189402 0.22250091 0.23569235 -388.75557 0 248900 -388.75557 -388.75557 -0.09596616 -0.068255343 -0.079625253 -0.14001788 -388.75557 0 249000 -388.75557 -388.75557 -0.027737824 -0.039331471 -0.066379266 0.022497264 -388.75557 0 249100 -388.75557 -388.75557 -0.01034434 0.018434708 -0.017004186 -0.032463542 -388.75557 0 249200 -388.75557 -388.75557 -0.00040840329 -0.00045170239 -0.00041438181 -0.00035912567 -388.75557 0 Loop time of 0.695122 on 1 procs for 842 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.746620399 -388.755573184 -388.755573184 Force two-norm initial, final = 0.617259 1.11456e-06 Force max component initial, final = 0.484228 5.38587e-07 Final line search alpha, max atom move = 1 5.38587e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54581 | 0.54581 | 0.54581 | 0.0 | 78.52 Neigh | 0.055495 | 0.055495 | 0.055495 | 0.0 | 7.98 Comm | 0.024096 | 0.024096 | 0.024096 | 0.0 | 3.47 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.12 Other | | 0.06871 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 146 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249200 -388.83152 -388.83152 -290.40143 -254.22524 -122.97713 -494.00193 -388.83152 0 249300 -388.83924 -388.83924 -40.876178 -82.224455 -8.1258608 -32.278217 -388.83924 0 249400 -388.83929 -388.83929 0.27687326 0.10209027 0.41029452 0.31823497 -388.83929 0 249500 -388.83929 -388.83929 -0.66005986 0.47032957 -0.08337902 -2.3671301 -388.83929 0 249600 -388.83929 -388.83929 -0.040481276 -0.049412584 -0.081126176 0.0090949315 -388.83929 0 249665 -388.83929 -388.83929 0.014857613 0.022813256 0.035231336 -0.013471752 -388.83929 0 Loop time of 0.425236 on 1 procs for 465 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 = -388.831517198 -388.839293922 -388.839293922 Force two-norm initial, final = 0.715448 8.28423e-05 Force max component initial, final = 0.589015 4.19742e-05 Final line search alpha, max atom move = 1 4.19742e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34662 | 0.34662 | 0.34662 | 0.0 | 81.51 Neigh | 0.028507 | 0.028507 | 0.028507 | 0.0 | 6.70 Comm | 0.013078 | 0.013078 | 0.013078 | 0.0 | 3.08 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.13 Other | | 0.03638 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 77 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249665 -388.92735 -388.92735 -371.22698 -351.38092 -162.2584 -600.0416 -388.92735 0 249700 -388.93696 -388.93696 -46.110396 -105.49199 -55.243285 22.404091 -388.93696 0 249800 -388.93869 -388.93869 1.0501497 1.3900466 1.123079 0.63732349 -388.93869 0 249900 -388.93871 -388.93871 -0.45036162 -1.4292167 0.84751238 -0.76938053 -388.93871 0 250000 -388.93871 -388.93871 0.36568977 0.53860537 0.28291312 0.27555082 -388.93871 0 250100 -388.93872 -388.93872 -0.1374087 -0.2207312 -0.12184403 -0.069650861 -388.93872 0 250200 -388.93872 -388.93872 -0.84951431 -1.1164152 -0.070384611 -1.3617431 -388.93872 0 250300 -388.93872 -388.93872 -0.0284057 -0.01352425 -0.037489602 -0.034203248 -388.93872 0 250400 -388.93872 -388.93872 0.00040003221 -0.0054715009 0.00214802 0.0045235775 -388.93872 0 250500 -388.93872 -388.93872 -0.0023823656 -0.003981078 -0.0044558598 0.0012898409 -388.93872 0 250600 -388.93872 -388.93872 9.1951003e-07 -7.9695345e-06 -2.2631986e-07 1.0954384e-05 -388.93872 0 250700 -388.93872 -388.93872 1.2333858e-08 -1.2139925e-07 4.6827221e-08 1.1157361e-07 -388.93872 0 250800 -388.93872 -388.93872 -1.1170728e-07 -1.0965666e-07 -1.4693167e-07 -7.8533496e-08 -388.93872 0 250833 -388.93872 -388.93872 2.1810673e-09 8.4459728e-10 2.6401776e-09 3.0584271e-09 -388.93872 0 Loop time of 1.24273 on 1 procs for 1168 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 = -388.927351286 -388.938716327 -388.938716327 Force two-norm initial, final = 0.891902 6.603e-12 Force max component initial, final = 0.714917 3.64396e-12 Final line search alpha, max atom move = 1 3.64396e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98956 | 0.98956 | 0.98956 | 0.0 | 79.63 Neigh | 0.052654 | 0.052654 | 0.052654 | 0.0 | 4.24 Comm | 0.059202 | 0.059202 | 0.059202 | 0.0 | 4.76 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.10 Other | | 0.1399 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250833 -389.04864 -389.04864 -472.41979 -304.226 -199.24508 -913.78828 -389.04864 0 250900 -389.06158 -389.06158 -42.634635 -78.681556 -54.289469 5.0671194 -389.06158 0 251000 -389.06194 -389.06194 -21.033642 -24.460946 -18.145263 -20.494718 -389.06194 0 251100 -389.06197 -389.06197 -0.19392927 0.84995667 -2.1178191 0.68607464 -389.06197 0 251200 -389.06197 -389.06197 2.5692312 2.8100817 3.6574286 1.2401832 -389.06197 0 251300 -389.06197 -389.06197 0.34174335 -0.049261148 0.29385305 0.78063815 -389.06197 0 251400 -389.06197 -389.06197 0.13152725 0.083901568 0.21787231 0.092807878 -389.06197 0 251500 -389.06197 -389.06197 0.14378265 0.10721079 0.19267875 0.13145841 -389.06197 0 251600 -389.06197 -389.06197 -0.043231718 0.021619499 -0.062359482 -0.088955171 -389.06197 0 251700 -389.06197 -389.06197 -0.00011630527 0.0061045941 -0.0091843592 0.0027308492 -389.06197 0 251800 -389.06197 -389.06197 8.5519363e-07 1.9101807e-05 -3.6910711e-05 2.0374486e-05 -389.06197 0 251900 -389.06197 -389.06197 1.4233404e-08 -4.0381226e-07 1.1248816e-07 3.3402432e-07 -389.06197 0 252000 -389.06197 -389.06197 -4.2553217e-09 -1.1222029e-09 -1.7388354e-08 5.7445913e-09 -389.06197 0 252100 -389.06197 -389.06197 -2.7174108e-08 8.0187687e-09 -9.202817e-08 2.4870776e-09 -389.06197 0 252149 -389.06197 -389.06197 -5.8125584e-09 -7.9188066e-09 -3.6479839e-09 -5.8708847e-09 -389.06197 0 Loop time of 1.45237 on 1 procs for 1316 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 = -389.048639589 -389.061974485 -389.061974485 Force two-norm initial, final = 1.21293 1.50662e-11 Force max component initial, final = 1.08754 9.41442e-12 Final line search alpha, max atom move = 1 9.41442e-12 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2262 | 1.2262 | 1.2262 | 0.0 | 84.43 Neigh | 0.035698 | 0.035698 | 0.035698 | 0.0 | 2.46 Comm | 0.047651 | 0.047651 | 0.047651 | 0.0 | 3.28 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.02 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.09 Other | | 0.1411 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252149 -389.18135 -389.18135 -335.77066 -127.13088 -105.65469 -774.5264 -389.18135 0 252200 -389.18998 -389.18998 -21.212667 -25.14709 -36.404743 -2.0861681 -389.18998 0 252300 -389.19037 -389.19037 -10.454029 -25.435526 -4.3531892 -1.5733734 -389.19037 0 252400 -389.19038 -389.19038 -3.0772694 -3.1688573 -2.7580995 -3.3048514 -389.19038 0 252500 -389.19039 -389.19039 0.72755485 0.20867695 1.3012755 0.67271213 -389.19039 0 252600 -389.19039 -389.19039 -0.0018254435 0.007111242 -0.0080585553 -0.0045290171 -389.19039 0 252700 -389.19039 -389.19039 6.0203648e-05 0.00065220795 -0.00086034517 0.00038874816 -389.19039 0 252800 -389.19039 -389.19039 -0.0001086577 -7.8772818e-05 -0.00012142152 -0.00012577876 -389.19039 0 252900 -389.19039 -389.19039 1.2552411e-07 1.3556744e-07 4.0355116e-08 2.0064978e-07 -389.19039 0 253000 -389.19039 -389.19039 -3.5783954e-08 -9.1830915e-08 2.0040594e-08 -3.5561542e-08 -389.19039 0 253080 -389.19039 -389.19039 -7.9923649e-11 -1.4665106e-09 2.2265225e-09 -9.9978281e-10 -389.19039 0 Loop time of 0.937518 on 1 procs for 931 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18135245 -389.190389422 -389.190389422 Force two-norm initial, final = 0.989231 4.78335e-12 Force max component initial, final = 0.920922 2.64592e-12 Final line search alpha, max atom move = 1 2.64592e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71833 | 0.71833 | 0.71833 | 0.0 | 76.62 Neigh | 0.092667 | 0.092667 | 0.092667 | 0.0 | 9.88 Comm | 0.027564 | 0.027564 | 0.027564 | 0.0 | 2.94 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.11 Other | | 0.09776 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253080 -389.30341 -389.30341 -243.89198 -48.360367 -52.966987 -630.3486 -389.30341 0 253100 -389.3093 -389.3093 -24.334025 -79.339055 -91.262689 97.599667 -389.3093 0 253200 -389.31007 -389.31007 2.6030701 1.4283911 3.2844772 3.096342 -389.31007 0 253300 -389.3101 -389.3101 -2.1611774 -2.9876371 -1.6851619 -1.8107333 -389.3101 0 253400 -389.3101 -389.3101 -0.84170322 -1.2915801 -0.96552049 -0.26800912 -389.3101 0 253500 -389.3101 -389.3101 -0.16677982 0.3294042 -0.31500144 -0.51474221 -389.3101 0 253600 -389.3101 -389.3101 -0.82577161 -0.81995317 -1.4566227 -0.20073897 -389.3101 0 253700 -389.3101 -389.3101 -0.088135726 -0.21106137 -0.045970903 -0.0073749043 -389.3101 0 253800 -389.3101 -389.3101 0.041469216 0.047835081 0.039472037 0.037100529 -389.3101 0 253900 -389.3101 -389.3101 0.0025895921 -0.0005014374 0.0027515784 0.0055186354 -389.3101 0 254000 -389.3101 -389.3101 1.9239521e-06 -3.8321196e-06 1.6607534e-05 -7.003558e-06 -389.3101 0 254089 -389.3101 -389.3101 -1.1709335e-06 -1.791846e-06 -8.9420384e-07 -8.2675048e-07 -389.3101 0 Loop time of 1.5087 on 1 procs for 1009 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303408465 -389.310099559 -389.310099559 Force two-norm initial, final = 0.802896 2.99418e-09 Force max component initial, final = 0.749066 2.12794e-09 Final line search alpha, max atom move = 1 2.12794e-09 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1803 | 1.1803 | 1.1803 | 0.0 | 78.23 Neigh | 0.047125 | 0.047125 | 0.047125 | 0.0 | 3.12 Comm | 0.058991 | 0.058991 | 0.058991 | 0.0 | 3.91 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.07 Other | | 0.221 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254089 -389.40995 -389.40995 -246.81581 -110.475 -102.54592 -527.4265 -389.40995 0 254100 -389.41434 -389.41434 38.904853 33.411927 30.98179 52.32084 -389.41434 0 254200 -389.41513 -389.41513 3.4310555 -9.4922106 12.224481 7.5608963 -389.41513 0 254300 -389.41516 -389.41516 -1.5373562 -1.6235092 -2.0820111 -0.90654823 -389.41516 0 254400 -389.41516 -389.41516 -0.34141817 -0.32338298 -0.38902452 -0.31184702 -389.41516 0 254500 -389.41516 -389.41516 -0.063890024 -0.064698952 0.013786255 -0.14075737 -389.41516 0 254600 -389.41516 -389.41516 -0.0011571785 -0.0011946095 -0.0010761134 -0.0012008126 -389.41516 0 254700 -389.41516 -389.41516 -1.5859509e-05 0.00034272193 -0.00013658434 -0.00025371612 -389.41516 0 254800 -389.41516 -389.41516 1.9060564e-06 4.7507509e-06 -1.3473578e-05 1.4440996e-05 -389.41516 0 254866 -389.41516 -389.41516 -1.6632281e-08 -1.441591e-08 3.0735029e-08 -6.6215962e-08 -389.41516 0 Loop time of 0.943624 on 1 procs for 777 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409945903 -389.41515952 -389.41515952 Force two-norm initial, final = 0.696662 8.9e-11 Force max component initial, final = 0.626502 7.86631e-11 Final line search alpha, max atom move = 1 7.86631e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7475 | 0.7475 | 0.7475 | 0.0 | 79.22 Neigh | 0.080487 | 0.080487 | 0.080487 | 0.0 | 8.53 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 2.13 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.08 Other | | 0.09462 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 112 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254866 -389.49565 -389.49565 -103.05305 34.667797 -37.070115 -306.75683 -389.49565 0 254900 -389.49791 -389.49791 -37.565022 -90.398124 10.632249 -32.929191 -389.49791 0 255000 -389.49803 -389.49803 -0.2382474 3.0977022 -2.4027632 -1.4096812 -389.49803 0 255100 -389.49804 -389.49804 0.62562406 0.5929155 0.071322204 1.2126345 -389.49804 0 255200 -389.49804 -389.49804 -0.86402555 -0.97755165 -0.80732294 -0.80720205 -389.49804 0 255300 -389.49804 -389.49804 -0.0082157944 -0.01014372 -0.0084434442 -0.0060602187 -389.49804 0 255322 -389.49804 -389.49804 -0.00091863811 -0.0053641566 -0.0056374011 0.0082456433 -389.49804 0 Loop time of 0.653416 on 1 procs for 456 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.495648978 -389.498035796 -389.498035796 Force two-norm initial, final = 0.407684 1.36584e-05 Force max component initial, final = 0.364233 9.79232e-06 Final line search alpha, max atom move = 1 9.79232e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50675 | 0.50675 | 0.50675 | 0.0 | 77.55 Neigh | 0.015742 | 0.015742 | 0.015742 | 0.0 | 2.41 Comm | 0.023375 | 0.023375 | 0.023375 | 0.0 | 3.58 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.07 Other | | 0.107 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255322 -389.5495 -389.5495 -48.137466 84.526572 24.013662 -252.95263 -389.5495 0 255400 -389.55043 -389.55043 -1.5632113 0.69727224 -1.6908749 -3.6960314 -389.55043 0 255500 -389.55044 -389.55044 -0.5076019 0.15491076 0.021593233 -1.6993097 -389.55044 0 255600 -389.55044 -389.55044 0.18327844 0.21960465 -0.01459502 0.3448257 -389.55044 0 255700 -389.55044 -389.55044 0.0018110741 0.0034702578 0.0014476875 0.00051527705 -389.55044 0 255735 -389.55044 -389.55044 -0.0021709511 -0.0018209719 -0.0064833066 0.0017914252 -389.55044 0 Loop time of 0.610536 on 1 procs for 413 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.549503675 -389.550442976 -389.550442976 Force two-norm initial, final = 0.33233 1.181e-05 Force max component initial, final = 0.300291 7.69584e-06 Final line search alpha, max atom move = 1 7.69584e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47715 | 0.47715 | 0.47715 | 0.0 | 78.15 Neigh | 0.027831 | 0.027831 | 0.027831 | 0.0 | 4.56 Comm | 0.010513 | 0.010513 | 0.010513 | 0.0 | 1.72 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.07 Other | | 0.09455 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255735 -389.56858 -389.56858 15.061448 61.915479 66.038265 -82.769399 -389.56858 0 255800 -389.56863 -389.56863 1.7174926 2.1908042 1.1534826 1.808191 -389.56863 0 255900 -389.56863 -389.56863 -0.15980854 0.17151678 -0.69029255 0.03935015 -389.56863 0 256000 -389.56863 -389.56863 -0.33358922 -0.60668342 -0.60900939 0.21492515 -389.56863 0 256100 -389.56863 -389.56863 -0.26315581 -0.37533698 -0.24077832 -0.17335212 -389.56863 0 256200 -389.56863 -389.56863 0.00037611219 0.00042853117 0.00014739006 0.00055241533 -389.56863 0 256300 -389.56863 -389.56863 1.181951e-05 5.2767316e-06 3.5840359e-05 -5.6585601e-06 -389.56863 0 256400 -389.56863 -389.56863 9.5002307e-07 1.5007953e-06 -4.3577771e-07 1.7850517e-06 -389.56863 0 256469 -389.56863 -389.56863 1.7868957e-08 1.3192393e-08 1.6535409e-07 -1.2493961e-07 -389.56863 0 Loop time of 0.919153 on 1 procs for 734 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.568583788 -389.568632619 -389.568632619 Force two-norm initial, final = 0.146174 2.48157e-10 Force max component initial, final = 0.0982515 1.96272e-10 Final line search alpha, max atom move = 1 1.96272e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77777 | 0.77777 | 0.77777 | 0.0 | 84.62 Neigh | 0.009546 | 0.009546 | 0.009546 | 0.0 | 1.04 Comm | 0.04529 | 0.04529 | 0.04529 | 0.0 | 4.93 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.08 Other | | 0.08566 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256469 -389.55728 -389.55728 94.699976 31.610218 97.474091 155.01562 -389.55728 0 256500 -389.55762 -389.55762 2.420266 2.1164783 3.73094 1.4133798 -389.55762 0 256600 -389.55764 -389.55764 -0.03734283 -0.33274395 0.035675791 0.18503967 -389.55764 0 256700 -389.55764 -389.55764 -0.22966429 -0.01693218 -0.42412878 -0.2479319 -389.55764 0 256800 -389.55764 -389.55764 0.00071874875 0.00069279579 0.00048547538 0.00097797508 -389.55764 0 256900 -389.55764 -389.55764 2.5472769e-05 2.5848737e-05 2.6511456e-05 2.4058114e-05 -389.55764 0 257000 -389.55764 -389.55764 2.5703844e-07 2.6174795e-07 2.8468223e-07 2.2468514e-07 -389.55764 0 257100 -389.55764 -389.55764 -1.476894e-09 4.9601054e-09 1.5738983e-09 -1.0964686e-08 -389.55764 0 257123 -389.55764 -389.55764 -1.4175405e-09 -4.8116429e-09 1.7918141e-09 -1.2327927e-09 -389.55764 0 Loop time of 0.58802 on 1 procs for 654 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557276109 -389.557637859 -389.557637859 Force two-norm initial, final = 0.230347 9.37899e-12 Force max component initial, final = 0.184014 5.71268e-12 Final line search alpha, max atom move = 1 5.71268e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51091 | 0.51091 | 0.51091 | 0.0 | 86.89 Neigh | 0.0095656 | 0.0095656 | 0.0095656 | 0.0 | 1.63 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 2.68 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.11 Other | | 0.05101 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257123 -389.52297 -389.52297 89.584529 -5.4317375 77.268276 196.91705 -389.52297 0 257200 -389.52374 -389.52374 16.642848 29.717348 5.80777 14.403426 -389.52374 0 257300 -389.52375 -389.52375 -0.11032105 -0.25538699 0.43125701 -0.50683317 -389.52375 0 257400 -389.52375 -389.52375 -0.013259072 -0.048310316 -0.047384742 0.055917843 -389.52375 0 257500 -389.52375 -389.52375 -0.0044416818 -0.025670563 0.085785497 -0.073439979 -389.52375 0 257516 -389.52375 -389.52375 -0.0061673951 0.0014019095 -0.0067599468 -0.013144148 -389.52375 0 Loop time of 0.324291 on 1 procs for 393 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 = -389.522969902 -389.523748735 -389.523748735 Force two-norm initial, final = 0.270309 4.68711e-05 Force max component initial, final = 0.23378 1.56037e-05 Final line search alpha, max atom move = 1 1.56037e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26823 | 0.26823 | 0.26823 | 0.0 | 82.71 Neigh | 0.013614 | 0.013614 | 0.013614 | 0.0 | 4.20 Comm | 0.010376 | 0.010376 | 0.010376 | 0.0 | 3.20 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.12 Other | | 0.03159 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257516 -389.47827 -389.47827 -0.9019296 -14.277277 -126.09265 137.66414 -389.47827 0 257600 -389.4787 -389.4787 -4.7845998 -5.7297669 -4.5824205 -4.041612 -389.4787 0 257700 -389.4787 -389.4787 -0.013451507 0.023058969 -0.11241093 0.048997436 -389.4787 0 257800 -389.4787 -389.4787 -0.0044023116 -0.012189895 0.00012188854 -0.0011389287 -389.4787 0 257900 -389.4787 -389.4787 3.5285148e-06 6.8676044e-05 -5.3685893e-05 -4.4046067e-06 -389.4787 0 258000 -389.4787 -389.4787 -3.3355391e-06 -1.0232394e-06 -5.5627246e-06 -3.4206535e-06 -389.4787 0 258100 -389.4787 -389.4787 -3.6786299e-08 -4.1985756e-08 -2.5556292e-08 -4.2816848e-08 -389.4787 0 258193 -389.4787 -389.4787 2.1661333e-09 7.4029932e-11 1.9838713e-09 4.4404986e-09 -389.4787 0 Loop time of 0.885562 on 1 procs for 677 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478274297 -389.478704256 -389.478704256 Force two-norm initial, final = 0.234792 5.90091e-12 Force max component initial, final = 0.163457 5.27156e-12 Final line search alpha, max atom move = 1 5.27156e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76744 | 0.76744 | 0.76744 | 0.0 | 86.66 Neigh | 0.0089695 | 0.0089695 | 0.0089695 | 0.0 | 1.01 Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 2.03 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.08 Other | | 0.09028 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258193 -389.41941 -389.41941 110.47657 -40.768274 79.993144 292.20484 -389.41941 0 258200 -389.42057 -389.42057 -48.371836 -66.372005 -46.22977 -32.513733 -389.42057 0 258300 -389.42094 -389.42094 -2.4187836 -7.9951369 1.9246945 -1.1859086 -389.42094 0 258400 -389.42095 -389.42095 -0.12488405 -0.044066301 -0.12138214 -0.20920369 -389.42095 0 258500 -389.42095 -389.42095 -0.29815879 -0.46589855 -0.019390997 -0.40918683 -389.42095 0 258600 -389.42095 -389.42095 0.0049786981 0.01980832 -0.007800625 0.0029283999 -389.42095 0 258692 -389.42095 -389.42095 0.0016825073 0.0040141116 0.0076286324 -0.0065952223 -389.42095 0 Loop time of 0.52496 on 1 procs for 499 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419414974 -389.420947687 -389.420947687 Force two-norm initial, final = 0.390838 1.55606e-05 Force max component initial, final = 0.346959 9.05947e-06 Final line search alpha, max atom move = 1 9.05947e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38499 | 0.38499 | 0.38499 | 0.0 | 73.34 Neigh | 0.090368 | 0.090368 | 0.090368 | 0.0 | 17.21 Comm | 0.013209 | 0.013209 | 0.013209 | 0.0 | 2.52 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.09 Other | | 0.03583 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258692 -389.35671 -389.35671 104.37767 -73.016296 64.798148 321.35115 -389.35671 0 258700 -389.35789 -389.35789 -14.774902 -10.918287 -10.141265 -23.265154 -389.35789 0 258800 -389.35829 -389.35829 -1.0847848 1.5116845 8.699519 -13.465558 -389.35829 0 258900 -389.35829 -389.35829 -0.29061291 -1.0061875 -0.76913061 0.90347936 -389.35829 0 259000 -389.35829 -389.35829 -0.50568009 -0.46261509 -0.2386055 -0.81581968 -389.35829 0 259100 -389.35829 -389.35829 -0.067741496 -0.023390477 0.20661044 -0.38644445 -389.35829 0 259200 -389.35829 -389.35829 0.00077667315 0.0016536572 0.0019804191 -0.0013040568 -389.35829 0 259300 -389.35829 -389.35829 0.00034594397 0.00033537751 0.00041087651 0.0002915779 -389.35829 0 259400 -389.35829 -389.35829 5.9651942e-07 -2.2832708e-05 7.0209986e-06 1.7601267e-05 -389.35829 0 259500 -389.35829 -389.35829 -5.6496303e-08 -1.1496362e-07 5.8287422e-08 -1.1281271e-07 -389.35829 0 259512 -389.35829 -389.35829 -1.4239394e-09 -5.1558694e-09 -1.9285694e-09 2.8126206e-09 -389.35829 0 Loop time of 0.661783 on 1 procs for 820 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 = -389.356708448 -389.358288796 -389.358288796 Force two-norm initial, final = 0.424005 1.043e-11 Force max component initial, final = 0.381629 6.12482e-12 Final line search alpha, max atom move = 1 6.12482e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52597 | 0.52597 | 0.52597 | 0.0 | 79.48 Neigh | 0.02559 | 0.02559 | 0.02559 | 0.0 | 3.87 Comm | 0.051762 | 0.051762 | 0.051762 | 0.0 | 7.82 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.11 Other | | 0.05757 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259512 -389.29643 -389.29643 79.680651 -100.65488 48.208386 291.48845 -389.29643 0 259600 -389.29764 -389.29764 2.2654879 2.526753 1.3858138 2.8838968 -389.29764 0 259700 -389.29765 -389.29765 -0.019817176 0.026627864 -0.044016468 -0.042062924 -389.29765 0 259800 -389.29765 -389.29765 0.013041767 -0.00042291956 0.021539381 0.01800884 -389.29765 0 259900 -389.29765 -389.29765 -0.001564892 -0.0015467893 -0.0016133401 -0.0015345465 -389.29765 0 260000 -389.29765 -389.29765 2.5520524e-07 4.7205521e-07 3.7047741e-08 2.5651275e-07 -389.29765 0 260100 -389.29765 -389.29765 3.693406e-10 -3.9621207e-09 -4.6286896e-09 9.6988321e-09 -389.29765 0 260104 -389.29765 -389.29765 -6.4099893e-08 1.2919293e-08 -2.4876572e-08 -1.803424e-07 -389.29765 0 Loop time of 0.406895 on 1 procs for 592 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296433495 -389.297645251 -389.297645251 Force two-norm initial, final = 0.390964 2.22817e-10 Force max component initial, final = 0.346221 2.1417e-10 Final line search alpha, max atom move = 1 2.1417e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3304 | 0.3304 | 0.3304 | 0.0 | 81.20 Neigh | 0.024177 | 0.024177 | 0.024177 | 0.0 | 5.94 Comm | 0.014128 | 0.014128 | 0.014128 | 0.0 | 3.47 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.14 Other | | 0.03752 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260104 -389.24374 -389.24374 86.407884 -54.96945 47.979104 266.214 -389.24374 0 260200 -389.24466 -389.24466 -2.2557585 -12.672896 -28.940428 34.846049 -389.24466 0 260300 -389.24467 -389.24467 -0.25181922 -0.23159863 -0.28552148 -0.23833753 -389.24467 0 260400 -389.24467 -389.24467 -0.22800441 -0.017645587 -0.61411094 -0.052256693 -389.24467 0 260500 -389.24467 -389.24467 0.034377568 0.20870091 -0.09770183 -0.0078663779 -389.24467 0 260579 -389.24467 -389.24467 -0.0021883876 -0.0020134087 -0.0024634579 -0.0020882963 -389.24467 0 Loop time of 0.427137 on 1 procs for 475 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243741196 -389.244672226 -389.244672226 Force two-norm initial, final = 0.34498 5.17895e-06 Force max component initial, final = 0.316243 2.92694e-06 Final line search alpha, max atom move = 1 2.92694e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35026 | 0.35026 | 0.35026 | 0.0 | 82.00 Neigh | 0.03134 | 0.03134 | 0.03134 | 0.0 | 7.34 Comm | 0.012314 | 0.012314 | 0.012314 | 0.0 | 2.88 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.10 Other | | 0.03273 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260579 -389.20275 -389.20275 121.26328 55.969456 42.830377 264.99 -389.20275 0 260600 -389.20346 -389.20346 -17.509872 -9.5879049 -14.366194 -28.575518 -389.20346 0 260700 -389.20356 -389.20356 -0.1267024 0.82134167 -0.77414241 -0.42730646 -389.20356 0 260800 -389.20356 -389.20356 0.16743546 -0.05423137 0.13432503 0.42221272 -389.20356 0 260900 -389.20356 -389.20356 -0.032923906 0.062617994 0.067206557 -0.22859627 -389.20356 0 261000 -389.20356 -389.20356 -0.051699101 -0.042719344 -0.032696291 -0.079681669 -389.20356 0 261100 -389.20356 -389.20356 0.0037590282 0.0029809104 0.0046759237 0.0036202505 -389.20356 0 261200 -389.20356 -389.20356 -3.4461801e-06 -5.2116411e-06 -2.0208221e-06 -3.1060771e-06 -389.20356 0 261300 -389.20356 -389.20356 -5.7886229e-06 -1.9302708e-06 -1.0557571e-05 -4.8780268e-06 -389.20356 0 261400 -389.20356 -389.20356 -1.1487849e-09 -6.9985852e-09 -9.0093136e-09 1.2561544e-08 -389.20356 0 261473 -389.20356 -389.20356 -3.9542149e-09 -5.0892511e-09 -7.2751219e-09 5.0172811e-10 -389.20356 0 Loop time of 0.661559 on 1 procs for 894 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 = -389.202748548 -389.203559459 -389.203559459 Force two-norm initial, final = 0.340109 1.07489e-11 Force max component initial, final = 0.314833 8.64581e-12 Final line search alpha, max atom move = 1 8.64581e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54974 | 0.54974 | 0.54974 | 0.0 | 83.10 Neigh | 0.02246 | 0.02246 | 0.02246 | 0.0 | 3.40 Comm | 0.021344 | 0.021344 | 0.021344 | 0.0 | 3.23 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.12 Other | | 0.06702 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261473 -389.17258 -389.17258 62.800317 -13.606189 7.2952068 194.71193 -389.17258 0 261500 -389.17294 -389.17294 -15.052019 -45.259843 11.806503 -11.702716 -389.17294 0 261600 -389.17299 -389.17299 0.19443144 -0.74314305 0.17886579 1.1475716 -389.17299 0 261700 -389.17299 -389.17299 -0.062623644 -0.055430225 -0.051521409 -0.080919298 -389.17299 0 261800 -389.17299 -389.17299 -0.030686998 -0.019983109 -0.011055319 -0.061022567 -389.17299 0 261900 -389.17299 -389.17299 -0.0037117423 -0.04003737 0.0054418911 0.023460252 -389.17299 0 262000 -389.17299 -389.17299 -0.00020746883 -0.0002185199 -0.00013610293 -0.00026778366 -389.17299 0 262100 -389.17299 -389.17299 -7.4403067e-06 -4.4637711e-06 -1.2642302e-06 -1.6592919e-05 -389.17299 0 262200 -389.17299 -389.17299 -8.3122004e-09 1.956181e-08 -3.4914639e-08 -9.5837718e-09 -389.17299 0 262300 -389.17299 -389.17299 -3.8479428e-09 -6.4189249e-09 -7.0890908e-09 1.9641874e-09 -389.17299 0 262304 -389.17299 -389.17299 -1.6105289e-09 -1.3433796e-09 -1.8508685e-09 -1.6373386e-09 -389.17299 0 Loop time of 0.994542 on 1 procs for 831 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172580668 -389.172986576 -389.172986576 Force two-norm initial, final = 0.241556 9.7914e-12 Force max component initial, final = 0.231376 2.19977e-12 Final line search alpha, max atom move = 1 2.19977e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86539 | 0.86539 | 0.86539 | 0.0 | 87.01 Neigh | 0.019691 | 0.019691 | 0.019691 | 0.0 | 1.98 Comm | 0.021915 | 0.021915 | 0.021915 | 0.0 | 2.20 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.013583 | 0.013583 | 0.013583 | 0.0 | 1.37 Other | | 0.07375 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262304 -389.15272 -389.15272 124.06729 153.46767 16.723646 202.01054 -389.15272 0 262400 -389.15309 -389.15309 4.3787678 10.538613 -0.81849414 3.4161844 -389.15309 0 262500 -389.1531 -389.1531 0.86396983 1.9747328 -0.35250657 0.96968331 -389.1531 0 262600 -389.1531 -389.1531 1.2327187 1.4182864 0.10124548 2.1786242 -389.1531 0 262700 -389.1531 -389.1531 0.4923367 0.62451483 0.28571147 0.56678379 -389.1531 0 262800 -389.1531 -389.1531 0.014975318 -0.011283407 -0.00040601689 0.05661538 -389.1531 0 262808 -389.1531 -389.1531 0.020929124 0.0048869032 0.03153062 0.026369849 -389.1531 0 Loop time of 0.445019 on 1 procs for 504 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 = -389.152722252 -389.153098552 -389.153098552 Force two-norm initial, final = 0.307499 6.03192e-05 Force max component initial, final = 0.240073 3.74832e-05 Final line search alpha, max atom move = 1 3.74832e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36802 | 0.36802 | 0.36802 | 0.0 | 82.70 Neigh | 0.016428 | 0.016428 | 0.016428 | 0.0 | 3.69 Comm | 0.014219 | 0.014219 | 0.014219 | 0.0 | 3.20 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.14 Other | | 0.04563 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14403 ave 14403 max 14403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14403 Ave neighs/atom = 124.164 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262808 -389.14365 -389.14365 58.647435 35.965005 2.9324241 137.04487 -389.14365 0 262900 -389.14376 -389.14376 -0.67664851 -0.25919807 -1.132801 -0.63794642 -389.14376 0 263000 -389.14376 -389.14376 -0.00092072594 -0.23372944 -0.049305928 0.28027319 -389.14376 0 263100 -389.14376 -389.14376 0.011124381 0.047771379 0.023144011 -0.037542247 -389.14376 0 263200 -389.14376 -389.14376 0.00012353238 0.00063427535 0.0006405581 -0.00090423632 -389.14376 0 263298 -389.14376 -389.14376 -0.00051741831 -0.00056204764 -0.00049211997 -0.00049808731 -389.14376 0 Loop time of 0.578923 on 1 procs for 490 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 = -389.143647636 -389.143759274 -389.143759274 Force two-norm initial, final = 0.169864 1.2009e-06 Force max component initial, final = 0.162895 6.6811e-07 Final line search alpha, max atom move = 1 6.6811e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46541 | 0.46541 | 0.46541 | 0.0 | 80.39 Neigh | 0.012162 | 0.012162 | 0.012162 | 0.0 | 2.10 Comm | 0.026423 | 0.026423 | 0.026423 | 0.0 | 4.56 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.10 Other | | 0.07428 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263298 -389.14256 -389.14256 -32.136528 -136.73461 -22.402126 62.727154 -389.14256 0 263300 -389.14258 -389.14258 -11.184153 -12.073642 -9.996068 -11.482749 -389.14258 0 263400 -389.14263 -389.14263 -0.39487061 -1.1937335 0.34608072 -0.33695904 -389.14263 0 263500 -389.14263 -389.14263 -0.20195758 -0.28952999 -0.13233445 -0.1840083 -389.14263 0 263600 -389.14263 -389.14263 -0.007840646 -0.042745136 0.010065125 0.0091580727 -389.14263 0 263700 -389.14263 -389.14263 -0.0051519606 -0.056661358 0.026286188 0.014919289 -389.14263 0 263800 -389.14263 -389.14263 -5.1534832e-06 -7.2025759e-05 9.6364432e-05 -3.9799123e-05 -389.14263 0 263885 -389.14263 -389.14263 1.4324492e-07 1.6494115e-06 -2.4148523e-06 1.1951755e-06 -389.14263 0 Loop time of 0.882702 on 1 procs for 587 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.142562841 -389.142628844 -389.142628844 Force two-norm initial, final = 0.182588 4.07557e-09 Force max component initial, final = 0.16254 2.8705e-09 Final line search alpha, max atom move = 1 2.8705e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75523 | 0.75523 | 0.75523 | 0.0 | 85.56 Neigh | 0.0046327 | 0.0046327 | 0.0046327 | 0.0 | 0.52 Comm | 0.01424 | 0.01424 | 0.01424 | 0.0 | 1.61 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.07 Other | | 0.1079 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 13 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263885 -389.15314 -389.15314 -1.4730871 -54.590251 -9.3657311 59.536721 -389.15314 0 263900 -389.15324 -389.15324 -0.2871421 0.07766252 -0.8398988 -0.099190032 -389.15324 0 264000 -389.15325 -389.15325 0.12439073 0.14507837 0.20111826 0.026975569 -389.15325 0 264100 -389.15325 -389.15325 -0.0048024854 -0.089618009 -0.018818064 0.094028617 -389.15325 0 264200 -389.15325 -389.15325 -0.015910067 -0.012977206 -0.016773501 -0.017979494 -389.15325 0 264300 -389.15325 -389.15325 4.7806453e-07 5.2029743e-05 4.1902137e-06 -5.4785763e-05 -389.15325 0 264400 -389.15325 -389.15325 1.7504519e-06 1.0538821e-06 4.9653464e-06 -7.6787271e-07 -389.15325 0 264500 -389.15325 -389.15325 -8.954299e-09 -1.5285467e-08 -2.9110845e-09 -8.6663453e-09 -389.15325 0 264600 -389.15325 -389.15325 -2.0438775e-09 -1.1066238e-09 -2.7134304e-09 -2.3115784e-09 -389.15325 0 264634 -389.15325 -389.15325 -4.0000667e-09 -4.0358363e-09 -4.9031766e-09 -3.0611872e-09 -389.15325 0 Loop time of 1.11674 on 1 procs for 749 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.153142183 -389.15325055 -389.15325055 Force two-norm initial, final = 0.105147 1.16317e-11 Force max component initial, final = 0.0707708 5.82843e-12 Final line search alpha, max atom move = 1 5.82843e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92704 | 0.92704 | 0.92704 | 0.0 | 83.01 Neigh | 0.0027351 | 0.0027351 | 0.0027351 | 0.0 | 0.24 Comm | 0.045834 | 0.045834 | 0.045834 | 0.0 | 4.10 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.07 Other | | 0.1402 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 264634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264634 -389.17384 -389.17384 21.123037 18.534988 -11.734828 56.568951 -389.17384 0 264700 -389.17401 -389.17401 1.1572679 0.99423858 0.78175326 1.6958119 -389.17401 0 264800 -389.17401 -389.17401 0.71822216 1.2273982 1.311132 -0.38386377 -389.17401 0 264900 -389.17401 -389.17401 0.39759384 0.090099652 0.8006033 0.30207855 -389.17401 0 265000 -389.17401 -389.17401 0.0054129773 0.1460489 0.028915828 -0.15872579 -389.17401 0 265100 -389.17401 -389.17401 0.0015271925 -0.0063569711 -0.0017200265 0.012658575 -389.17401 0 265200 -389.17401 -389.17401 -0.0015786078 -0.0021728235 -0.0021730428 -0.00038995725 -389.17401 0 265300 -389.17401 -389.17401 -0.0051382547 -0.0057550931 -0.0054242012 -0.0042354698 -389.17401 0 265400 -389.17401 -389.17401 4.1460705e-05 5.2566025e-06 5.1772742e-05 6.7352771e-05 -389.17401 0 265500 -389.17401 -389.17401 6.1695956e-09 1.5610899e-07 -2.7610831e-09 -1.3483912e-07 -389.17401 0 265600 -389.17401 -389.17401 -2.6552326e-10 -1.6588386e-08 2.0262567e-08 -4.4707515e-09 -389.17401 0 265658 -389.17401 -389.17401 -3.828277e-09 2.8820395e-09 -8.2819652e-09 -6.0849051e-09 -389.17401 0 Loop time of 1.1532 on 1 procs for 1024 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173844237 -389.174012114 -389.174012114 Force two-norm initial, final = 0.089865 1.3013e-11 Force max component initial, final = 0.0672434 9.84533e-12 Final line search alpha, max atom move = 1 9.84533e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97499 | 0.97499 | 0.97499 | 0.0 | 84.55 Neigh | 0.019689 | 0.019689 | 0.019689 | 0.0 | 1.71 Comm | 0.043472 | 0.043472 | 0.043472 | 0.0 | 3.77 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.09 Other | | 0.1138 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265658 -389.2071 -389.2071 9.8730293 7.8924471 -25.689562 47.416202 -389.2071 0 265700 -389.20737 -389.20737 0.26341811 0.25544778 0.29149788 0.24330866 -389.20737 0 265800 -389.20737 -389.20737 0.0029837352 0.012222454 -0.032869533 0.029598285 -389.20737 0 265900 -389.20737 -389.20737 0.0089402678 0.012019548 0.0077169451 0.0070843108 -389.20737 0 266000 -389.20737 -389.20737 9.2406353e-05 9.6783535e-06 0.00016860473 9.8935971e-05 -389.20737 0 266100 -389.20737 -389.20737 1.6136074e-08 -2.1325201e-08 3.5316759e-08 3.4416665e-08 -389.20737 0 266181 -389.20737 -389.20737 1.3504382e-09 7.3336702e-09 -7.3814271e-09 4.0990715e-09 -389.20737 0 Loop time of 0.434192 on 1 procs for 523 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 = -389.207100218 -389.207370325 -389.207370325 Force two-norm initial, final = 0.0940012 1.69445e-11 Force max component initial, final = 0.056365 8.77493e-12 Final line search alpha, max atom move = 1 8.77493e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3466 | 0.3466 | 0.3466 | 0.0 | 79.83 Neigh | 0.0030015 | 0.0030015 | 0.0030015 | 0.0 | 0.69 Comm | 0.047052 | 0.047052 | 0.047052 | 0.0 | 10.84 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.12 Other | | 0.03694 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266181 -389.2505 -389.2505 -29.147786 45.423897 -39.529832 -93.337424 -389.2505 0 266200 -389.25096 -389.25096 -33.045903 -41.068918 3.3344439 -61.403234 -389.25096 0 266300 -389.25098 -389.25098 0.18682346 0.33670945 -0.059157535 0.28291847 -389.25098 0 266400 -389.25098 -389.25098 0.010072512 -0.012326786 0.030911743 0.011632578 -389.25098 0 266500 -389.25098 -389.25098 0.00017622787 -0.00074909652 0.0022625659 -0.00098478571 -389.25098 0 266600 -389.25098 -389.25098 -1.0611822e-07 2.6663299e-07 -1.7329046e-07 -4.1169717e-07 -389.25098 0 266612 -389.25098 -389.25098 -9.4285332e-07 -1.0875605e-06 -1.0700525e-06 -6.70947e-07 -389.25098 0 Loop time of 0.358981 on 1 procs for 431 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.250501582 -389.250984736 -389.250984736 Force two-norm initial, final = 0.15689 3.36779e-09 Force max component initial, final = 0.110954 1.2927e-09 Final line search alpha, max atom move = 1 1.2927e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29976 | 0.29976 | 0.29976 | 0.0 | 83.50 Neigh | 0.012484 | 0.012484 | 0.012484 | 0.0 | 3.48 Comm | 0.011088 | 0.011088 | 0.011088 | 0.0 | 3.09 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.12 Other | | 0.03511 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266612 -389.29739 -389.29739 -69.937579 32.284215 -55.047474 -187.04948 -389.29739 0 266700 -389.29822 -389.29822 -2.2081131 2.6897445 -9.5064693 0.19238545 -389.29822 0 266800 -389.29822 -389.29822 0.036964409 0.95637259 -0.79218929 -0.053290074 -389.29822 0 266900 -389.29822 -389.29822 0.048412054 0.19564831 0.21610299 -0.26651514 -389.29822 0 267000 -389.29822 -389.29822 0.0086858242 0.093329022 -0.0244364 -0.042835149 -389.29822 0 267100 -389.29822 -389.29822 0.0080384957 0.0038031964 0.0081174099 0.012194881 -389.29822 0 267200 -389.29822 -389.29822 4.5961414e-05 7.0091377e-05 1.3270638e-05 5.4522227e-05 -389.29822 0 267216 -389.29822 -389.29822 6.4390485e-06 -2.7443118e-05 4.5210759e-05 1.5495049e-06 -389.29822 0 Loop time of 0.541379 on 1 procs for 604 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297394069 -389.298219314 -389.298219314 Force two-norm initial, final = 0.255721 6.47748e-08 Force max component initial, final = 0.222343 5.37363e-08 Final line search alpha, max atom move = 1 5.37363e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46093 | 0.46093 | 0.46093 | 0.0 | 85.14 Neigh | 0.0074298 | 0.0074298 | 0.0074298 | 0.0 | 1.37 Comm | 0.014244 | 0.014244 | 0.014244 | 0.0 | 2.63 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.11 Other | | 0.05806 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267216 -389.34384 -389.34384 -187.43643 -71.318217 -72.30887 -418.68221 -389.34384 0 267300 -389.34601 -389.34601 -5.8662133 -7.5633647 -3.6091953 -6.4260798 -389.34601 0 267400 -389.34608 -389.34608 2.4873377 3.9815112 1.0178338 2.462668 -389.34608 0 267500 -389.34608 -389.34608 -0.11748981 -0.34826855 -0.26708349 0.26288259 -389.34608 0 267600 -389.34608 -389.34608 -0.07110218 -0.095265674 -0.060979615 -0.057061251 -389.34608 0 267700 -389.34608 -389.34608 0.00015523679 0.00036717115 0.00063037835 -0.00053183911 -389.34608 0 267800 -389.34608 -389.34608 -0.00014541589 -0.00011085354 -0.00013048063 -0.00019491352 -389.34608 0 267900 -389.34608 -389.34608 -0.00011825358 -0.00012581802 -0.00012991804 -9.9024675e-05 -389.34608 0 267991 -389.34608 -389.34608 -1.1094603e-07 9.5344064e-07 -2.2387674e-07 -1.062402e-06 -389.34608 0 Loop time of 0.586598 on 1 procs for 775 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343836756 -389.346084567 -389.346084567 Force two-norm initial, final = 0.527778 2.08005e-09 Force max component initial, final = 0.497629 1.26293e-09 Final line search alpha, max atom move = 1 1.26293e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47789 | 0.47789 | 0.47789 | 0.0 | 81.47 Neigh | 0.029714 | 0.029714 | 0.029714 | 0.0 | 5.07 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 3.36 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.13 Other | | 0.0584 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267991 -389.38939 -389.38939 -165.571 -63.092005 -72.968956 -360.65205 -389.38939 0 268000 -389.39047 -389.39047 68.864259 59.826051 60.89803 85.868695 -389.39047 0 268100 -389.39113 -389.39113 -0.86387944 7.3187172 3.7855049 -13.69586 -389.39113 0 268200 -389.39114 -389.39114 -0.23805438 -0.26757112 -0.25976989 -0.18682213 -389.39114 0 268300 -389.39114 -389.39114 -0.0050678732 -0.012368537 0.025789168 -0.028624251 -389.39114 0 268343 -389.39114 -389.39114 0.0042768983 -0.035526192 0.015688981 0.032667907 -389.39114 0 Loop time of 0.31041 on 1 procs for 352 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389388984 -389.39114009 -389.39114009 Force two-norm initial, final = 0.459248 6.23753e-05 Force max component initial, final = 0.428513 4.21966e-05 Final line search alpha, max atom move = 1 4.21966e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24112 | 0.24112 | 0.24112 | 0.0 | 77.68 Neigh | 0.02715 | 0.02715 | 0.02715 | 0.0 | 8.75 Comm | 0.010918 | 0.010918 | 0.010918 | 0.0 | 3.52 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.12 Other | | 0.03076 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268343 -389.4233 -389.4233 -100.75391 -47.901015 -57.237272 -197.12343 -389.4233 0 268400 -389.42402 -389.42402 -1.0586931 -2.8827473 -0.94754555 0.65421356 -389.42402 0 268500 -389.42404 -389.42404 0.014583526 0.15001818 2.3428319 -2.4490995 -389.42404 0 268600 -389.42404 -389.42404 -0.018628512 -0.082186109 -0.12889577 0.15519634 -389.42404 0 268700 -389.42404 -389.42404 -0.0001348853 0.0051423027 0.00177676 -0.0073237186 -389.42404 0 268800 -389.42404 -389.42404 -1.2876006e-06 1.4332663e-05 -9.0169841e-06 -9.1784809e-06 -389.42404 0 268900 -389.42404 -389.42404 1.4373691e-07 2.1376935e-07 1.1390801e-07 1.0353339e-07 -389.42404 0 269000 -389.42404 -389.42404 4.3056231e-09 1.6522542e-09 7.4902759e-09 3.7743391e-09 -389.42404 0 269058 -389.42404 -389.42404 4.6491666e-09 5.6765446e-09 2.9002547e-09 5.3707003e-09 -389.42404 0 Loop time of 0.760066 on 1 procs for 715 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423298271 -389.424040527 -389.424040527 Force two-norm initial, final = 0.264428 1.0102e-11 Force max component initial, final = 0.23415 6.74143e-12 Final line search alpha, max atom move = 1 6.74143e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64231 | 0.64231 | 0.64231 | 0.0 | 84.51 Neigh | 0.044667 | 0.044667 | 0.044667 | 0.0 | 5.88 Comm | 0.018501 | 0.018501 | 0.018501 | 0.0 | 2.43 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.09 Other | | 0.05374 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 78 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269058 -389.43678 -389.43678 -44.412076 -48.471008 -25.844373 -58.920848 -389.43678 0 269100 -389.43691 -389.43691 2.0367928 1.8105822 2.3243201 1.9754759 -389.43691 0 269200 -389.43692 -389.43692 0.34312243 0.78813932 0.24609079 -0.0048628267 -389.43692 0 269300 -389.43692 -389.43692 -0.24066609 -0.66751673 0.34213223 -0.39661378 -389.43692 0 269400 -389.43692 -389.43692 -0.11566319 -0.35262319 0.13561475 -0.12998112 -389.43692 0 269500 -389.43692 -389.43692 0.10948631 0.22292997 0.019228189 0.086300768 -389.43692 0 269600 -389.43692 -389.43692 0.055359205 0.18217525 -0.080309897 0.064212263 -389.43692 0 269700 -389.43692 -389.43692 0.15227029 0.20739986 0.085744698 0.16366632 -389.43692 0 269800 -389.43692 -389.43692 0.028948027 0.024466052 0.038711486 0.023666542 -389.43692 0 269900 -389.43692 -389.43692 2.0545967e-05 -0.00040269762 0.00025424581 0.00021008971 -389.43692 0 270000 -389.43692 -389.43692 1.0295041e-06 1.4222243e-07 2.0521292e-06 8.9416068e-07 -389.43692 0 270100 -389.43692 -389.43692 -2.5806224e-08 -2.2552393e-08 -3.011899e-08 -2.4747288e-08 -389.43692 0 270170 -389.43692 -389.43692 -1.2585018e-09 -4.4135701e-09 1.6678652e-10 4.7127826e-10 -389.43692 0 Loop time of 0.752932 on 1 procs for 1112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436777111 -389.436919461 -389.436919461 Force two-norm initial, final = 0.102374 8.03543e-12 Force max component initial, final = 0.0699769 5.24128e-12 Final line search alpha, max atom move = 1 5.24128e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64531 | 0.64531 | 0.64531 | 0.0 | 85.71 Neigh | 0.0078833 | 0.0078833 | 0.0078833 | 0.0 | 1.05 Comm | 0.023317 | 0.023317 | 0.023317 | 0.0 | 3.10 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.13 Other | | 0.07527 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 25 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270170 -389.42713 -389.42713 -50.518771 -77.516299 -8.1872218 -65.852793 -389.42713 0 270200 -389.42716 -389.42716 -0.67523291 -1.1751683 -0.47214945 -0.37838093 -389.42716 0 270300 -389.42716 -389.42716 0.077983343 0.11710723 -0.10566122 0.22250402 -389.42716 0 270400 -389.42716 -389.42716 0.0013483632 0.0013472807 0.0013957396 0.0013020693 -389.42716 0 270437 -389.42716 -389.42716 -0.001588519 -0.001477416 -0.00068099794 -0.002607143 -389.42716 0 Loop time of 0.286225 on 1 procs for 267 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 = -389.427130506 -389.42715914 -389.42715914 Force two-norm initial, final = 0.121927 3.68873e-06 Force max component initial, final = 0.0920528 3.096e-06 Final line search alpha, max atom move = 1 3.096e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2436 | 0.2436 | 0.2436 | 0.0 | 85.11 Neigh | 0.003134 | 0.003134 | 0.003134 | 0.0 | 1.09 Comm | 0.0056756 | 0.0056756 | 0.0056756 | 0.0 | 1.98 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.08 Other | | 0.03352 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270437 -389.38781 -389.38781 32.769935 -7.6525624 35.61132 70.351048 -389.38781 0 270500 -389.38851 -389.38851 1.2223889 2.7449253 1.2719801 -0.34973863 -389.38851 0 270600 -389.38851 -389.38851 1.4344759 1.8370181 1.5500689 0.91634059 -389.38851 0 270700 -389.38851 -389.38851 0.2543207 0.60969848 0.092319407 0.060944214 -389.38851 0 270800 -389.38851 -389.38851 0.31165475 0.2927461 0.49298655 0.14923161 -389.38851 0 270900 -389.38851 -389.38851 0.26371222 0.58692895 0.28034731 -0.076139602 -389.38851 0 270983 -389.38851 -389.38851 -0.03491802 -0.035038695 -0.04401901 -0.025696354 -389.38851 0 Loop time of 0.800603 on 1 procs for 546 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387807213 -389.388510679 -389.388510679 Force two-norm initial, final = 0.144778 0.000103805 Force max component initial, final = 0.0835383 5.22683e-05 Final line search alpha, max atom move = 1 5.22683e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68166 | 0.68166 | 0.68166 | 0.0 | 85.14 Neigh | 0.024037 | 0.024037 | 0.024037 | 0.0 | 3.00 Comm | 0.026667 | 0.026667 | 0.026667 | 0.0 | 3.33 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.07 Other | | 0.06757 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270983 -389.31902 -389.31902 216.74464 153.69912 99.782177 396.75262 -389.31902 0 271000 -389.3219 -389.3219 -2.0105859 4.1144246 -3.6757227 -6.4704596 -389.3219 0 271100 -389.32214 -389.32214 0.79483454 0.7809271 0.65799172 0.94558478 -389.32214 0 271200 -389.32214 -389.32214 -0.40319613 -0.0039351412 -0.49822326 -0.70742998 -389.32214 0 271300 -389.32214 -389.32214 -0.16598355 -0.12315303 -0.014772973 -0.36002466 -389.32214 0 271400 -389.32214 -389.32214 -0.030565799 0.016662975 -0.084608974 -0.023751399 -389.32214 0 271500 -389.32214 -389.32214 -0.022548035 -0.039366117 -0.0063842362 -0.021893753 -389.32214 0 271600 -389.32214 -389.32214 -5.7682023e-06 -5.4187768e-05 3.7942216e-06 3.308894e-05 -389.32214 0 271700 -389.32214 -389.32214 -1.6232787e-07 1.4925308e-05 -1.0107338e-05 -5.304953e-06 -389.32214 0 271708 -389.32214 -389.32214 4.4961092e-07 4.3361972e-07 4.6487249e-07 4.5034057e-07 -389.32214 0 Loop time of 1.13181 on 1 procs for 725 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31902311 -389.322142258 -389.322142258 Force two-norm initial, final = 0.562304 4.38474e-09 Force max component initial, final = 0.471144 7.9013e-10 Final line search alpha, max atom move = 1 7.9013e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96727 | 0.96727 | 0.96727 | 0.0 | 85.46 Neigh | 0.014859 | 0.014859 | 0.014859 | 0.0 | 1.31 Comm | 0.0501 | 0.0501 | 0.0501 | 0.0 | 4.43 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.07 Other | | 0.09864 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271708 -389.22816 -389.22816 251.77989 119.81762 52.988291 582.53374 -389.22816 0 271800 -389.2332 -389.2332 -12.229031 -27.00945 -2.2034589 -7.474185 -389.2332 0 271900 -389.23326 -389.23326 -0.40720887 0.22583703 -0.77456355 -0.67290008 -389.23326 0 272000 -389.23326 -389.23326 -0.45650469 -0.71291745 -0.60814801 -0.048448616 -389.23326 0 272100 -389.23326 -389.23326 -0.07233386 -0.076544781 -0.045209697 -0.095247103 -389.23326 0 272200 -389.23326 -389.23326 -0.0063868129 -0.0016048561 0.074239451 -0.091795033 -389.23326 0 272300 -389.23326 -389.23326 -0.0015610153 -0.0026123609 -0.001963563 -0.00010712189 -389.23326 0 272400 -389.23326 -389.23326 1.4139155e-05 9.776735e-06 1.156552e-05 2.1075208e-05 -389.23326 0 272450 -389.23326 -389.23326 9.5419403e-08 1.3547874e-06 -1.9710442e-06 9.0251502e-07 -389.23326 0 Loop time of 0.849082 on 1 procs for 742 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228161214 -389.233259976 -389.233259976 Force two-norm initial, final = 0.759897 5.12865e-09 Force max component initial, final = 0.691954 2.34191e-09 Final line search alpha, max atom move = 1 2.34191e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68258 | 0.68258 | 0.68258 | 0.0 | 80.39 Neigh | 0.077171 | 0.077171 | 0.077171 | 0.0 | 9.09 Comm | 0.016992 | 0.016992 | 0.016992 | 0.0 | 2.00 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.08 Other | | 0.07155 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272450 -389.11987 -389.11987 331.85985 149.06351 93.739303 752.77674 -389.11987 0 272500 -389.12726 -389.12726 -31.533126 0.053037243 -36.328197 -58.324218 -389.12726 0 272600 -389.12742 -389.12742 -1.5901478 -1.8660447 -2.1343423 -0.77005646 -389.12742 0 272700 -389.12743 -389.12743 -0.12196034 -0.12528382 0.5370368 -0.77763399 -389.12743 0 272800 -389.12743 -389.12743 -0.0089122697 0.042710824 -0.067093408 -0.0023542252 -389.12743 0 272900 -389.12743 -389.12743 -0.0030588664 -0.0017936844 -0.0026528316 -0.0047300831 -389.12743 0 272967 -389.12743 -389.12743 -7.3611679e-07 -1.1955498e-05 1.5632866e-05 -5.8857182e-06 -389.12743 0 Loop time of 0.606874 on 1 procs for 517 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119873583 -389.127428013 -389.127428013 Force two-norm initial, final = 0.973004 5.46568e-08 Force max component initial, final = 0.894465 1.85823e-08 Final line search alpha, max atom move = 1 1.85823e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5099 | 0.5099 | 0.5099 | 0.0 | 84.02 Neigh | 0.031523 | 0.031523 | 0.031523 | 0.0 | 5.19 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 2.29 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.08 Other | | 0.05095 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272967 -389.00493 -389.00493 403.05975 192.2347 156.99646 859.94809 -389.00493 0 273000 -389.01417 -389.01417 -33.876929 -31.944827 -31.209873 -38.476088 -389.01417 0 273100 -389.01468 -389.01468 -109.67983 -111.26343 -155.1006 -62.675472 -389.01468 0 273200 -389.01473 -389.01473 0.25815175 0.14815779 0.15570197 0.47059549 -389.01473 0 273300 -389.01474 -389.01474 0.33449168 0.073905083 0.82105427 0.10851568 -389.01474 0 273400 -389.01474 -389.01474 0.033303496 -0.0045866969 0.013767301 0.090729885 -389.01474 0 273500 -389.01474 -389.01474 -0.00072517375 -0.0017468208 -0.00084563305 0.00041693259 -389.01474 0 273600 -389.01474 -389.01474 -0.00042761911 0.00050380529 -0.00047758654 -0.0013090761 -389.01474 0 273700 -389.01474 -389.01474 1.5594753e-05 1.5873245e-05 1.6383301e-05 1.4527713e-05 -389.01474 0 273800 -389.01474 -389.01474 4.4522066e-08 3.8846856e-08 4.8153285e-08 4.6566058e-08 -389.01474 0 273828 -389.01474 -389.01474 -1.1934071e-09 5.3096025e-09 -3.7151078e-10 -8.5183131e-09 -389.01474 0 Loop time of 0.685466 on 1 procs for 861 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004927879 -389.014736237 -389.014736237 Force two-norm initial, final = 1.11756 1.26281e-11 Force max component initial, final = 1.02229 1.01257e-11 Final line search alpha, max atom move = 1 1.01257e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54392 | 0.54392 | 0.54392 | 0.0 | 79.35 Neigh | 0.061299 | 0.061299 | 0.061299 | 0.0 | 8.94 Comm | 0.021328 | 0.021328 | 0.021328 | 0.0 | 3.11 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.11 Other | | 0.05799 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273828 -388.89669 -388.89669 444.49367 284.09674 140.79521 908.58905 -388.89669 0 273900 -388.90803 -388.90803 4.8831313 8.1798979 10.875129 -4.405633 -388.90803 0 274000 -388.9086 -388.9086 -1.6145602 -1.5109159 4.3989539 -7.7317186 -388.9086 0 274100 -388.9086 -388.9086 0.93809147 -0.1716882 2.1758728 0.81008976 -388.9086 0 274200 -388.9086 -388.9086 0.23241188 0.79795034 -1.0520079 0.9512932 -388.9086 0 274300 -388.9086 -388.9086 -0.05744722 0.09909739 -0.066488608 -0.20495044 -388.9086 0 274400 -388.9086 -388.9086 -0.065811391 0.018853974 -0.26922007 0.052931921 -388.9086 0 274500 -388.9086 -388.9086 -0.036213288 -0.06120682 -0.042999009 -0.0044340364 -388.9086 0 274600 -388.9086 -388.9086 0.0061219256 0.0054675132 0.0070579845 0.0058402791 -388.9086 0 274700 -388.9086 -388.9086 3.00709e-05 8.8887072e-05 7.680905e-06 -6.355278e-06 -388.9086 0 274800 -388.9086 -388.9086 2.1188678e-06 -3.8919945e-06 6.1588592e-06 4.0897386e-06 -388.9086 0 274900 -388.9086 -388.9086 1.5875715e-07 5.18406e-08 2.1878441e-07 2.0564646e-07 -388.9086 0 274936 -388.9086 -388.9086 -1.225256e-07 -1.5928862e-07 -1.0283127e-07 -1.0545692e-07 -388.9086 0 Loop time of 1.153 on 1 procs for 1108 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.896686471 -388.908602516 -388.908602516 Force two-norm initial, final = 1.19332 2.59003e-10 Force max component initial, final = 1.08086 1.89682e-10 Final line search alpha, max atom move = 1 1.89682e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92781 | 0.92781 | 0.92781 | 0.0 | 80.47 Neigh | 0.084206 | 0.084206 | 0.084206 | 0.0 | 7.30 Comm | 0.027927 | 0.027927 | 0.027927 | 0.0 | 2.42 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.09 Other | | 0.1118 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 137 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274936 -388.80859 -388.80859 434.84915 369.87399 151.72224 782.95121 -388.80859 0 275000 -388.81788 -388.81788 23.757714 -15.126334 17.486491 68.912986 -388.81788 0 275100 -388.81806 -388.81806 0.07678526 0.44848605 -0.35901206 0.14088179 -388.81806 0 275200 -388.81806 -388.81806 0.46488368 1.7015776 0.017320072 -0.32424662 -388.81806 0 275300 -388.81806 -388.81806 -0.20981961 -0.82904823 0.27877777 -0.079188369 -388.81806 0 275400 -388.81806 -388.81806 -0.25943371 -0.27786834 -0.16999941 -0.33043338 -388.81806 0 275500 -388.81806 -388.81806 -0.043419507 -0.044409168 -0.033637838 -0.052211514 -388.81806 0 275600 -388.81806 -388.81806 -0.0078077321 -0.018692979 -0.010393526 0.0056633082 -388.81806 0 275700 -388.81806 -388.81806 1.4999196e-05 5.2052533e-05 5.6322587e-05 -6.337753e-05 -388.81806 0 275800 -388.81806 -388.81806 -9.9987372e-09 3.1127533e-07 3.1082953e-07 -6.5210107e-07 -388.81806 0 275900 -388.81806 -388.81806 5.0270874e-08 -1.0270124e-07 -1.7439e-07 4.2790386e-07 -388.81806 0 276000 -388.81806 -388.81806 5.3185505e-09 6.5323326e-09 5.0087517e-09 4.4145671e-09 -388.81806 0 Loop time of 0.887292 on 1 procs for 1064 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.808591915 -388.818061901 -388.818061901 Force two-norm initial, final = 1.08956 1.20806e-11 Force max component initial, final = 0.932263 7.78335e-12 Final line search alpha, max atom move = 1 7.78335e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74909 | 0.74909 | 0.74909 | 0.0 | 84.42 Neigh | 0.031292 | 0.031292 | 0.031292 | 0.0 | 3.53 Comm | 0.023517 | 0.023517 | 0.023517 | 0.0 | 2.65 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.10 Other | | 0.08232 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276000 -388.73403 -388.73403 321.47863 239.06835 84.941049 640.42648 -388.73403 0 276100 -388.74197 -388.74197 -3.4205351 -5.957351 -6.0452482 1.7409937 -388.74197 0 276200 -388.74201 -388.74201 3.6551702 6.3304258 6.4324325 -1.7973476 -388.74201 0 276300 -388.74202 -388.74202 0.13916214 0.049424945 -0.055926731 0.42398821 -388.74202 0 276400 -388.74202 -388.74202 0.12411078 -0.071772609 1.0170128 -0.57290787 -388.74202 0 276500 -388.74202 -388.74202 0.0030137984 0.0048444479 0.0040461816 0.00015076583 -388.74202 0 276600 -388.74202 -388.74202 0.0051986661 0.004592903 0.0040757362 0.0069273591 -388.74202 0 276700 -388.74202 -388.74202 0.00025570066 -0.0030220727 -0.0060581047 0.0098472794 -388.74202 0 276800 -388.74202 -388.74202 -1.2833621e-05 5.3551506e-05 -7.5143748e-05 -1.6908623e-05 -388.74202 0 276807 -388.74202 -388.74202 1.5653504e-06 -4.3020251e-08 -2.3397748e-07 4.9730488e-06 -388.74202 0 Loop time of 0.749756 on 1 procs for 807 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.734028578 -388.742017937 -388.742017937 Force two-norm initial, final = 0.857566 4.95874e-08 Force max component initial, final = 0.76317 1.01906e-08 Final line search alpha, max atom move = 1 1.01906e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58372 | 0.58372 | 0.58372 | 0.0 | 77.86 Neigh | 0.058803 | 0.058803 | 0.058803 | 0.0 | 7.84 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 2.71 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.10 Other | | 0.08604 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276807 -388.67634 -388.67634 235.31447 201.58662 12.813662 491.54313 -388.67634 0 276900 -388.68303 -388.68303 -11.956044 -13.208814 -12.615114 -10.044205 -388.68303 0 277000 -388.68331 -388.68331 -0.20536941 0.051078801 -0.047499389 -0.61968765 -388.68331 0 277100 -388.68332 -388.68332 -0.54646702 -0.95215653 -0.93946521 0.25222068 -388.68332 0 277200 -388.68332 -388.68332 0.012805966 0.015545154 0.015259038 0.0076137063 -388.68332 0 277300 -388.68332 -388.68332 0.010293685 0.0089512311 0.014907941 0.0070218829 -388.68332 0 277400 -388.68332 -388.68332 0.0059706903 0.0048455018 0.0072152123 0.0058513568 -388.68332 0 277500 -388.68332 -388.68332 0.00097649548 0.00086560643 0.0010576213 0.0010062587 -388.68332 0 277600 -388.68332 -388.68332 -1.554062e-07 -1.927722e-07 -7.1090663e-08 -2.0235573e-07 -388.68332 0 277700 -388.68332 -388.68332 3.6629912e-09 -9.3355482e-09 1.7856998e-08 2.4675233e-09 -388.68332 0 277728 -388.68332 -388.68332 -6.2595626e-10 -5.5086856e-10 -8.2857291e-10 -4.9842731e-10 -388.68332 0 Loop time of 0.69274 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.676340158 -388.683324933 -388.683324933 Force two-norm initial, final = 0.664203 5.76725e-12 Force max component initial, final = 0.586213 1.44632e-12 Final line search alpha, max atom move = 1 1.44632e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54963 | 0.54963 | 0.54963 | 0.0 | 79.34 Neigh | 0.051561 | 0.051561 | 0.051561 | 0.0 | 7.44 Comm | 0.023981 | 0.023981 | 0.023981 | 0.0 | 3.46 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.12 Other | | 0.06658 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277728 -388.63798 -388.63798 155.00798 196.25594 -36.071982 304.83999 -388.63798 0 277800 -388.64233 -388.64233 -20.74864 -4.2605613 -37.040549 -20.944811 -388.64233 0 277900 -388.64254 -388.64254 0.25580282 0.0056524824 -1.5050855 2.2668415 -388.64254 0 278000 -388.64254 -388.64254 1.6674845 0.19401557 1.6821486 3.1262892 -388.64254 0 278100 -388.64255 -388.64255 -0.055260022 -0.22719401 0.050235685 0.011178257 -388.64255 0 278200 -388.64255 -388.64255 -0.36892157 -0.47295852 -0.22611339 -0.40769282 -388.64255 0 278300 -388.64255 -388.64255 -0.20380678 -0.13918995 -0.27504463 -0.19718575 -388.64255 0 278400 -388.64255 -388.64255 -0.083002754 -0.077057408 -0.18639736 0.014446511 -388.64255 0 278500 -388.64255 -388.64255 -0.10216014 -0.097397233 -0.057692052 -0.15139114 -388.64255 0 278598 -388.64255 -388.64255 0.00035716023 0.0024925609 0.00047399887 -0.0018950791 -388.64255 0 Loop time of 0.762411 on 1 procs for 870 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.637978285 -388.642545493 -388.642545493 Force two-norm initial, final = 0.457854 8.34571e-06 Force max component initial, final = 0.363868 2.97678e-06 Final line search alpha, max atom move = 1 2.97678e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62828 | 0.62828 | 0.62828 | 0.0 | 82.41 Neigh | 0.034242 | 0.034242 | 0.034242 | 0.0 | 4.49 Comm | 0.037001 | 0.037001 | 0.037001 | 0.0 | 4.85 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.10 Other | | 0.06196 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 Neighbor list builds = 107 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278598 -388.61433 -388.61433 217.39633 314.99902 -23.344845 360.53482 -388.61433 0 278600 -388.61447 -388.61447 -21.427156 -36.137573 15.265804 -43.409699 -388.61447 0 278700 -388.61843 -388.61843 -7.8910948 0.3043706 -20.443643 -3.5340124 -388.61843 0 278800 -388.61854 -388.61854 0.2157049 0.32347836 0.78376167 -0.46012532 -388.61854 0 278900 -388.61855 -388.61855 1.0055392 0.47006843 1.3818188 1.1647304 -388.61855 0 279000 -388.61855 -388.61855 0.92448762 0.76627334 0.9222901 1.0848994 -388.61855 0 279100 -388.61855 -388.61855 -0.22625811 -0.27682491 -0.12418814 -0.27776126 -388.61855 0 279200 -388.61855 -388.61855 -0.059459932 -0.054814216 -0.068714635 -0.054850946 -388.61855 0 279300 -388.61855 -388.61855 -0.0025516877 -0.013284481 -0.00050892873 0.0061383462 -388.61855 0 279400 -388.61855 -388.61855 0.00012888105 -2.4275286e-05 -0.00024989685 0.00066081527 -388.61855 0 279456 -388.61855 -388.61855 1.4860358e-05 1.2075113e-05 1.5488665e-05 1.7017296e-05 -388.61855 0 Loop time of 0.620348 on 1 procs for 858 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614325753 -388.618546478 -388.618546478 Force two-norm initial, final = 0.586478 3.10802e-08 Force max component initial, final = 0.430625 2.03253e-08 Final line search alpha, max atom move = 1 2.03253e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50762 | 0.50762 | 0.50762 | 0.0 | 81.83 Neigh | 0.019529 | 0.019529 | 0.019529 | 0.0 | 3.15 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 3.07 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.12 Other | | 0.07325 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279456 -388.60888 -388.60888 195.24362 264.67123 -17.339245 338.39888 -388.60888 0 279500 -388.61121 -388.61121 -4.8956927 3.0194782 -27.394592 9.6880359 -388.61121 0 279600 -388.61202 -388.61202 -19.16037 -40.676987 -29.384904 12.580782 -388.61202 0 279700 -388.61207 -388.61207 -6.4798368 -9.1348419 -6.0288055 -4.2758631 -388.61207 0 279800 -388.61207 -388.61207 -2.5800976 -3.5276438 1.5898263 -5.8024752 -388.61207 0 279900 -388.61207 -388.61207 0.18359521 0.15835412 0.34861431 0.043817188 -388.61207 0 280000 -388.61207 -388.61207 0.01213317 0.026060276 -0.012605057 0.02294429 -388.61207 0 280100 -388.61207 -388.61207 0.0078483165 0.0095432148 0.00029825086 0.013703484 -388.61207 0 280200 -388.61207 -388.61207 0.0020937122 0.0022844479 0.0019704979 0.0020261908 -388.61207 0 280300 -388.61207 -388.61207 1.3292535e-06 -1.3393803e-06 6.0241009e-06 -6.9696005e-07 -388.61207 0 280323 -388.61207 -388.61207 -6.215819e-07 -7.4663221e-06 3.1589312e-06 2.4426453e-06 -388.61207 0 Loop time of 1.08933 on 1 procs for 867 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608877987 -388.612071362 -388.612071362 Force two-norm initial, final = 0.522027 2.9871e-08 Force max component initial, final = 0.404482 8.93036e-09 Final line search alpha, max atom move = 1 8.93036e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92243 | 0.92243 | 0.92243 | 0.0 | 84.68 Neigh | 0.047338 | 0.047338 | 0.047338 | 0.0 | 4.35 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 2.04 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.07 Other | | 0.09632 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14168 Ave neighs/atom = 122.138 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280323 -388.61129 -388.61129 84.327185 58.603829 -10.334916 204.71264 -388.61129 0 280400 -388.61292 -388.61292 19.848695 31.513986 29.847471 -1.8153724 -388.61292 0 280500 -388.61327 -388.61327 -1.0928961 -1.2291029 -1.0137435 -1.0358417 -388.61327 0 280600 -388.61331 -388.61331 -1.9227648 1.1509491 -6.5247159 -0.39452767 -388.61331 0 280700 -388.61332 -388.61332 1.5416138 2.0587567 1.4090626 1.157022 -388.61332 0 280800 -388.61332 -388.61332 0.2286326 0.24090999 0.21278865 0.23219915 -388.61332 0 280900 -388.61332 -388.61332 0.25906183 0.22807121 0.16013625 0.38897803 -388.61332 0 281000 -388.61332 -388.61332 0.025282856 0.02984571 -0.038913125 0.084915982 -388.61332 0 281100 -388.61332 -388.61332 -0.00064251802 0.018541642 -0.015122134 -0.0053470622 -388.61332 0 281200 -388.61332 -388.61332 -0.00023003787 -0.0002174332 -0.00026171863 -0.00021096177 -388.61332 0 281300 -388.61332 -388.61332 -3.3121853e-06 -7.9256893e-06 -4.6989708e-06 2.6881043e-06 -388.61332 0 281400 -388.61332 -388.61332 1.9830795e-08 2.1982585e-08 1.5946686e-07 -1.2195706e-07 -388.61332 0 281488 -388.61332 -388.61332 1.944576e-08 6.7250014e-09 1.5164711e-08 3.6447567e-08 -388.61332 0 Loop time of 1.56762 on 1 procs for 1165 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 = -388.611293 -388.613317047 -388.613317047 Force two-norm initial, final = 0.257701 4.90543e-11 Force max component initial, final = 0.24489 4.3588e-11 Final line search alpha, max atom move = 1 4.3588e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1531 | 1.1531 | 1.1531 | 0.0 | 73.56 Neigh | 0.17645 | 0.17645 | 0.17645 | 0.0 | 11.26 Comm | 0.069513 | 0.069513 | 0.069513 | 0.0 | 4.43 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.07 Other | | 0.1671 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 192 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281488 -388.61543 -388.61543 -49.227303 -16.254604 2.6881264 -134.11543 -388.61543 0 281500 -388.61556 -388.61556 -8.6120438 -12.74032 -4.5950346 -8.5007772 -388.61556 0 281600 -388.61574 -388.61574 -1.5448442 -1.5417476 -0.47477334 -2.6180118 -388.61574 0 281700 -388.61575 -388.61575 0.11384481 -0.38195283 0.016141858 0.70734542 -388.61575 0 281800 -388.61575 -388.61575 -0.61484001 -0.72839661 -0.38288954 -0.73323388 -388.61575 0 281900 -388.61575 -388.61575 -0.041021756 0.049347836 -0.00093250603 -0.1714806 -388.61575 0 282000 -388.61575 -388.61575 -0.0003768472 0.0017432851 0.0054871181 -0.0083609448 -388.61575 0 282100 -388.61575 -388.61575 -0.0008802714 -0.00099479683 -0.00073354542 -0.00091247195 -388.61575 0 282200 -388.61575 -388.61575 5.159546e-07 2.1350866e-06 -2.380418e-05 2.3216957e-05 -388.61575 0 282300 -388.61575 -388.61575 -2.4663913e-09 3.0018465e-09 -1.0103063e-08 -2.9795767e-10 -388.61575 0 282376 -388.61575 -388.61575 -1.5502714e-08 -1.7368717e-08 -1.7658125e-09 -2.7373612e-08 -388.61575 0 Loop time of 0.67282 on 1 procs for 888 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615425753 -388.615748898 -388.615748898 Force two-norm initial, final = 0.163086 3.99493e-11 Force max component initial, final = 0.16059 3.27795e-11 Final line search alpha, max atom move = 1 3.27795e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56174 | 0.56174 | 0.56174 | 0.0 | 83.49 Neigh | 0.019647 | 0.019647 | 0.019647 | 0.0 | 2.92 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 3.25 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.13 Other | | 0.06848 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282376 -388.61779 -388.61779 -80.578651 -61.429578 25.601288 -205.90766 -388.61779 0 282400 -388.61849 -388.61849 -83.637217 -57.883945 -124.25802 -68.76969 -388.61849 0 282500 -388.6188 -388.6188 6.791875 4.7113891 9.6401443 6.0240917 -388.6188 0 282600 -388.61881 -388.61881 -0.61806738 -0.16880108 0.26868537 -1.9540864 -388.61881 0 282700 -388.61881 -388.61881 -0.21929303 -0.24077891 -0.21019892 -0.20690128 -388.61881 0 282800 -388.61881 -388.61881 -0.0013848225 -0.0017489348 -0.00099989309 -0.0014056397 -388.61881 0 282900 -388.61881 -388.61881 -5.3965405e-06 -5.8986003e-06 -9.9947784e-06 -2.9624286e-07 -388.61881 0 283000 -388.61881 -388.61881 -4.5546446e-08 -4.2277557e-08 -4.8905279e-08 -4.5456503e-08 -388.61881 0 283100 -388.61881 -388.61881 6.21716e-09 9.8316811e-09 2.3221118e-09 6.497687e-09 -388.61881 0 283200 -388.61881 -388.61881 1.7543458e-09 5.2783835e-10 4.3382395e-09 3.9695949e-10 -388.61881 0 283227 -388.61881 -388.61881 4.0000272e-09 2.2374599e-09 5.5999371e-09 4.1626847e-09 -388.61881 0 Loop time of 0.695282 on 1 procs for 851 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617786173 -388.618813227 -388.618813227 Force two-norm initial, final = 0.263256 8.93977e-12 Force max component initial, final = 0.246493 6.70051e-12 Final line search alpha, max atom move = 1 6.70051e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57415 | 0.57415 | 0.57415 | 0.0 | 82.58 Neigh | 0.026013 | 0.026013 | 0.026013 | 0.0 | 3.74 Comm | 0.022628 | 0.022628 | 0.022628 | 0.0 | 3.25 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.14 Other | | 0.07138 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283227 -388.62564 -388.62564 -206.70485 -313.59674 52.438618 -358.95643 -388.62564 0 283300 -388.62912 -388.62912 3.2845178 0.99018563 -1.0886094 9.9519773 -388.62912 0 283400 -388.62927 -388.62927 20.236675 28.520419 21.336388 10.853219 -388.62927 0 283500 -388.62928 -388.62928 -0.14043683 0.83147658 0.13743231 -1.3902194 -388.62928 0 283600 -388.62928 -388.62928 -0.043233375 -0.069271604 -0.071472334 0.011043813 -388.62928 0 283700 -388.62928 -388.62928 0.014651807 -0.023214328 0.02672752 0.040442228 -388.62928 0 283800 -388.62928 -388.62928 0.0039406479 0.0036895867 0.0025273984 0.0056049587 -388.62928 0 283900 -388.62928 -388.62928 0.063532088 0.038336454 0.083787793 0.068472016 -388.62928 0 284000 -388.62928 -388.62928 -0.0030378632 0.0046385992 0.0042620047 -0.018014194 -388.62928 0 284100 -388.62928 -388.62928 -3.3685385e-05 -0.00024849722 -0.00016613523 0.00031357629 -388.62928 0 284200 -388.62928 -388.62928 -2.2565636e-05 0.00016909192 -6.9071404e-05 -0.00016771742 -388.62928 0 284300 -388.62928 -388.62928 -1.0250985e-07 2.0910937e-07 -2.0387192e-07 -3.1276699e-07 -388.62928 0 284400 -388.62928 -388.62928 1.841916e-08 -1.0289559e-07 2.5214583e-08 1.3293849e-07 -388.62928 0 284468 -388.62928 -388.62928 5.7898736e-09 3.5724971e-09 6.5759086e-09 7.221215e-09 -388.62928 0 Loop time of 1.00212 on 1 procs for 1241 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625642657 -388.629281414 -388.629281414 Force two-norm initial, final = 0.582276 1.49966e-11 Force max component initial, final = 0.42954 8.64061e-12 Final line search alpha, max atom move = 1 8.64061e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80632 | 0.80632 | 0.80632 | 0.0 | 80.46 Neigh | 0.046236 | 0.046236 | 0.046236 | 0.0 | 4.61 Comm | 0.032598 | 0.032598 | 0.032598 | 0.0 | 3.25 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.03 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.12 Other | | 0.1154 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284468 -388.65204 -388.65204 -286.19046 -317.81478 -14.206477 -526.55012 -388.65204 0 284500 -388.65885 -388.65885 8.1321658 29.996217 -17.28053 11.68081 -388.65885 0 284600 -388.66184 -388.66184 -18.382974 -22.238717 -13.246816 -19.663387 -388.66184 0 284700 -388.66195 -388.66195 -0.18441032 -0.25081874 -0.15795879 -0.14445344 -388.66195 0 284800 -388.66195 -388.66195 -0.91461314 -0.73148465 -0.90734215 -1.1050126 -388.66195 0 284900 -388.66196 -388.66196 -0.38377199 -0.55347521 -0.24745486 -0.3503859 -388.66196 0 285000 -388.66196 -388.66196 -0.00021117823 0.035605314 -0.016211022 -0.020027827 -388.66196 0 285100 -388.66196 -388.66196 -0.0016674539 -0.00040607109 -0.0015151751 -0.0030811156 -388.66196 0 285200 -388.66196 -388.66196 -1.4495977e-08 1.0246097e-07 -6.2163808e-08 -8.3785088e-08 -388.66196 0 285300 -388.66196 -388.66196 7.4174783e-08 6.9513949e-08 2.5035949e-08 1.2797445e-07 -388.66196 0 285384 -388.66196 -388.66196 -9.9845151e-09 -1.1965564e-08 -1.0335475e-08 -7.6525064e-09 -388.66196 0 Loop time of 0.750019 on 1 procs for 916 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652037824 -388.661958814 -388.661958814 Force two-norm initial, final = 0.749462 2.27751e-11 Force max component initial, final = 0.629583 1.42849e-11 Final line search alpha, max atom move = 1 1.42849e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59906 | 0.59906 | 0.59906 | 0.0 | 79.87 Neigh | 0.047715 | 0.047715 | 0.047715 | 0.0 | 6.36 Comm | 0.02568 | 0.02568 | 0.02568 | 0.0 | 3.42 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.13 Other | | 0.07645 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 125 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285384 -388.70893 -388.70893 -169.61093 -169.43945 -39.413765 -299.97956 -388.70893 0 285400 -388.71289 -388.71289 -56.351605 -181.44231 76.605019 -64.217527 -388.71289 0 285500 -388.71532 -388.71532 -33.599624 -41.452548 -52.874509 -6.4718161 -388.71532 0 285600 -388.71539 -388.71539 1.3626602 3.3766957 0.24429237 0.46699254 -388.71539 0 285700 -388.7154 -388.7154 0.92152147 2.0756137 0.23094662 0.45800409 -388.7154 0 285800 -388.7154 -388.7154 0.10324349 0.11314105 0.067149878 0.12943955 -388.7154 0 285900 -388.7154 -388.7154 0.0038357931 0.011744007 0.0015426541 -0.0017792821 -388.7154 0 286000 -388.7154 -388.7154 -7.9220597e-06 -0.00056886796 0.00032065204 0.00022444974 -388.7154 0 286100 -388.7154 -388.7154 5.2154722e-07 3.0403375e-06 -1.9823483e-06 5.0665244e-07 -388.7154 0 286200 -388.7154 -388.7154 -3.7818917e-07 -4.0973599e-07 -3.0216279e-07 -4.2266874e-07 -388.7154 0 286264 -388.7154 -388.7154 2.891097e-09 3.2740453e-09 3.4954409e-09 1.9038049e-09 -388.7154 0 Loop time of 0.737875 on 1 procs for 880 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 = -388.708927913 -388.715401452 -388.715401452 Force two-norm initial, final = 0.442754 6.92296e-12 Force max component initial, final = 0.358124 4.16835e-12 Final line search alpha, max atom move = 1 4.16835e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.597 | 0.597 | 0.597 | 0.0 | 80.91 Neigh | 0.037588 | 0.037588 | 0.037588 | 0.0 | 5.09 Comm | 0.024816 | 0.024816 | 0.024816 | 0.0 | 3.36 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.13 Other | | 0.07733 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286264 -388.78016 -388.78016 -255.66064 -221.44461 -119.95916 -425.57816 -388.78016 0 286300 -388.78672 -388.78672 58.753678 87.110405 36.285289 52.865339 -388.78672 0 286400 -388.78719 -388.78719 3.8876582 4.1241277 4.1374225 3.4014242 -388.78719 0 286500 -388.78721 -388.78721 -0.41792442 -1.5302171 0.82557407 -0.54913024 -388.78721 0 286600 -388.78721 -388.78721 0.54012257 0.41218742 0.5734919 0.63468838 -388.78721 0 286700 -388.78721 -388.78721 -0.1190942 -0.12546493 -0.14181079 -0.090006877 -388.78721 0 286800 -388.78721 -388.78721 4.2073078e-05 -0.0017946674 -5.4074458e-05 0.0019749611 -388.78721 0 286900 -388.78721 -388.78721 6.6766545e-05 0.00025866874 -0.0003155712 0.00025720209 -388.78721 0 287000 -388.78721 -388.78721 3.0669738e-06 1.9873523e-06 4.5354883e-06 2.6780809e-06 -388.78721 0 287100 -388.78721 -388.78721 -2.4455671e-08 -1.1976244e-08 -6.1548373e-08 1.5760479e-10 -388.78721 0 287178 -388.78721 -388.78721 8.4592425e-09 1.0003203e-08 9.3264171e-09 6.0481071e-09 -388.78721 0 Loop time of 0.711247 on 1 procs for 914 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.780164946 -388.787206699 -388.787206699 Force two-norm initial, final = 0.622234 1.80027e-11 Force max component initial, final = 0.507629 1.19232e-11 Final line search alpha, max atom move = 1 1.19232e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57323 | 0.57323 | 0.57323 | 0.0 | 80.60 Neigh | 0.041076 | 0.041076 | 0.041076 | 0.0 | 5.78 Comm | 0.024811 | 0.024811 | 0.024811 | 0.0 | 3.49 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.03 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.12 Other | | 0.07104 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287178 -388.86582 -388.86582 -287.27838 -226.46361 -126.32445 -509.04708 -388.86582 0 287200 -388.87195 -388.87195 -166.99853 -141.34313 -169.84097 -189.81149 -388.87195 0 287300 -388.87305 -388.87305 -5.2407679 -4.7133363 -6.8664447 -4.1425227 -388.87305 0 287400 -388.87306 -388.87306 -0.40530054 -0.47815346 -0.43909429 -0.29865388 -388.87306 0 287500 -388.87306 -388.87306 -0.61265509 -0.6228481 -0.763947 -0.45117017 -388.87306 0 287600 -388.87306 -388.87306 -0.24322912 -0.13351362 -0.35245567 -0.24371808 -388.87306 0 287700 -388.87306 -388.87306 0.0024295947 0.011643737 -0.011150378 0.0067954248 -388.87306 0 287800 -388.87306 -388.87306 0.0056323381 0.0086671969 -0.00057649835 0.0088063159 -388.87306 0 287900 -388.87306 -388.87306 0.00013997434 0.00011483842 0.00013797274 0.00016711186 -388.87306 0 288000 -388.87306 -388.87306 7.1918747e-06 3.327424e-05 3.4467603e-06 -1.5145376e-05 -388.87306 0 288080 -388.87306 -388.87306 -8.8673044e-09 -1.0807372e-08 1.3745173e-08 -2.9539714e-08 -388.87306 0 Loop time of 0.703188 on 1 procs for 902 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.86581502 -388.873062148 -388.873062148 Force two-norm initial, final = 0.718444 2.13434e-10 Force max component initial, final = 0.606735 4.75354e-11 Final line search alpha, max atom move = 1 4.75354e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56812 | 0.56812 | 0.56812 | 0.0 | 80.79 Neigh | 0.038945 | 0.038945 | 0.038945 | 0.0 | 5.54 Comm | 0.023864 | 0.023864 | 0.023864 | 0.0 | 3.39 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.03 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.13 Other | | 0.07113 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288080 -388.96464 -388.96464 -406.80231 -366.85747 -165.83511 -687.71434 -388.96464 0 288100 -388.97324 -388.97324 6.934003 15.058841 67.276645 -61.533477 -388.97324 0 288200 -388.9761 -388.9761 -46.915416 -33.353207 -82.747384 -24.645656 -388.9761 0 288300 -388.97626 -388.97626 -1.2541856 -2.7756133 -1.4052968 0.41835315 -388.97626 0 288400 -388.97627 -388.97627 -1.2698486 -0.77902325 -0.84598559 -2.1845371 -388.97627 0 288500 -388.97627 -388.97627 0.35033053 0.59421131 0.49377656 -0.036996271 -388.97627 0 288600 -388.97627 -388.97627 -0.57913314 -0.86393868 -0.48075411 -0.39270664 -388.97627 0 288700 -388.97627 -388.97627 -0.08675555 -0.04965172 -0.10067251 -0.10994241 -388.97627 0 288800 -388.97627 -388.97627 0.0017200217 -0.055785426 0.073832927 -0.012887436 -388.97627 0 288900 -388.97627 -388.97627 0.0045714018 -0.016487383 0.029434788 0.00076680032 -388.97627 0 289000 -388.97627 -388.97627 -4.2970183e-06 -4.7691849e-05 1.4244867e-05 2.0555927e-05 -388.97627 0 289100 -388.97627 -388.97627 4.1388071e-06 7.1835855e-06 3.4320977e-06 1.800738e-06 -388.97627 0 289200 -388.97627 -388.97627 -8.9225577e-09 1.2078952e-06 -2.6720205e-06 1.4373576e-06 -388.97627 0 289300 -388.97627 -388.97627 -8.7510903e-08 -5.8728904e-08 -1.196756e-07 -8.4128201e-08 -388.97627 0 289400 -388.97627 -388.97627 -6.7653985e-10 -3.1323825e-09 1.3344472e-09 -2.3168426e-10 -388.97627 0 289411 -388.97627 -388.97627 -3.0783736e-10 1.5889687e-09 2.0838987e-09 -4.5963794e-09 -388.97627 0 Loop time of 1.1859 on 1 procs for 1331 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964639456 -388.976270294 -388.976270294 Force two-norm initial, final = 0.98845 6.33821e-12 Force max component initial, final = 0.819107 5.4749e-12 Final line search alpha, max atom move = 1 5.4749e-12 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93256 | 0.93256 | 0.93256 | 0.0 | 78.64 Neigh | 0.073678 | 0.073678 | 0.073678 | 0.0 | 6.21 Comm | 0.037087 | 0.037087 | 0.037087 | 0.0 | 3.13 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.11 Other | | 0.141 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14326 Ave neighs/atom = 123.5 Neighbor list builds = 180 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289411 -389.08623 -389.08623 -424.19886 -261.05505 -137.38769 -874.15385 -389.08623 0 289500 -389.09767 -389.09767 5.7060314 8.9783562 8.1702838 -0.030545822 -389.09767 0 289600 -389.0978 -389.0978 0.35851742 0.66187 0.22704387 0.18663838 -389.0978 0 289700 -389.0978 -389.0978 -0.52352346 -0.45608832 -0.83440449 -0.28007756 -389.0978 0 289800 -389.0978 -389.0978 -0.33493699 -0.3644338 -0.14562455 -0.49475262 -389.0978 0 289900 -389.0978 -389.0978 -0.013904363 -0.013727717 -0.014597722 -0.01338765 -389.0978 0 290000 -389.0978 -389.0978 -0.0073806675 -0.015393541 -0.0073272863 0.00057882434 -389.0978 0 290061 -389.0978 -389.0978 0.00010392869 0.00029326094 0.0010625633 -0.0010440382 -389.0978 0 Loop time of 0.553701 on 1 procs for 650 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 = -389.08623076 -389.097804148 -389.097804148 Force two-norm initial, final = 1.14 1.98705e-06 Force max component initial, final = 1.04011 1.26322e-06 Final line search alpha, max atom move = 1 1.26322e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43249 | 0.43249 | 0.43249 | 0.0 | 78.11 Neigh | 0.040475 | 0.040475 | 0.040475 | 0.0 | 7.31 Comm | 0.024169 | 0.024169 | 0.024169 | 0.0 | 4.37 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.13 Other | | 0.05575 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290061 -389.21283 -389.21283 -337.04419 -129.97328 -124.32309 -756.83619 -389.21283 0 290100 -389.22093 -389.22093 4.7684692 -9.4862592 27.838069 -4.0464024 -389.22093 0 290200 -389.22134 -389.22134 6.3278321 15.154636 -4.4414226 8.2702827 -389.22134 0 290300 -389.22138 -389.22138 -1.5348508 -0.16109823 -3.1543877 -1.2890666 -389.22138 0 290400 -389.22138 -389.22138 -0.67169916 -0.27480242 -1.2733618 -0.46693321 -389.22138 0 290500 -389.22138 -389.22138 0.099228846 0.18534935 -0.078895723 0.19123291 -389.22138 0 290600 -389.22138 -389.22138 -0.035078399 -0.19911076 -0.092646327 0.18652189 -389.22138 0 290700 -389.22138 -389.22138 -0.008432324 -0.0048177663 -0.015544686 -0.0049345201 -389.22138 0 290800 -389.22138 -389.22138 -4.5112659e-05 0.00010603856 0.00018786416 -0.00042924069 -389.22138 0 290888 -389.22138 -389.22138 -2.0287641e-05 2.1249762e-05 -4.9928195e-05 -3.2184491e-05 -389.22138 0 Loop time of 0.671113 on 1 procs for 827 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212834487 -389.221384407 -389.221384407 Force two-norm initial, final = 0.971815 1.96326e-07 Force max component initial, final = 0.899784 5.93285e-08 Final line search alpha, max atom move = 1 5.93285e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5413 | 0.5413 | 0.5413 | 0.0 | 80.66 Neigh | 0.038371 | 0.038371 | 0.038371 | 0.0 | 5.72 Comm | 0.022209 | 0.022209 | 0.022209 | 0.0 | 3.31 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.12 Other | | 0.06826 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290888 -389.32804 -389.32804 -247.52909 -63.552518 -75.58329 -603.45146 -389.32804 0 290900 -389.33321 -389.33321 3.6717811 34.623554 47.171505 -70.779716 -389.33321 0 291000 -389.33414 -389.33414 -0.15874627 -3.4430561 3.9540885 -0.98727123 -389.33414 0 291100 -389.33415 -389.33415 -2.1632039 -2.8649793 -3.4465125 -0.17811982 -389.33415 0 291200 -389.33415 -389.33415 -1.3602183 -1.2915706 -2.4568549 -0.33222946 -389.33415 0 291300 -389.33415 -389.33415 0.091957389 0.13747057 0.042144089 0.096257511 -389.33415 0 291400 -389.33415 -389.33415 0.3028317 0.054533509 0.61268464 0.24127695 -389.33415 0 291500 -389.33415 -389.33415 0.031927011 0.019367603 0.046135636 0.030277793 -389.33415 0 291600 -389.33415 -389.33415 0.0024888424 0.0027469005 -0.0025504433 0.0072700702 -389.33415 0 291700 -389.33415 -389.33415 0.00020435043 0.00093574821 -0.00043847555 0.00011577862 -389.33415 0 291800 -389.33415 -389.33415 1.1417988e-07 3.267136e-07 -3.8798822e-08 5.4624874e-08 -389.33415 0 291900 -389.33415 -389.33415 2.3794166e-09 4.3201986e-09 -1.1242715e-08 1.4060766e-08 -389.33415 0 291998 -389.33415 -389.33415 -1.0525373e-08 -5.571674e-09 -1.684345e-08 -9.1609962e-09 -389.33415 0 Loop time of 0.843715 on 1 procs for 1110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328035468 -389.334152916 -389.334152916 Force two-norm initial, final = 0.774106 2.39748e-11 Force max component initial, final = 0.717035 2.00065e-11 Final line search alpha, max atom move = 1 2.00065e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69727 | 0.69727 | 0.69727 | 0.0 | 82.64 Neigh | 0.030663 | 0.030663 | 0.030663 | 0.0 | 3.63 Comm | 0.027748 | 0.027748 | 0.027748 | 0.0 | 3.29 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.03 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.13 Other | | 0.08672 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291998 -389.42412 -389.42412 -222.26454 -87.129918 -104.51472 -475.14899 -389.42412 0 292000 -389.42434 -389.42434 -63.720482 -131.10211 -123.86277 63.803438 -389.42434 0 292100 -389.42851 -389.42851 -19.138771 -23.888023 -14.018792 -19.509499 -389.42851 0 292200 -389.42852 -389.42852 -0.59227342 -0.75655171 -1.4477919 0.42752336 -389.42852 0 292300 -389.42852 -389.42852 -0.024660153 0.0053234318 -0.0098442137 -0.069459678 -389.42852 0 292400 -389.42852 -389.42852 -0.0023234948 -0.0031580956 0.0024170357 -0.0062294246 -389.42852 0 292500 -389.42852 -389.42852 0.00063380778 0.0022547483 -0.0082981413 0.0079448163 -389.42852 0 292600 -389.42852 -389.42852 0.00072000059 0.00022068598 -0.00032224213 0.0022615579 -389.42852 0 292651 -389.42852 -389.42852 -0.0006009851 -0.0027979974 -0.00052484361 0.0015198857 -389.42852 0 Loop time of 0.524212 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424117143 -389.428520738 -389.428520738 Force two-norm initial, final = 0.629717 7.08127e-06 Force max component initial, final = 0.564362 3.32163e-06 Final line search alpha, max atom move = 1 3.32163e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42439 | 0.42439 | 0.42439 | 0.0 | 80.96 Neigh | 0.027848 | 0.027848 | 0.027848 | 0.0 | 5.31 Comm | 0.017527 | 0.017527 | 0.017527 | 0.0 | 3.34 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.13 Other | | 0.05368 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 86 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292651 -389.49757 -389.49757 -112.49226 13.544408 -71.954372 -279.06682 -389.49757 0 292700 -389.49943 -389.49943 12.652882 13.918843 10.308346 13.731456 -389.49943 0 292800 -389.4995 -389.4995 1.4004475 1.714008 2.6795702 -0.19223569 -389.4995 0 292900 -389.4995 -389.4995 -0.59261815 -0.89847231 -0.48945267 -0.38992947 -389.4995 0 293000 -389.4995 -389.4995 -0.00043360596 0.010328205 -0.0087834232 -0.0028455992 -389.4995 0 293049 -389.4995 -389.4995 0.0085822171 0.0097518425 0.0079514574 0.0080433514 -389.4995 0 Loop time of 0.306083 on 1 procs for 398 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497574939 -389.499501036 -389.499501036 Force two-norm initial, final = 0.377047 1.78584e-05 Force max component initial, final = 0.331343 1.15744e-05 Final line search alpha, max atom move = 1 1.15744e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24536 | 0.24536 | 0.24536 | 0.0 | 80.16 Neigh | 0.019557 | 0.019557 | 0.019557 | 0.0 | 6.39 Comm | 0.010491 | 0.010491 | 0.010491 | 0.0 | 3.43 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.12 Other | | 0.03021 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293049 -389.53873 -389.53873 -54.15397 71.099023 -8.3483908 -225.21254 -389.53873 0 293100 -389.53937 -389.53937 3.7056296 -1.976233 10.143552 2.9495697 -389.53937 0 293200 -389.53938 -389.53938 -1.3664625 1.1434148 2.0500835 -7.2928858 -389.53938 0 293300 -389.5394 -389.5394 -0.18234781 -0.23437862 -0.28243417 -0.030230641 -389.5394 0 293400 -389.5394 -389.5394 -0.20059036 -0.3308436 -0.20085798 -0.070069508 -389.5394 0 293500 -389.5394 -389.5394 0.011449967 0.010132421 0.0091907394 0.015026742 -389.5394 0 293600 -389.5394 -389.5394 0.00019016419 0.00079618297 0.0013025201 -0.0015282105 -389.5394 0 293700 -389.5394 -389.5394 4.8265496e-05 3.486635e-05 8.2723908e-05 2.7206231e-05 -389.5394 0 293800 -389.5394 -389.5394 7.2369658e-09 -4.6106104e-08 -3.5575472e-08 1.0339247e-07 -389.5394 0 293900 -389.5394 -389.5394 2.2007842e-09 -2.0682728e-08 1.1240529e-08 1.6044551e-08 -389.5394 0 293920 -389.5394 -389.5394 7.4643464e-09 9.0443484e-09 8.431338e-09 4.917353e-09 -389.5394 0 Loop time of 0.719413 on 1 procs for 871 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.538733866 -389.539395317 -389.539395317 Force two-norm initial, final = 0.291137 1.59821e-11 Force max component initial, final = 0.267351 1.07337e-11 Final line search alpha, max atom move = 1 1.07337e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59522 | 0.59522 | 0.59522 | 0.0 | 82.74 Neigh | 0.022501 | 0.022501 | 0.022501 | 0.0 | 3.13 Comm | 0.023608 | 0.023608 | 0.023608 | 0.0 | 3.28 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.14 Other | | 0.0769 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293920 -389.5449 -389.5449 56.544798 79.301256 54.6455 35.687639 -389.5449 0 294000 -389.54496 -389.54496 0.012275642 -0.031723829 0.27229273 -0.20374197 -389.54496 0 294100 -389.54496 -389.54496 -0.022138777 -0.02805594 -0.010746424 -0.027613969 -389.54496 0 294200 -389.54496 -389.54496 -0.00066448893 -0.00070505915 -0.00059408628 -0.00069432134 -389.54496 0 294300 -389.54496 -389.54496 -1.6809694e-07 2.2014263e-05 -1.5513707e-05 -7.0048468e-06 -389.54496 0 294400 -389.54496 -389.54496 -1.5675233e-07 -5.4006715e-08 -2.2773549e-07 -1.8851478e-07 -389.54496 0 294500 -389.54496 -389.54496 -1.612751e-08 -1.4354059e-08 -1.7324879e-08 -1.6703592e-08 -389.54496 0 294538 -389.54496 -389.54496 1.0380549e-08 1.0152582e-08 1.2365334e-08 8.623732e-09 -389.54496 0 Loop time of 0.446883 on 1 procs for 618 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.544895247 -389.54496389 -389.54496389 Force two-norm initial, final = 0.126074 2.16599e-11 Force max component initial, final = 0.0941311 1.46783e-11 Final line search alpha, max atom move = 1 1.46783e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38067 | 0.38067 | 0.38067 | 0.0 | 85.18 Neigh | 0.003587 | 0.003587 | 0.003587 | 0.0 | 0.80 Comm | 0.014633 | 0.014633 | 0.014633 | 0.0 | 3.27 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.13 Other | | 0.04729 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294538 -389.52061 -389.52061 84.793993 35.04013 65.384094 153.95775 -389.52061 0 294600 -389.5212 -389.5212 -5.9646248 -6.0728319 -5.8343258 -5.9867166 -389.5212 0 294700 -389.52122 -389.52122 -0.055518066 -0.92653975 0.52227916 0.23770639 -389.52122 0 294800 -389.52122 -389.52122 0.006830036 0.00092069231 0.0059888019 0.013580614 -389.52122 0 294900 -389.52122 -389.52122 -0.0007679195 -0.0039575667 0.0027821427 -0.0011283346 -389.52122 0 295000 -389.52122 -389.52122 0.00053128286 0.00029750904 0.00065981296 0.00063652658 -389.52122 0 295100 -389.52122 -389.52122 7.1219963e-06 1.064142e-05 -1.6365891e-05 2.7090459e-05 -389.52122 0 295171 -389.52122 -389.52122 -7.436486e-08 -5.5236621e-07 4.7586541e-07 -1.4659378e-07 -389.52122 0 Loop time of 0.513046 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.520605286 -389.521217446 -389.521217446 Force two-norm initial, final = 0.222775 4.26462e-09 Force max component initial, final = 0.182761 8.74721e-10 Final line search alpha, max atom move = 1 8.74721e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41955 | 0.41955 | 0.41955 | 0.0 | 81.78 Neigh | 0.021515 | 0.021515 | 0.021515 | 0.0 | 4.19 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 3.36 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.13 Other | | 0.05394 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295171 -389.4749 -389.4749 93.312483 0.010306749 73.143822 206.78332 -389.4749 0 295200 -389.47596 -389.47596 -11.638627 15.844754 -29.46653 -21.294106 -389.47596 0 295300 -389.476 -389.476 -0.19395148 -0.84737726 0.24996449 0.015558319 -389.476 0 295400 -389.476 -389.476 -0.18289415 -0.22002284 -0.20519946 -0.12346015 -389.476 0 295500 -389.476 -389.476 0.0085920305 0.0069275309 0.014599989 0.0042485713 -389.476 0 295600 -389.476 -389.476 -5.4200232e-06 -3.9146903e-06 -6.0818909e-06 -6.2634883e-06 -389.476 0 295700 -389.476 -389.476 4.2065879e-07 4.2451341e-07 3.9799683e-07 4.3946613e-07 -389.476 0 295755 -389.476 -389.476 -1.1881562e-08 -1.6606099e-08 -1.3588764e-08 -5.4498219e-09 -389.476 0 Loop time of 0.457953 on 1 procs for 584 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474901072 -389.475999994 -389.475999994 Force two-norm initial, final = 0.289816 4.66409e-11 Force max component initial, final = 0.2455 1.97196e-11 Final line search alpha, max atom move = 1 1.97196e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37426 | 0.37426 | 0.37426 | 0.0 | 81.72 Neigh | 0.020867 | 0.020867 | 0.020867 | 0.0 | 4.56 Comm | 0.015125 | 0.015125 | 0.015125 | 0.0 | 3.30 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.15 Other | | 0.04688 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295755 -389.42544 -389.42544 24.416262 -12.936867 -103.64822 189.83388 -389.42544 0 295800 -389.42606 -389.42606 14.589413 11.703442 13.752994 18.311803 -389.42606 0 295900 -389.42607 -389.42607 2.1452429 0.34111205 2.604862 3.4897547 -389.42607 0 296000 -389.42608 -389.42608 1.0088447 0.54479422 1.9616059 0.52013402 -389.42608 0 296100 -389.42608 -389.42608 1.0913103 1.8592375 0.52016625 0.89452734 -389.42608 0 296200 -389.42608 -389.42608 -0.00064108283 0.0081258518 -0.013605267 0.0035561663 -389.42608 0 296300 -389.42608 -389.42608 -2.4810669e-05 -0.00048631988 0.00079623277 -0.0003843449 -389.42608 0 296400 -389.42608 -389.42608 -8.624164e-08 -7.469509e-08 4.8018729e-07 -6.6421712e-07 -389.42608 0 296500 -389.42608 -389.42608 2.0494137e-07 2.2873205e-07 2.1832645e-07 1.6776562e-07 -389.42608 0 296596 -389.42608 -389.42608 -3.3758091e-08 -3.2630277e-08 -4.7317438e-08 -2.1326558e-08 -389.42608 0 Loop time of 0.643901 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425444029 -389.426077981 -389.426077981 Force two-norm initial, final = 0.273036 7.30182e-11 Force max component initial, final = 0.225407 5.61956e-11 Final line search alpha, max atom move = 1 5.61956e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54092 | 0.54092 | 0.54092 | 0.0 | 84.01 Neigh | 0.015454 | 0.015454 | 0.015454 | 0.0 | 2.40 Comm | 0.020843 | 0.020843 | 0.020843 | 0.0 | 3.24 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.13 Other | | 0.06569 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296596 -389.35685 -389.35685 155.15616 -14.756689 96.591079 383.6341 -389.35685 0 296600 -389.35731 -389.35731 -117.0082 -358.88054 -237.69735 245.5533 -389.35731 0 296700 -389.35915 -389.35915 0.5655082 -7.8904895 7.8727665 1.7142476 -389.35915 0 296800 -389.35916 -389.35916 0.28236058 0.13204257 0.056092496 0.65894667 -389.35916 0 296900 -389.35916 -389.35916 -0.028168196 -0.045100728 -0.0077680404 -0.031635821 -389.35916 0 297000 -389.35916 -389.35916 0.011843902 0.01754032 0.0056377222 0.012353662 -389.35916 0 297100 -389.35916 -389.35916 1.7492461e-05 -1.4322624e-05 -0.00012213558 0.00018893559 -389.35916 0 297102 -389.35916 -389.35916 0.00069298926 0.00028563366 0.0010954767 0.00069785744 -389.35916 0 Loop time of 0.394942 on 1 procs for 506 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35685127 -389.35915685 -389.35915685 Force two-norm initial, final = 0.502248 1.58556e-06 Force max component initial, final = 0.455548 1.30111e-06 Final line search alpha, max atom move = 1 1.30111e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31661 | 0.31661 | 0.31661 | 0.0 | 80.17 Neigh | 0.026888 | 0.026888 | 0.026888 | 0.0 | 6.81 Comm | 0.013235 | 0.013235 | 0.013235 | 0.0 | 3.35 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.13 Other | | 0.0376 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297102 -389.28742 -389.28742 144.36207 -40.192459 81.422017 391.85666 -389.28742 0 297200 -389.28958 -389.28958 5.6874726 -3.1399792 7.0166647 13.185732 -389.28958 0 297300 -389.2896 -389.2896 0.049533391 -0.8023773 0.24427894 0.70669853 -389.2896 0 297400 -389.2896 -389.2896 0.79940116 0.64148238 0.78019008 0.97653102 -389.2896 0 297500 -389.2896 -389.2896 -0.2201706 -0.2162285 -0.21506837 -0.22921492 -389.2896 0 297600 -389.2896 -389.2896 0.0063662878 0.0023874619 0.0068708201 0.0098405813 -389.2896 0 297666 -389.2896 -389.2896 -2.4712e-05 -4.7888245e-05 -9.7056297e-06 -1.6542125e-05 -389.2896 0 Loop time of 0.44499 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287420257 -389.289601356 -389.289601356 Force two-norm initial, final = 0.506762 1.9838e-07 Force max component initial, final = 0.465417 5.68971e-08 Final line search alpha, max atom move = 1 5.68971e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.355 | 0.355 | 0.355 | 0.0 | 79.78 Neigh | 0.032066 | 0.032066 | 0.032066 | 0.0 | 7.21 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 3.37 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.12 Other | | 0.0423 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297666 -389.22257 -389.22257 127.48138 -39.195252 65.85751 355.78189 -389.22257 0 297700 -389.22415 -389.22415 17.075636 55.349513 -21.857509 17.734904 -389.22415 0 297800 -389.22428 -389.22428 0.26596781 0.82300584 -0.26193399 0.23683158 -389.22428 0 297900 -389.22429 -389.22429 -0.082140687 -0.23535083 -0.11545461 0.10438338 -389.22429 0 298000 -389.22429 -389.22429 0.0056441809 0.028278499 0.037024543 -0.048370499 -389.22429 0 298100 -389.22429 -389.22429 0.0010059367 0.0012283269 0.00069893286 0.0010905505 -389.22429 0 298200 -389.22429 -389.22429 3.6533906e-06 -8.1920509e-07 1.4315509e-05 -2.5361322e-06 -389.22429 0 298260 -389.22429 -389.22429 -5.9696943e-07 9.5678511e-08 -5.388124e-07 -1.3477744e-06 -389.22429 0 Loop time of 0.473723 on 1 procs for 594 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 = -389.222568321 -389.224285385 -389.224285385 Force two-norm initial, final = 0.456853 1.77009e-09 Force max component initial, final = 0.422663 1.60094e-09 Final line search alpha, max atom move = 1 1.60094e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39864 | 0.39864 | 0.39864 | 0.0 | 84.15 Neigh | 0.011107 | 0.011107 | 0.011107 | 0.0 | 2.34 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 3.16 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.14 Other | | 0.04826 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298260 -389.16759 -389.16759 123.32625 4.3393592 53.215542 312.42385 -389.16759 0 298300 -389.16881 -389.16881 -8.8071407 -2.6077809 -1.8270501 -21.986591 -389.16881 0 298400 -389.16886 -389.16886 -0.17738445 -0.085878855 -0.61608413 0.16980963 -389.16886 0 298500 -389.16886 -389.16886 0.24950276 0.3019398 0.165538 0.28103048 -389.16886 0 298600 -389.16886 -389.16886 0.089652162 0.10256071 0.0025214906 0.16387428 -389.16886 0 298700 -389.16886 -389.16886 0.00030493866 0.0036631783 0.013935501 -0.016683864 -389.16886 0 298800 -389.16886 -389.16886 -0.0027939211 -0.0066367212 -0.0031281212 0.001383079 -389.16886 0 298900 -389.16886 -389.16886 -1.5501549e-05 -9.6298325e-06 1.4593506e-05 -5.1468321e-05 -389.16886 0 299000 -389.16886 -389.16886 1.1467073e-07 5.4694558e-06 -5.234265e-06 1.0882142e-07 -389.16886 0 299100 -389.16886 -389.16886 -2.2413768e-08 -5.112303e-08 -1.1092303e-09 -1.5009044e-08 -389.16886 0 299148 -389.16886 -389.16886 -9.50723e-09 -1.5758524e-08 -6.0483597e-09 -6.7148063e-09 -389.16886 0 Loop time of 0.672628 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 = -389.167593605 -389.168863209 -389.168863209 Force two-norm initial, final = 0.396597 2.89186e-11 Force max component initial, final = 0.37123 1.87286e-11 Final line search alpha, max atom move = 1 1.87286e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56465 | 0.56465 | 0.56465 | 0.0 | 83.95 Neigh | 0.018486 | 0.018486 | 0.018486 | 0.0 | 2.75 Comm | 0.021117 | 0.021117 | 0.021117 | 0.0 | 3.14 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.03 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.14 Other | | 0.06722 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299148 -389.12575 -389.12575 92.912306 -8.8580005 26.142605 261.45231 -389.12575 0 299200 -389.12655 -389.12655 10.622724 12.346334 7.9886983 11.53314 -389.12655 0 299300 -389.12657 -389.12657 -0.19766798 -0.39589702 -0.090141367 -0.10696556 -389.12657 0 299400 -389.12657 -389.12657 0.21737907 0.23102563 0.2009619 0.22014969 -389.12657 0 299498 -389.12657 -389.12657 0.0056749546 -0.0005916721 0.0027518558 0.01486468 -389.12657 0 Loop time of 0.268368 on 1 procs for 350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12575203 -389.126571013 -389.126571013 Force two-norm initial, final = 0.327353 5.48254e-05 Force max component initial, final = 0.310726 1.76643e-05 Final line search alpha, max atom move = 1 1.76643e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20755 | 0.20755 | 0.20755 | 0.0 | 77.34 Neigh | 0.026972 | 0.026972 | 0.026972 | 0.0 | 10.05 Comm | 0.0093515 | 0.0093515 | 0.0093515 | 0.0 | 3.48 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.12 Other | | 0.02411 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299498 -389.09405 -389.09405 82.453547 14.123506 7.0176546 226.21948 -389.09405 0 299500 -389.09409 -389.09409 -15.644582 -0.85704787 -1.560422 -44.516277 -389.09409 0 299600 -389.09459 -389.09459 -1.8824247 1.0332279 -6.7475141 0.067012089 -389.09459 0 299700 -389.0946 -389.0946 0.1741645 0.33435426 -0.042033292 0.23017254 -389.0946 0 299800 -389.0946 -389.0946 -0.020961888 -0.095329372 0.065530233 -0.033086525 -389.0946 0 299900 -389.0946 -389.0946 -0.0057893622 -0.021739737 0.016850686 -0.012479035 -389.0946 0 299951 -389.0946 -389.0946 -0.00026417942 -0.0088648852 -0.010158725 0.018231072 -389.0946 0 Loop time of 0.361966 on 1 procs for 453 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09404847 -389.094598751 -389.094598751 Force two-norm initial, final = 0.279933 2.71283e-05 Force max component initial, final = 0.268893 2.16683e-05 Final line search alpha, max atom move = 1 2.16683e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29295 | 0.29295 | 0.29295 | 0.0 | 80.93 Neigh | 0.021086 | 0.021086 | 0.021086 | 0.0 | 5.83 Comm | 0.01197 | 0.01197 | 0.01197 | 0.0 | 3.31 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.12 Other | | 0.03542 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299951 -389.07454 -389.07454 146.56521 186.2853 18.516954 234.89339 -389.07454 0 300000 -389.07503 -389.07503 10.810431 57.906279 7.9214506 -33.396437 -389.07503 0 300100 -389.07507 -389.07507 2.2195671 2.4618878 2.3015141 1.8952996 -389.07507 0 300200 -389.07507 -389.07507 -0.12713883 -0.11500528 -0.24312105 -0.023290165 -389.07507 0 300300 -389.07507 -389.07507 -0.0053792893 0.043946129 -0.042980686 -0.017103311 -389.07507 0 300400 -389.07507 -389.07507 -3.0509406e-05 -0.00027843924 -0.00011161622 0.00029852724 -389.07507 0 300437 -389.07507 -389.07507 2.4343002e-05 0.0003278623 -0.00018546794 -6.9365346e-05 -389.07507 0 Loop time of 0.384582 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074536263 -389.075068184 -389.075068184 Force two-norm initial, final = 0.362952 4.7956e-07 Force max component initial, final = 0.279241 3.89772e-07 Final line search alpha, max atom move = 1 3.89772e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31074 | 0.31074 | 0.31074 | 0.0 | 80.80 Neigh | 0.022575 | 0.022575 | 0.022575 | 0.0 | 5.87 Comm | 0.012923 | 0.012923 | 0.012923 | 0.0 | 3.36 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.13 Other | | 0.03776 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14387 ave 14387 max 14387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14387 Ave neighs/atom = 124.026 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300437 -389.06755 -389.06755 59.326801 26.555355 3.935518 147.48953 -389.06755 0 300500 -389.06769 -389.06769 -1.6997858 -1.8998811 -1.5448491 -1.6546272 -389.06769 0 300600 -389.06769 -389.06769 1.0350806 0.46063072 2.3540351 0.29057588 -389.06769 0 300700 -389.06769 -389.06769 0.92376726 1.657992 0.16613149 0.94717832 -389.06769 0 300800 -389.06769 -389.06769 0.0064054479 0.015535599 -0.008129687 0.011810431 -389.06769 0 300900 -389.06769 -389.06769 -0.00057223265 0.0048934143 -0.0019857178 -0.0046243945 -389.06769 0 301000 -389.06769 -389.06769 0.0015037351 0.0030283889 -0.0059392938 0.0074221103 -389.06769 0 301086 -389.06769 -389.06769 3.1505276e-05 0.00014450703 -4.8747155e-05 -1.2440503e-06 -389.06769 0 Loop time of 0.47629 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.067553938 -389.067689265 -389.067689265 Force two-norm initial, final = 0.179625 5.5907e-07 Force max component initial, final = 0.175375 1.71845e-07 Final line search alpha, max atom move = 1 1.71845e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40268 | 0.40268 | 0.40268 | 0.0 | 84.54 Neigh | 0.0094082 | 0.0094082 | 0.0094082 | 0.0 | 1.98 Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 3.26 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.13 Other | | 0.04795 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14403 ave 14403 max 14403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14403 Ave neighs/atom = 124.164 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301086 -389.07047 -389.07047 -36.048706 -150.62965 -13.100639 55.584172 -389.07047 0 301100 -389.07055 -389.07055 -10.536257 -11.635069 -11.5952 -8.3785036 -389.07055 0 301200 -389.07055 -389.07055 0.032311501 0.087423962 -0.46363091 0.47314145 -389.07055 0 301300 -389.07055 -389.07055 -0.0013473993 -0.015756967 -0.011324464 0.023039233 -389.07055 0 301400 -389.07055 -389.07055 0.0012467076 0.015292964 0.0050418271 -0.016594668 -389.07055 0 301500 -389.07055 -389.07055 -0.010149779 -0.010905263 -0.0099447822 -0.0095992923 -389.07055 0 301600 -389.07055 -389.07055 -0.00027499592 -0.0001649402 -6.2346969e-05 -0.0005977006 -389.07055 0 301684 -389.07055 -389.07055 2.7818781e-06 1.7500923e-07 4.5785538e-06 3.5920712e-06 -389.07055 0 Loop time of 0.467595 on 1 procs for 598 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.070467185 -389.070554684 -389.070554684 Force two-norm initial, final = 0.194265 1.54473e-08 Force max component initial, final = 0.179127 5.44441e-09 Final line search alpha, max atom move = 1 5.44441e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39732 | 0.39732 | 0.39732 | 0.0 | 84.97 Neigh | 0.0059912 | 0.0059912 | 0.0059912 | 0.0 | 1.28 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 3.17 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.13 Other | | 0.0487 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14347 ave 14347 max 14347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14347 Ave neighs/atom = 123.681 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301684 -389.08647 -389.08647 -0.85909994 -60.092362 2.0277145 55.487348 -389.08647 0 301700 -389.0866 -389.0866 -2.9775581 -4.7746246 -1.0160615 -3.1419881 -389.0866 0 301800 -389.08661 -389.08661 -0.64380813 0.14315984 -0.5780681 -1.4965161 -389.08661 0 301900 -389.08661 -389.08661 -0.29895366 -0.4771965 -0.091377878 -0.32828661 -389.08661 0 302000 -389.08661 -389.08661 -0.044230694 -0.094799577 -0.021404376 -0.016488129 -389.08661 0 302100 -389.08661 -389.08661 -0.0027546388 -0.0031052015 -0.0012781895 -0.0038805254 -389.08661 0 302145 -389.08661 -389.08661 -0.002000454 -0.0020504166 -0.0018414585 -0.0021094868 -389.08661 0 Loop time of 0.342201 on 1 procs for 461 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.086468974 -389.086610934 -389.086610934 Force two-norm initial, final = 0.108545 5.06996e-06 Force max component initial, final = 0.0714583 2.50823e-06 Final line search alpha, max atom move = 1 2.50823e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29315 | 0.29315 | 0.29315 | 0.0 | 85.67 Neigh | 0.0031104 | 0.0031104 | 0.0031104 | 0.0 | 0.91 Comm | 0.010556 | 0.010556 | 0.010556 | 0.0 | 3.08 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.14 Other | | 0.0348 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 302145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302145 -389.11351 -389.11351 66.194851 100.70527 16.581532 81.297755 -389.11351 0 302200 -389.11368 -389.11368 -0.52625168 0.30216376 -1.5077948 -0.37312403 -389.11368 0 302300 -389.11368 -389.11368 0.14984402 0.2011026 0.031416242 0.21701323 -389.11368 0 302400 -389.11368 -389.11368 -0.011847052 0.067203769 0.074798315 -0.17754324 -389.11368 0 302500 -389.11368 -389.11368 0.019544589 -0.022335787 0.10085213 -0.019882581 -389.11368 0 302600 -389.11368 -389.11368 0.020141618 0.02227474 0.014580943 0.02356917 -389.11368 0 302700 -389.11368 -389.11368 0.0005535613 0.00018060012 0.00050946935 0.00097061443 -389.11368 0 302800 -389.11368 -389.11368 1.1359087e-05 8.146916e-06 1.1845615e-05 1.4084729e-05 -389.11368 0 302900 -389.11368 -389.11368 -8.9699052e-06 -1.0757896e-05 -1.4864175e-05 -1.2876451e-06 -389.11368 0 303000 -389.11368 -389.11368 1.3482714e-08 8.1392365e-09 9.8124381e-09 2.2496469e-08 -389.11368 0 303100 -389.11368 -389.11368 5.2556539e-09 -3.2664456e-08 4.1437628e-08 6.99379e-09 -389.11368 0 303128 -389.11368 -389.11368 1.566755e-08 -3.9460654e-09 2.9569342e-08 2.1379373e-08 -389.11368 0 Loop time of 0.74298 on 1 procs for 983 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113510638 -389.113684587 -389.113684587 Force two-norm initial, final = 0.163708 5.07929e-11 Force max component initial, final = 0.119753 3.51668e-11 Final line search alpha, max atom move = 1 3.51668e-11 Iterations, force evaluations = 983 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63607 | 0.63607 | 0.63607 | 0.0 | 85.61 Neigh | 0.0066304 | 0.0066304 | 0.0066304 | 0.0 | 0.89 Comm | 0.022793 | 0.022793 | 0.022793 | 0.0 | 3.07 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.03 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.13 Other | | 0.07627 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303128 -389.15154 -389.15154 -112.41802 -80.095916 -53.347055 -203.81108 -389.15154 0 303200 -389.15228 -389.15228 -0.48967171 -0.17339654 -1.010835 -0.28478358 -389.15228 0 303300 -389.15229 -389.15229 0.23563729 0.11164477 0.2727745 0.3224926 -389.15229 0 303400 -389.15229 -389.15229 0.018646106 0.13375698 0.13302753 -0.2108462 -389.15229 0 303500 -389.15229 -389.15229 0.0051395752 -0.0024241501 0.0019593934 0.015883482 -389.15229 0 303600 -389.15229 -389.15229 0.0027206357 -0.0096310777 0.0057195491 0.012073436 -389.15229 0 303700 -389.15229 -389.15229 -0.0023390046 -0.0023818781 -0.0024465965 -0.0021885392 -389.15229 0 303800 -389.15229 -389.15229 -1.5850876e-06 -6.1860734e-05 -1.934742e-05 7.6452892e-05 -389.15229 0 303900 -389.15229 -389.15229 1.4259198e-06 1.3346506e-06 1.4241272e-06 1.5189816e-06 -389.15229 0 304000 -389.15229 -389.15229 -1.287826e-08 -4.5958154e-08 2.7141404e-08 -1.9818029e-08 -389.15229 0 304100 -389.15229 -389.15229 -4.6720664e-09 -8.6818081e-09 -4.1301041e-09 -1.2042869e-09 -389.15229 0 304145 -389.15229 -389.15229 1.7430909e-08 1.7823221e-08 1.2621988e-08 2.1847519e-08 -389.15229 0 Loop time of 0.78274 on 1 procs for 1017 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.151535573 -389.152290059 -389.152290059 Force two-norm initial, final = 0.284469 3.69973e-11 Force max component initial, final = 0.242381 2.59812e-11 Final line search alpha, max atom move = 1 2.59812e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66283 | 0.66283 | 0.66283 | 0.0 | 84.68 Neigh | 0.014509 | 0.014509 | 0.014509 | 0.0 | 1.85 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 3.12 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.13 Other | | 0.07976 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304145 -389.19999 -389.19999 -110.47303 -29.808011 -60.042546 -241.56855 -389.19999 0 304200 -389.20102 -389.20102 -8.911582 9.3007785 -14.156545 -21.878979 -389.20102 0 304300 -389.20104 -389.20104 -0.21825203 -0.39597938 -0.60092123 0.34214453 -389.20104 0 304400 -389.20104 -389.20104 -0.53846096 -0.44557304 -0.48420795 -0.68560188 -389.20104 0 304500 -389.20104 -389.20104 0.0059816502 0.019964066 -0.018802545 0.01678343 -389.20104 0 304600 -389.20104 -389.20104 -0.00042017521 0.00252909 -0.0002186834 -0.0035709322 -389.20104 0 304700 -389.20104 -389.20104 -3.3233534e-05 -6.6536985e-05 -6.4937876e-06 -2.666983e-05 -389.20104 0 304800 -389.20104 -389.20104 -3.7860773e-05 -4.0529477e-05 -4.0128206e-05 -3.2924638e-05 -389.20104 0 304900 -389.20104 -389.20104 3.4691345e-08 -9.2644622e-08 -1.3771821e-07 3.3443687e-07 -389.20104 0 305000 -389.20104 -389.20104 5.1047475e-08 5.3219759e-08 5.1854325e-08 4.8068342e-08 -389.20104 0 305100 -389.20104 -389.20104 1.0676436e-08 1.4126135e-08 9.2537593e-09 8.6494148e-09 -389.20104 0 305172 -389.20104 -389.20104 4.7573331e-08 8.2530011e-08 5.4415214e-08 5.7747688e-09 -389.20104 0 Loop time of 0.758505 on 1 procs for 1027 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199993645 -389.201043062 -389.201043062 Force two-norm initial, final = 0.318395 1.18443e-10 Force max component initial, final = 0.287237 9.81165e-11 Final line search alpha, max atom move = 1 9.81165e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64558 | 0.64558 | 0.64558 | 0.0 | 85.11 Neigh | 0.011085 | 0.011085 | 0.011085 | 0.0 | 1.46 Comm | 0.023579 | 0.023579 | 0.023579 | 0.0 | 3.11 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.14 Other | | 0.07703 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305172 -389.2535 -389.2535 -114.4917 -15.786428 -70.947292 -256.74137 -389.2535 0 305200 -389.25474 -389.25474 -2.3320863 0.34650275 -4.744461 -2.5983008 -389.25474 0 305300 -389.25481 -389.25481 -1.3175615 -3.4564077 0.2823192 -0.77859606 -389.25481 0 305400 -389.25482 -389.25482 0.057124213 0.015169592 -0.0022743879 0.15847743 -389.25482 0 305500 -389.25482 -389.25482 0.069850493 0.11675847 0.080512664 0.01228034 -389.25482 0 305600 -389.25482 -389.25482 -0.01179738 -0.0086214553 -0.012797436 -0.013973248 -389.25482 0 305700 -389.25482 -389.25482 -0.00018823124 -0.00017161083 -0.0002197109 -0.00017337197 -389.25482 0 305800 -389.25482 -389.25482 -6.4001844e-07 -5.3935314e-07 -6.7599604e-07 -7.0470614e-07 -389.25482 0 305900 -389.25482 -389.25482 -3.8399966e-09 -1.2071208e-08 1.1152807e-08 -1.0601589e-08 -389.25482 0 305986 -389.25482 -389.25482 5.4200989e-09 7.8371756e-09 7.4502735e-09 9.7284764e-10 -389.25482 0 Loop time of 0.615847 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.253503292 -389.254815814 -389.254815814 Force two-norm initial, final = 0.341194 1.52118e-11 Force max component initial, final = 0.305229 9.31538e-12 Final line search alpha, max atom move = 1 9.31538e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51905 | 0.51905 | 0.51905 | 0.0 | 84.28 Neigh | 0.014167 | 0.014167 | 0.014167 | 0.0 | 2.30 Comm | 0.019877 | 0.019877 | 0.019877 | 0.0 | 3.23 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.13 Other | | 0.06178 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305986 -389.30789 -389.30789 -236.20456 -103.49852 -85.55372 -519.56144 -389.30789 0 306000 -389.31039 -389.31039 17.846571 43.132498 69.149204 -58.741987 -389.31039 0 306100 -389.31116 -389.31116 0.18216315 -10.463681 5.7566868 5.253484 -389.31116 0 306200 -389.31117 -389.31117 -1.9762948 -4.1511767 -0.97737802 -0.80032967 -389.31117 0 306300 -389.31118 -389.31118 -2.507231 -1.8901938 -4.624753 -1.0067462 -389.31118 0 306400 -389.31119 -389.31119 -1.0703087 -2.6259986 -0.27764219 -0.30728532 -389.31119 0 306500 -389.31119 -389.31119 -1.5019811 -2.5160742 -1.7463517 -0.24351756 -389.31119 0 306600 -389.31119 -389.31119 -0.61179961 -0.50532407 -1.4278542 0.09777945 -389.31119 0 306700 -389.31119 -389.31119 0.325426 0.47651853 0.29152613 0.20823335 -389.31119 0 306800 -389.31119 -389.31119 0.02096816 0.024542128 0.0034414515 0.034920901 -389.31119 0 306900 -389.31119 -389.31119 0.032005652 -0.014477301 0.073164873 0.037329384 -389.31119 0 306973 -389.31119 -389.31119 -0.025486548 -0.034445016 0.010702844 -0.052717472 -389.31119 0 Loop time of 0.791208 on 1 procs for 987 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 = -389.307887042 -389.311188092 -389.311188092 Force two-norm initial, final = 0.656713 9.30476e-05 Force max component initial, final = 0.617583 6.26737e-05 Final line search alpha, max atom move = 1 6.26737e-05 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65875 | 0.65875 | 0.65875 | 0.0 | 83.26 Neigh | 0.02574 | 0.02574 | 0.02574 | 0.0 | 3.25 Comm | 0.025472 | 0.025472 | 0.025472 | 0.0 | 3.22 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.13 Other | | 0.08002 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306973 -389.36375 -389.36375 -202.6669 -78.88273 -85.083834 -444.03414 -389.36375 0 307000 -389.36601 -389.36601 97.88508 104.48157 108.38609 80.787587 -389.36601 0 307100 -389.36629 -389.36629 0.64976585 0.69077002 0.60034395 0.65818357 -389.36629 0 307200 -389.36629 -389.36629 0.1554921 0.1850127 0.14054858 0.14091502 -389.36629 0 307300 -389.36629 -389.36629 -0.0002405498 0.00068585181 0.0014437329 -0.0028512341 -389.36629 0 307302 -389.36629 -389.36629 -0.04004377 -0.043397313 -0.048947813 -0.027786185 -389.36629 0 Loop time of 0.297007 on 1 procs for 329 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747646 -389.366287529 -389.366287529 Force two-norm initial, final = 0.565257 8.46142e-05 Force max component initial, final = 0.527588 5.81363e-05 Final line search alpha, max atom move = 1 5.81363e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2244 | 0.2244 | 0.2244 | 0.0 | 75.56 Neigh | 0.034003 | 0.034003 | 0.034003 | 0.0 | 11.45 Comm | 0.010523 | 0.010523 | 0.010523 | 0.0 | 3.54 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.03 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.12 Other | | 0.02764 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307302 -389.4083 -389.4083 -134.8699 -62.863195 -61.033109 -280.71339 -389.4083 0 307400 -389.40959 -389.40959 -73.621067 -64.244202 -85.19723 -71.421768 -389.40959 0 307500 -389.4096 -389.4096 -1.5498179 -0.91289858 -2.0975749 -1.6389801 -389.4096 0 307600 -389.4096 -389.4096 0.00031523695 0.00039321508 -0.0020639558 0.0026164515 -389.4096 0 307700 -389.4096 -389.4096 0.00051046351 0.0021891911 -0.0010654906 0.00040769002 -389.4096 0 307800 -389.4096 -389.4096 -7.7925578e-06 -7.5038345e-06 -8.2005278e-06 -7.673311e-06 -389.4096 0 307806 -389.4096 -389.4096 -2.0628753e-07 1.2635538e-06 -1.0301737e-06 -8.5224277e-07 -389.4096 0 Loop time of 0.40999 on 1 procs for 504 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408300652 -389.409601641 -389.409601641 Force two-norm initial, final = 0.367761 6.04681e-09 Force max component initial, final = 0.333429 1.50045e-09 Final line search alpha, max atom move = 1 1.50045e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33746 | 0.33746 | 0.33746 | 0.0 | 82.31 Neigh | 0.017382 | 0.017382 | 0.017382 | 0.0 | 4.24 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 3.21 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.13 Other | | 0.04132 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307806 -389.43193 -389.43193 -40.577966 -43.423383 -9.2460893 -69.064427 -389.43193 0 307900 -389.43222 -389.43222 0.52964149 1.3839132 0.15674454 0.048266677 -389.43222 0 308000 -389.43222 -389.43222 0.6149513 0.9269933 0.77020009 0.1476605 -389.43222 0 308100 -389.43222 -389.43222 0.6344861 0.05877847 1.5143081 0.33037178 -389.43222 0 308200 -389.43222 -389.43222 0.29904595 0.59130661 -0.08575852 0.39158977 -389.43222 0 308300 -389.43222 -389.43222 0.3960262 0.36958536 0.48152838 0.33696486 -389.43222 0 308400 -389.43222 -389.43222 0.071884051 0.22384329 0.14010929 -0.14830043 -389.43222 0 308500 -389.43222 -389.43222 0.082136373 0.033655234 -0.052992259 0.26574614 -389.43222 0 308600 -389.43222 -389.43222 0.014645724 0.0139445 0.016603469 0.013389202 -389.43222 0 308700 -389.43222 -389.43222 4.2496105e-05 -0.00045125742 0.00029539257 0.00028335316 -389.43222 0 308800 -389.43222 -389.43222 7.294713e-06 -5.0383788e-05 1.9435849e-05 5.2832079e-05 -389.43222 0 308900 -389.43222 -389.43222 7.1303946e-06 6.9729975e-06 7.8940635e-06 6.5241228e-06 -389.43222 0 308938 -389.43222 -389.43222 3.0390141e-09 -1.1184476e-11 1.8879255e-08 -9.7510279e-09 -389.43222 0 Loop time of 0.853767 on 1 procs for 1132 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43192548 -389.432221952 -389.432221952 Force two-norm initial, final = 0.115576 1.30684e-10 Force max component initial, final = 0.0820173 3.1195e-11 Final line search alpha, max atom move = 1 3.1195e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72888 | 0.72888 | 0.72888 | 0.0 | 85.37 Neigh | 0.011304 | 0.011304 | 0.011304 | 0.0 | 1.32 Comm | 0.026425 | 0.026425 | 0.026425 | 0.0 | 3.10 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.13 Other | | 0.08582 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308938 -389.43068 -389.43068 -32.158701 -56.345099 22.464198 -62.595201 -389.43068 0 309000 -389.43071 -389.43071 0.76067149 1.1228076 0.52975494 0.62945193 -389.43071 0 309100 -389.43071 -389.43071 0.0044682636 0.25049234 -0.13411882 -0.10296873 -389.43071 0 309200 -389.43071 -389.43071 0.025234718 0.082668688 0.00094928562 -0.0079138202 -389.43071 0 309300 -389.43071 -389.43071 0.029818423 0.03328452 0.03524025 0.0209305 -389.43071 0 309400 -389.43071 -389.43071 0.002051362 -0.00338973 0.0026130765 0.0069307395 -389.43071 0 309500 -389.43071 -389.43071 -1.9399454e-05 -6.3773003e-05 -9.0539681e-06 1.4628607e-05 -389.43071 0 309600 -389.43071 -389.43071 -6.1523486e-06 -2.6988177e-06 -6.8306332e-06 -8.9275949e-06 -389.43071 0 309700 -389.43071 -389.43071 -1.3946426e-07 1.6680891e-08 -2.0828162e-07 -2.2679206e-07 -389.43071 0 309800 -389.43071 -389.43071 7.7115917e-09 7.7147766e-09 -2.0741459e-09 1.7494144e-08 -389.43071 0 309883 -389.43071 -389.43071 1.6351618e-09 1.2862957e-09 2.4510232e-09 1.1681666e-09 -389.43071 0 Loop time of 0.720767 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430682325 -389.430706669 -389.430706669 Force two-norm initial, final = 0.103798 6.25375e-12 Force max component initial, final = 0.0743289 2.91017e-12 Final line search alpha, max atom move = 1 2.91017e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61498 | 0.61498 | 0.61498 | 0.0 | 85.32 Neigh | 0.0092895 | 0.0092895 | 0.0092895 | 0.0 | 1.29 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 3.07 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.14 Other | | 0.07322 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309883 -389.40104 -389.40104 38.96314 13.328152 75.345729 28.21554 -389.40104 0 309900 -389.40159 -389.40159 -0.92494585 -2.1568601 -0.20681762 -0.41115978 -389.40159 0 310000 -389.40159 -389.40159 0.16290367 0.17305403 0.15394773 0.16170923 -389.40159 0 310100 -389.40159 -389.40159 0.010187482 -0.013823888 0.041182944 0.0032033887 -389.40159 0 310200 -389.40159 -389.40159 -0.025294061 -0.036667859 -0.012011733 -0.027202591 -389.40159 0 310300 -389.40159 -389.40159 -0.00034606698 -0.00046890111 -0.00034787724 -0.0002214226 -389.40159 0 310400 -389.40159 -389.40159 1.4349347e-06 1.0885644e-06 1.6129011e-06 1.6033387e-06 -389.40159 0 310402 -389.40159 -389.40159 -2.1887108e-07 1.0158429e-07 -3.588982e-07 -3.9929931e-07 -389.40159 0 Loop time of 0.371545 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 = linesearch alpha is zero Energy initial, next-to-last, final = -389.401035279 -389.401587879 -389.401587879 Force two-norm initial, final = 0.138181 1.41241e-09 Force max component initial, final = 0.0894653 4.74163e-10 Final line search alpha, max atom move = 0.5 2.37081e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3225 | 0.3225 | 0.3225 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011165 | 0.011165 | 0.011165 | 0.0 | 3.00 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.13 Other | | 0.03731 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 310402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310402 -389.3415 -389.3415 196.41929 140.66768 106.68614 341.90404 -389.3415 0 310500 -389.34405 -389.34405 -0.82868669 -0.80412483 -0.65748815 -1.0244471 -389.34405 0 310600 -389.34406 -389.34406 -0.12483793 1.0248352 -0.040634562 -1.3587144 -389.34406 0 310700 -389.34406 -389.34406 -0.009174693 0.013230827 0.11050837 -0.15126327 -389.34406 0 310800 -389.34406 -389.34406 1.8686189e-05 -0.0002105426 0.00022669079 3.9910372e-05 -389.34406 0 310900 -389.34406 -389.34406 5.8355091e-08 1.7306447e-07 3.3838556e-08 -3.1837747e-08 -389.34406 0 310910 -389.34406 -389.34406 2.5771651e-07 1.0788677e-07 2.7009883e-07 3.9516392e-07 -389.34406 0 Loop time of 0.401811 on 1 procs for 508 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 = -389.341496586 -389.344061961 -389.344061961 Force two-norm initial, final = 0.498902 6.02845e-10 Force max component initial, final = 0.405996 4.6926e-10 Final line search alpha, max atom move = 1 4.6926e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32719 | 0.32719 | 0.32719 | 0.0 | 81.43 Neigh | 0.021885 | 0.021885 | 0.021885 | 0.0 | 5.45 Comm | 0.013016 | 0.013016 | 0.013016 | 0.0 | 3.24 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.13 Other | | 0.03909 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310910 -389.25619 -389.25619 250.90315 132.53784 76.996302 543.17532 -389.25619 0 311000 -389.26079 -389.26079 -27.843136 -30.831847 -39.899115 -12.798446 -389.26079 0 311100 -389.26081 -389.26081 -0.28425454 -0.49002734 -0.17467826 -0.18805801 -389.26081 0 311200 -389.26081 -389.26081 -0.1432688 -0.195293 -0.033986766 -0.20052664 -389.26081 0 311300 -389.26081 -389.26081 0.11364645 0.12316517 -0.19512572 0.4128999 -389.26081 0 311400 -389.26081 -389.26081 0.0019673884 0.0020831925 0.006250798 -0.0024318253 -389.26081 0 311500 -389.26081 -389.26081 0.055692927 0.09420049 0.087090417 -0.014212125 -389.26081 0 311600 -389.26081 -389.26081 0.0023814601 -0.0015032887 -0.0023891403 0.011036809 -389.26081 0 311700 -389.26081 -389.26081 -0.00043174741 -0.00044129695 -0.00042914614 -0.00042479913 -389.26081 0 311800 -389.26081 -389.26081 6.025242e-06 -5.4396048e-05 -2.5828206e-05 9.829998e-05 -389.26081 0 311900 -389.26081 -389.26081 2.6117984e-07 1.3956304e-07 1.4716577e-07 4.9681071e-07 -389.26081 0 312000 -389.26081 -389.26081 1.7159555e-09 -1.4800309e-08 9.5138349e-10 1.8996792e-08 -389.26081 0 312095 -389.26081 -389.26081 -6.8907634e-09 -1.023896e-08 -1.1157994e-09 -9.3175311e-09 -389.26081 0 Loop time of 0.920572 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256189287 -389.26080999 -389.26080999 Force two-norm initial, final = 0.720161 1.71259e-11 Force max component initial, final = 0.645149 1.21666e-11 Final line search alpha, max atom move = 1 1.21666e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77641 | 0.77641 | 0.77641 | 0.0 | 84.34 Neigh | 0.021172 | 0.021172 | 0.021172 | 0.0 | 2.30 Comm | 0.028618 | 0.028618 | 0.028618 | 0.0 | 3.11 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.13 Other | | 0.09291 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312095 -389.15186 -389.15186 336.41494 164.58313 122.96448 721.6972 -389.15186 0 312100 -389.15676 -389.15676 -42.605773 -187.37108 -178.29108 237.84484 -389.15676 0 312200 -389.15894 -389.15894 8.3414521 17.02572 1.9073246 6.091312 -389.15894 0 312300 -389.15895 -389.15895 0.16588359 0.62838575 0.39671235 -0.52744733 -389.15895 0 312400 -389.15896 -389.15896 0.35227906 0.5098179 0.70575145 -0.15873218 -389.15896 0 312500 -389.15896 -389.15896 -0.16780386 -0.013631047 -0.21078753 -0.278993 -389.15896 0 312600 -389.15896 -389.15896 0.03376446 0.1730528 0.0041723375 -0.075931756 -389.15896 0 312700 -389.15896 -389.15896 0.17897953 0.2320246 0.16976529 0.13514872 -389.15896 0 312800 -389.15896 -389.15896 -0.024026535 -0.023741607 -0.030066462 -0.018271536 -389.15896 0 312882 -389.15896 -389.15896 -0.0029492094 0.00015327502 -0.0085306028 -0.00047030024 -389.15896 0 Loop time of 0.607309 on 1 procs for 787 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 = -389.151855268 -389.158955223 -389.158955223 Force two-norm initial, final = 0.945353 1.02168e-05 Force max component initial, final = 0.857454 1.01388e-05 Final line search alpha, max atom move = 1 1.01388e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49896 | 0.49896 | 0.49896 | 0.0 | 82.16 Neigh | 0.028162 | 0.028162 | 0.028162 | 0.0 | 4.64 Comm | 0.019896 | 0.019896 | 0.019896 | 0.0 | 3.28 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.13 Other | | 0.05933 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312882 -389.03933 -389.03933 344.23426 158.02064 79.239804 795.44235 -389.03933 0 312900 -389.04661 -389.04661 -87.09961 23.156284 -165.37788 -119.07723 -389.04661 0 313000 -389.04744 -389.04744 -3.5943598 -2.2336729 -7.5123198 -1.0370868 -389.04744 0 313100 -389.04762 -389.04762 0.04665277 -0.71345833 0.3659505 0.48746614 -389.04762 0 313200 -389.04762 -389.04762 -0.20225997 -0.20388635 -0.17948361 -0.22340994 -389.04762 0 313300 -389.04762 -389.04762 -0.026083113 -0.026780545 -0.028423617 -0.023045176 -389.04762 0 313400 -389.04762 -389.04762 -0.020171802 -0.0025605617 -0.037485666 -0.020469179 -389.04762 0 313500 -389.04762 -389.04762 -0.0005427618 -0.00033122764 -0.0014926717 0.00019561398 -389.04762 0 313600 -389.04762 -389.04762 -4.362892e-05 -0.00017502086 -9.0915045e-06 5.3225602e-05 -389.04762 0 313700 -389.04762 -389.04762 -1.410512e-05 -1.510665e-05 -1.5202972e-05 -1.2005736e-05 -389.04762 0 313800 -389.04762 -389.04762 -1.6595922e-08 -6.8825714e-09 -7.2306129e-09 -3.5674582e-08 -389.04762 0 313876 -389.04762 -389.04762 -8.5961201e-09 -6.7301264e-09 -8.5755897e-09 -1.0482644e-08 -389.04762 0 Loop time of 0.778919 on 1 procs for 994 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 = -389.039328821 -389.047619954 -389.047619954 Force two-norm initial, final = 1.02144 1.80843e-11 Force max component initial, final = 0.94551 1.24583e-11 Final line search alpha, max atom move = 1 1.24583e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63113 | 0.63113 | 0.63113 | 0.0 | 81.03 Neigh | 0.044384 | 0.044384 | 0.044384 | 0.0 | 5.70 Comm | 0.025984 | 0.025984 | 0.025984 | 0.0 | 3.34 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.12 Other | | 0.07626 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14403 ave 14403 max 14403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14403 Ave neighs/atom = 124.164 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313876 -388.92847 -388.92847 408.9866 234.34544 132.67372 859.94064 -388.92847 0 313900 -388.93711 -388.93711 -11.619117 -12.104171 -11.779942 -10.973238 -388.93711 0 314000 -388.93845 -388.93845 16.553269 0.7529988 36.598758 12.30805 -388.93845 0 314100 -388.93863 -388.93863 0.47022097 0.76486002 0.14239407 0.50340883 -388.93863 0 314200 -388.93863 -388.93863 1.8173465 0.80995658 2.148521 2.4935619 -388.93863 0 314300 -388.93863 -388.93863 -0.013393915 -0.0016684547 -0.046750421 0.0082371291 -388.93863 0 314400 -388.93863 -388.93863 -0.0092400641 -0.024244981 0.0014468453 -0.0049220567 -388.93863 0 314500 -388.93863 -388.93863 -0.042118654 -0.035855219 -0.0079040301 -0.082596714 -388.93863 0 314600 -388.93863 -388.93863 -0.01698678 -0.023815753 -0.011099509 -0.016045078 -388.93863 0 314700 -388.93863 -388.93863 -7.0609879e-06 -0.00028630115 0.000271575 -6.456821e-06 -388.93863 0 314800 -388.93863 -388.93863 -3.3849613e-08 -3.6961879e-08 -3.1556553e-08 -3.3030406e-08 -388.93863 0 314883 -388.93863 -388.93863 2.1280074e-08 4.4945888e-08 2.8246362e-08 -9.352026e-09 -388.93863 0 Loop time of 0.808596 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.928467705 -388.938632921 -388.938632921 Force two-norm initial, final = 1.1204 6.44755e-11 Force max component initial, final = 1.02273 5.35022e-11 Final line search alpha, max atom move = 1 5.35022e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64884 | 0.64884 | 0.64884 | 0.0 | 80.24 Neigh | 0.053291 | 0.053291 | 0.053291 | 0.0 | 6.59 Comm | 0.026961 | 0.026961 | 0.026961 | 0.0 | 3.33 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.12 Other | | 0.07831 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 150 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314883 -388.83496 -388.83496 433.14823 326.19468 113.39285 859.85716 -388.83496 0 314900 -388.84367 -388.84367 -17.375478 17.023464 1.7108075 -70.860706 -388.84367 0 315000 -388.84619 -388.84619 20.166584 14.409561 27.691621 18.398569 -388.84619 0 315100 -388.84627 -388.84627 0.93397549 -4.4476851 3.9975571 3.2520544 -388.84627 0 315200 -388.84627 -388.84627 -0.7321814 -1.6257206 0.1023837 -0.67320732 -388.84627 0 315300 -388.84628 -388.84628 0.27800823 0.14381447 0.23890045 0.45130978 -388.84628 0 315400 -388.84628 -388.84628 0.0064751441 -0.013848576 0.043101096 -0.0098270881 -388.84628 0 315500 -388.84628 -388.84628 0.025113797 0.004837476 0.031551278 0.038952636 -388.84628 0 315513 -388.84628 -388.84628 -0.019464487 -0.022151118 -0.014924406 -0.021317937 -388.84628 0 Loop time of 0.514154 on 1 procs for 630 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.834957537 -388.846275717 -388.846275717 Force two-norm initial, final = 1.14361 4.28313e-05 Force max component initial, final = 1.02345 2.63885e-05 Final line search alpha, max atom move = 1 2.63885e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39337 | 0.39337 | 0.39337 | 0.0 | 76.51 Neigh | 0.054692 | 0.054692 | 0.054692 | 0.0 | 10.64 Comm | 0.018337 | 0.018337 | 0.018337 | 0.0 | 3.57 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.11 Other | | 0.04704 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315513 -388.76416 -388.76416 248.25729 162.3671 5.1572634 577.24749 -388.76416 0 315600 -388.77026 -388.77026 6.8678725 -1.8925113 17.046568 5.449561 -388.77026 0 315700 -388.77036 -388.77036 -0.01529402 -0.10147907 -0.25428623 0.30988325 -388.77036 0 315800 -388.77036 -388.77036 1.354716 -0.28972194 2.4692314 1.8846385 -388.77036 0 315900 -388.77036 -388.77036 0.09880388 0.063448757 0.24114886 -0.0081859819 -388.77036 0 316000 -388.77036 -388.77036 -0.0033945242 -0.0028376 -0.0033017674 -0.0040442053 -388.77036 0 316100 -388.77036 -388.77036 0.00013196461 0.00034148662 7.747552e-05 -2.3068303e-05 -388.77036 0 316200 -388.77036 -388.77036 -1.1693892e-06 -1.0458952e-06 -2.0468271e-06 -4.1544537e-07 -388.77036 0 316216 -388.77036 -388.77036 5.8886233e-06 7.2893222e-06 5.5984182e-06 4.7781293e-06 -388.77036 0 Loop time of 0.570901 on 1 procs for 703 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 = -388.764159445 -388.770364504 -388.770364504 Force two-norm initial, final = 0.750053 1.24117e-08 Force max component initial, final = 0.687722 8.68945e-09 Final line search alpha, max atom move = 1 8.68945e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46144 | 0.46144 | 0.46144 | 0.0 | 80.83 Neigh | 0.034038 | 0.034038 | 0.034038 | 0.0 | 5.96 Comm | 0.018781 | 0.018781 | 0.018781 | 0.0 | 3.29 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.13 Other | | 0.05576 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316216 -388.70457 -388.70457 226.77966 174.97341 21.025245 484.34031 -388.70457 0 316300 -388.70989 -388.70989 -25.90925 -39.569693 -30.196704 -7.9613533 -388.70989 0 316400 -388.71002 -388.71002 -0.31702179 -0.33159713 0.43988765 -1.0593559 -388.71002 0 316500 -388.71002 -388.71002 0.014446982 -0.089036122 0.13420318 -0.0018261098 -388.71002 0 316600 -388.71002 -388.71002 -0.16197531 -0.1451775 -0.17741625 -0.16333217 -388.71002 0 316700 -388.71002 -388.71002 -0.00010543323 -0.00013893485 -4.7879364e-05 -0.00012948549 -388.71002 0 316793 -388.71002 -388.71002 1.568247e-05 -5.0075065e-05 4.032528e-05 5.6797195e-05 -388.71002 0 Loop time of 0.464282 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.704569884 -388.710016978 -388.710016978 Force two-norm initial, final = 0.644745 1.03424e-07 Force max component initial, final = 0.577389 6.77005e-08 Final line search alpha, max atom move = 1 6.77005e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36392 | 0.36392 | 0.36392 | 0.0 | 78.38 Neigh | 0.040128 | 0.040128 | 0.040128 | 0.0 | 8.64 Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 3.41 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.14 Other | | 0.04364 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 104 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316793 -388.66163 -388.66163 194.69812 199.93081 14.098701 370.06484 -388.66163 0 316800 -388.66393 -388.66393 -141.1662 -150.76027 -135.61686 -137.12147 -388.66393 0 316900 -388.6662 -388.6662 11.466951 10.170504 -6.7582676 30.988616 -388.6662 0 317000 -388.66624 -388.66624 -0.76521697 -0.6824003 -0.4505268 -1.1627238 -388.66624 0 317100 -388.66624 -388.66624 -1.6005655 -2.3257426 -2.2694072 -0.20654665 -388.66624 0 317200 -388.66624 -388.66624 0.00475135 -8.6895178e-05 0.0031861915 0.011154754 -388.66624 0 317300 -388.66624 -388.66624 0.0081019156 0.01135522 0.0043925896 0.0085579373 -388.66624 0 317400 -388.66624 -388.66624 2.2797006e-05 4.1768738e-05 -5.2228986e-06 3.1845178e-05 -388.66624 0 317500 -388.66624 -388.66624 3.724347e-08 7.2888455e-08 1.1857483e-08 2.6984473e-08 -388.66624 0 317600 -388.66624 -388.66624 -5.0490404e-08 -4.1531488e-08 -4.1267455e-08 -6.8672269e-08 -388.66624 0 317606 -388.66624 -388.66624 -2.8644394e-09 -3.4597163e-09 -2.3894701e-09 -2.744132e-09 -388.66624 0 Loop time of 0.60034 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.661633041 -388.666242603 -388.666242603 Force two-norm initial, final = 0.525739 2.33741e-11 Force max component initial, final = 0.441445 5.69443e-12 Final line search alpha, max atom move = 1 5.69443e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49346 | 0.49346 | 0.49346 | 0.0 | 82.20 Neigh | 0.027605 | 0.027605 | 0.027605 | 0.0 | 4.60 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 3.23 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.14 Other | | 0.05891 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317606 -388.63584 -388.63584 194.43435 305.99223 4.9092052 272.4016 -388.63584 0 317700 -388.63902 -388.63902 -1.8641149 -0.43210832 -3.3056086 -1.8546278 -388.63902 0 317800 -388.63922 -388.63922 -2.0335444 -5.3667647 1.9171857 -2.6510543 -388.63922 0 317900 -388.63922 -388.63922 -0.5780694 -0.33526395 -0.65390672 -0.74503754 -388.63922 0 318000 -388.63923 -388.63923 -0.11801261 -0.11754082 -0.079076117 -0.15742089 -388.63923 0 318100 -388.63923 -388.63923 -0.034266035 0.010455935 0.00038751149 -0.11364155 -388.63923 0 318200 -388.63923 -388.63923 -0.0020882945 -0.0019499349 -0.0029179068 -0.0013970416 -388.63923 0 318300 -388.63923 -388.63923 -4.5839801e-05 -7.2139881e-05 -4.0003802e-05 -2.5375719e-05 -388.63923 0 318400 -388.63923 -388.63923 1.1484725e-08 1.4290201e-08 4.0826377e-08 -2.0662403e-08 -388.63923 0 318500 -388.63923 -388.63923 5.5839616e-10 2.6401638e-10 1.3690719e-09 4.2100176e-11 -388.63923 0 318539 -388.63923 -388.63923 -2.8489238e-09 -1.3538666e-08 2.5192717e-09 2.4726229e-09 -388.63923 0 Loop time of 0.697277 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635842347 -388.639225098 -388.639225098 Force two-norm initial, final = 0.50383 1.7156e-11 Force max component initial, final = 0.365265 1.61665e-11 Final line search alpha, max atom move = 1 1.61665e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57743 | 0.57743 | 0.57743 | 0.0 | 82.81 Neigh | 0.027129 | 0.027129 | 0.027129 | 0.0 | 3.89 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 3.23 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.13 Other | | 0.06915 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318539 -388.62645 -388.62645 223.35575 314.94641 18.438321 336.68251 -388.62645 0 318600 -388.62894 -388.62894 3.8849538 1.6739972 6.0801352 3.9007291 -388.62894 0 318700 -388.62906 -388.62906 -2.9311885 -1.7666167 -4.7594086 -2.2675403 -388.62906 0 318800 -388.62906 -388.62906 0.62772067 -0.58454326 1.7518586 0.71584669 -388.62906 0 318900 -388.62907 -388.62907 0.0178985 0.059357458 0.073135315 -0.078797274 -388.62907 0 319000 -388.62907 -388.62907 0.16799991 0.11350886 0.3873719 0.0031189727 -388.62907 0 319100 -388.62907 -388.62907 0.00024737374 -0.0016164986 0.0054772597 -0.0031186399 -388.62907 0 319200 -388.62907 -388.62907 4.9143076e-06 1.4564774e-05 -1.3339183e-05 1.3517332e-05 -388.62907 0 319300 -388.62907 -388.62907 -4.7477786e-09 -1.1316756e-07 1.6127894e-07 -6.2354712e-08 -388.62907 0 319400 -388.62907 -388.62907 3.8647137e-08 2.652389e-08 4.8618783e-08 4.0798738e-08 -388.62907 0 319444 -388.62907 -388.62907 -6.1946295e-09 -9.2781652e-09 -4.7423868e-09 -4.5633364e-09 -388.62907 0 Loop time of 0.696262 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626447044 -388.629065145 -388.629065145 Force two-norm initial, final = 0.559463 1.48651e-11 Force max component initial, final = 0.402147 1.1086e-11 Final line search alpha, max atom move = 1 1.1086e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57033 | 0.57033 | 0.57033 | 0.0 | 81.91 Neigh | 0.030756 | 0.030756 | 0.030756 | 0.0 | 4.42 Comm | 0.023019 | 0.023019 | 0.023019 | 0.0 | 3.31 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.12 Other | | 0.07114 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319444 -388.62582 -388.62582 83.747512 54.439264 -2.0324679 198.83574 -388.62582 0 319500 -388.62642 -388.62642 1.9659145 -2.6383257 -0.70158692 9.2376562 -388.62642 0 319600 -388.62648 -388.62648 -0.46206009 -0.21695726 6.398301 -7.567524 -388.62648 0 319700 -388.62648 -388.62648 -0.72113007 -0.83369155 -0.70845276 -0.62124591 -388.62648 0 319800 -388.62648 -388.62648 -0.1235244 -0.13589839 -0.12114516 -0.11352965 -388.62648 0 319900 -388.62648 -388.62648 0.0015700558 0.0038024909 0.0012283549 -0.00032067844 -388.62648 0 320000 -388.62648 -388.62648 8.4644111e-07 -1.9879573e-06 1.5580844e-06 2.9691962e-06 -388.62648 0 320100 -388.62648 -388.62648 -1.4821985e-07 5.2561107e-07 -5.569263e-07 -4.1334431e-07 -388.62648 0 320200 -388.62648 -388.62648 -4.2395759e-08 -4.8508557e-08 -1.7435002e-08 -6.1243719e-08 -388.62648 0 320275 -388.62648 -388.62648 -2.6657724e-09 -6.0253447e-09 1.2880301e-09 -3.2600025e-09 -388.62648 0 Loop time of 0.661228 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625824026 -388.626478775 -388.626478775 Force two-norm initial, final = 0.24921 1.38804e-11 Force max component initial, final = 0.237635 7.20328e-12 Final line search alpha, max atom move = 1 7.20328e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53676 | 0.53676 | 0.53676 | 0.0 | 81.18 Neigh | 0.03447 | 0.03447 | 0.03447 | 0.0 | 5.21 Comm | 0.022122 | 0.022122 | 0.022122 | 0.0 | 3.35 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.14 Other | | 0.06675 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 Neighbor list builds = 91 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320275 -388.62768 -388.62768 35.318354 -4.3760178 -0.32899487 110.66007 -388.62768 0 320300 -388.62775 -388.62775 -10.113182 -16.491058 -10.471036 -3.3774518 -388.62775 0 320400 -388.62778 -388.62778 -0.20424279 -2.744678 -1.513283 3.6452327 -388.62778 0 320500 -388.62778 -388.62778 -0.15117695 -0.22787734 0.041681006 -0.26733453 -388.62778 0 320600 -388.62778 -388.62778 0.015628489 0.06323772 0.18373917 -0.20009143 -388.62778 0 320699 -388.62778 -388.62778 -0.0014682206 -0.0026849452 -0.00194258 0.0002228634 -388.62778 0 Loop time of 0.320085 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627676638 -388.627783535 -388.627783535 Force two-norm initial, final = 0.133059 6.25971e-06 Force max component initial, final = 0.132293 3.21039e-06 Final line search alpha, max atom move = 1 3.21039e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26146 | 0.26146 | 0.26146 | 0.0 | 81.68 Neigh | 0.015785 | 0.015785 | 0.015785 | 0.0 | 4.93 Comm | 0.01068 | 0.01068 | 0.01068 | 0.0 | 3.34 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.12 Other | | 0.03169 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320699 -388.63218 -388.63218 -8.6860052 -63.641291 4.0911299 33.492145 -388.63218 0 320700 -388.63219 -388.63219 24.530579 26.08795 25.696187 21.807601 -388.63219 0 320800 -388.63239 -388.63239 0.43669105 -1.6903074 2.2720409 0.72833966 -388.63239 0 320900 -388.6324 -388.6324 -0.15100415 -0.30148206 -0.22440991 0.072879514 -388.6324 0 321000 -388.6324 -388.6324 -0.36845079 -0.69842796 -0.088521949 -0.31840245 -388.6324 0 321100 -388.6324 -388.6324 -0.029567214 0.087864082 -0.28358151 0.10701579 -388.6324 0 321200 -388.6324 -388.6324 -0.029402894 -0.019278017 -0.034817719 -0.034112947 -388.6324 0 321291 -388.6324 -388.6324 0.0034946166 0.010431568 0.00039874874 -0.00034646744 -388.6324 0 Loop time of 0.430881 on 1 procs for 592 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.632181343 -388.632395683 -388.632395683 Force two-norm initial, final = 0.0953043 2.25465e-05 Force max component initial, final = 0.0760923 1.24719e-05 Final line search alpha, max atom move = 1 1.24719e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.364 | 0.364 | 0.364 | 0.0 | 84.48 Neigh | 0.0088265 | 0.0088265 | 0.0088265 | 0.0 | 2.05 Comm | 0.013707 | 0.013707 | 0.013707 | 0.0 | 3.18 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.13 Other | | 0.04367 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321291 -388.64573 -388.64573 -176.71877 -354.59805 12.55915 -188.11743 -388.64573 0 321300 -388.64695 -388.64695 112.10413 243.87915 -15.094332 107.52756 -388.64695 0 321400 -388.6511 -388.6511 8.0468971 7.7091051 9.1123658 7.3192203 -388.6511 0 321500 -388.6518 -388.6518 -7.3038017 -9.1858244 -8.2792044 -4.4463763 -388.6518 0 321600 -388.65183 -388.65183 -0.17069302 -0.21406719 -0.16904628 -0.12896558 -388.65183 0 321700 -388.65183 -388.65183 0.032477689 0.16725025 0.040612587 -0.11042977 -388.65183 0 321800 -388.65183 -388.65183 0.053806007 0.035185916 0.05913618 0.067095924 -388.65183 0 321900 -388.65183 -388.65183 0.002027143 0.0015338562 0.0022101066 0.0023374662 -388.65183 0 321995 -388.65183 -388.65183 -4.3926615e-08 5.97962e-07 -6.4026048e-07 -8.9481365e-08 -388.65183 0 Loop time of 0.596727 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 = energy tolerance Energy initial, next-to-last, final = -388.645727367 -388.651829884 -388.651829884 Force two-norm initial, final = 0.490083 3.08626e-08 Force max component initial, final = 0.423911 5.85363e-09 Final line search alpha, max atom move = 1 5.85363e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46999 | 0.46999 | 0.46999 | 0.0 | 78.76 Neigh | 0.04631 | 0.04631 | 0.04631 | 0.0 | 7.76 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 3.42 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.13 Other | | 0.05911 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321995 -388.68732 -388.68732 -162.94032 -205.97078 -13.264393 -269.5858 -388.68732 0 322000 -388.68892 -388.68892 -135.36095 -86.773595 -447.14129 127.83203 -388.68892 0 322100 -388.69183 -388.69183 9.2703161 9.6067376 7.1574073 11.046803 -388.69183 0 322200 -388.69198 -388.69198 0.41738518 0.39802389 0.39731096 0.45682068 -388.69198 0 322300 -388.69198 -388.69198 0.2562917 -0.49169473 0.40429555 0.85627426 -388.69198 0 322400 -388.69198 -388.69198 0.024389801 0.025810135 0.042273748 0.0050855186 -388.69198 0 322500 -388.69198 -388.69198 -0.0045778839 -0.0023902022 -0.0062191514 -0.0051242981 -388.69198 0 322600 -388.69198 -388.69198 -0.0077422493 -0.0062978541 -0.008961907 -0.0079669869 -388.69198 0 322700 -388.69198 -388.69198 -2.402002e-05 -0.00020183704 4.2151641e-05 8.7625333e-05 -388.69198 0 322758 -388.69198 -388.69198 -3.4332766e-05 -3.9644184e-05 -2.7144442e-05 -3.620967e-05 -388.69198 0 Loop time of 0.637159 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.687315701 -388.691979786 -388.691979786 Force two-norm initial, final = 0.425189 7.18476e-08 Force max component initial, final = 0.321818 4.72918e-08 Final line search alpha, max atom move = 1 4.72918e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50023 | 0.50023 | 0.50023 | 0.0 | 78.51 Neigh | 0.051587 | 0.051587 | 0.051587 | 0.0 | 8.10 Comm | 0.022009 | 0.022009 | 0.022009 | 0.0 | 3.45 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.12 Other | | 0.06237 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 139 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322758 -388.74481 -388.74481 -166.6988 -140.04197 -22.126286 -337.92813 -388.74481 0 322800 -388.74916 -388.74916 61.101176 31.088372 72.679293 79.535863 -388.74916 0 322900 -388.74959 -388.74959 -9.4115453 -15.650467 -21.812202 9.2280331 -388.74959 0 323000 -388.74962 -388.74962 -5.9348828 -6.2997603 -4.3148772 -7.1900109 -388.74962 0 323100 -388.74962 -388.74962 0.22142041 0.2319975 0.22068042 0.21158329 -388.74962 0 323200 -388.74962 -388.74962 -0.11347533 -0.055459728 -0.22446458 -0.060501699 -388.74962 0 323300 -388.74962 -388.74962 -0.0011432568 -0.0018562463 0.0022524814 -0.0038260056 -388.74962 0 323320 -388.74962 -388.74962 -4.4599605e-05 0.00023546231 -0.00023217114 -0.00013708999 -388.74962 0 Loop time of 0.471827 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 = -388.744810063 -388.749622655 -388.749622655 Force two-norm initial, final = 0.46464 1.21943e-06 Force max component initial, final = 0.403092 2.80701e-07 Final line search alpha, max atom move = 1 2.80701e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36129 | 0.36129 | 0.36129 | 0.0 | 76.57 Neigh | 0.048466 | 0.048466 | 0.048466 | 0.0 | 10.27 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 3.67 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.12 Other | | 0.04411 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 133 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323320 -388.81776 -388.81776 -190.23585 -133.51112 -19.614949 -417.58148 -388.81776 0 323400 -388.82289 -388.82289 -26.732117 -58.433588 -10.144876 -11.617886 -388.82289 0 323500 -388.82303 -388.82303 -2.1191971 -2.3497428 -1.5095642 -2.4982844 -388.82303 0 323600 -388.82304 -388.82304 0.24553895 0.38433383 0.23059453 0.12168851 -388.82304 0 323700 -388.82304 -388.82304 -0.10817133 0.077374339 -0.19166519 -0.21022315 -388.82304 0 323800 -388.82304 -388.82304 -0.07455889 -0.030237274 -0.1826611 -0.010778297 -388.82304 0 323900 -388.82304 -388.82304 -0.018389199 -0.022328624 -0.018206129 -0.014632843 -388.82304 0 323960 -388.82304 -388.82304 -0.0087705582 -0.0089713345 -0.006105473 -0.011234867 -388.82304 0 Loop time of 0.522507 on 1 procs for 640 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.817763782 -388.823036825 -388.823036825 Force two-norm initial, final = 0.556365 2.70152e-05 Force max component initial, final = 0.497799 1.33942e-05 Final line search alpha, max atom move = 1 1.33942e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42263 | 0.42263 | 0.42263 | 0.0 | 80.89 Neigh | 0.029433 | 0.029433 | 0.029433 | 0.0 | 5.63 Comm | 0.017404 | 0.017404 | 0.017404 | 0.0 | 3.33 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.13 Other | | 0.05227 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323960 -388.90403 -388.90403 -304.68933 -269.82358 -108.28918 -535.95523 -388.90403 0 324000 -388.9103 -388.9103 -40.200314 -74.733774 -4.0642199 -41.802948 -388.9103 0 324100 -388.91077 -388.91077 -2.82303 -12.10532 6.4139876 -2.7777579 -388.91077 0 324200 -388.91079 -388.91079 4.7602451 9.9863443 6.9076747 -2.6132837 -388.91079 0 324300 -388.91084 -388.91084 1.6100601 2.7935241 1.1123173 0.92433906 -388.91084 0 324400 -388.91084 -388.91084 -0.024384129 -0.039127778 0.26838994 -0.30241455 -388.91084 0 324500 -388.91084 -388.91084 0.0055228145 0.04691694 0.014226369 -0.044574865 -388.91084 0 324600 -388.91084 -388.91084 0.0031380749 0.0032567041 0.0032595638 0.0028979567 -388.91084 0 324700 -388.91084 -388.91084 0.0021537613 0.00033819427 0.0040864538 0.0020366358 -388.91084 0 324754 -388.91084 -388.91084 -3.7029189e-06 -2.2041228e-06 -2.2550496e-06 -6.6495841e-06 -388.91084 0 Loop time of 0.676872 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.904033801 -388.910840511 -388.910840511 Force two-norm initial, final = 0.763501 3.67801e-08 Force max component initial, final = 0.638552 9.13197e-09 Final line search alpha, max atom move = 1 9.13197e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52881 | 0.52881 | 0.52881 | 0.0 | 78.13 Neigh | 0.056446 | 0.056446 | 0.056446 | 0.0 | 8.34 Comm | 0.023556 | 0.023556 | 0.023556 | 0.0 | 3.48 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.12 Other | | 0.06707 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 144 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324754 -389.00517 -389.00517 -423.46209 -336.77725 -154.51376 -779.09525 -389.00517 0 324800 -389.01557 -389.01557 -8.5156332 8.8553239 4.9262434 -39.328467 -389.01557 0 324900 -389.01651 -389.01651 4.1053436 -1.1303679 2.775892 10.670507 -389.01651 0 325000 -389.01652 -389.01652 -0.73686824 -1.3402917 -3.575031 2.7047181 -389.01652 0 325100 -389.01652 -389.01652 5.0792264 2.084119 7.6090731 5.5444872 -389.01652 0 325200 -389.01653 -389.01653 -0.2019003 -0.49243507 0.014284342 -0.12755017 -389.01653 0 325300 -389.01653 -389.01653 -0.13447272 -0.0033608007 -0.31232714 -0.087730215 -389.01653 0 325400 -389.01653 -389.01653 -0.0090173535 -0.0096949022 -0.0092047253 -0.0081524329 -389.01653 0 325410 -389.01653 -389.01653 -0.016786658 -0.038765963 0.0021903215 -0.013784333 -389.01653 0 Loop time of 0.501931 on 1 procs for 656 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005167845 -389.016526775 -389.016526775 Force two-norm initial, final = 1.0642 5.1022e-05 Force max component initial, final = 0.927633 4.61163e-05 Final line search alpha, max atom move = 1 4.61163e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39542 | 0.39542 | 0.39542 | 0.0 | 78.78 Neigh | 0.041427 | 0.041427 | 0.041427 | 0.0 | 8.25 Comm | 0.017254 | 0.017254 | 0.017254 | 0.0 | 3.44 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.12 Other | | 0.0471 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 122 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325410 -389.12599 -389.12599 -385.25751 -217.2944 -103.53487 -834.94326 -389.12599 0 325500 -389.13576 -389.13576 2.1315763 8.1123564 0.59845976 -2.3160871 -389.13576 0 325600 -389.13582 -389.13582 8.5062308 5.8459915 -0.31152981 19.984231 -389.13582 0 325700 -389.13585 -389.13585 2.9520764 2.5082785 4.6575482 1.6904026 -389.13585 0 325800 -389.13586 -389.13586 1.0194391 1.0589342 0.96354055 1.0358426 -389.13586 0 325900 -389.13586 -389.13586 0.15810678 0.15559629 0.16399864 0.1547254 -389.13586 0 326000 -389.13586 -389.13586 -0.0003352818 0.0036274603 0.00081205201 -0.0054453577 -389.13586 0 326089 -389.13586 -389.13586 -3.7751849e-05 0.00010287497 -0.00088528686 0.00066915634 -389.13586 0 Loop time of 0.564668 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 = -389.125985905 -389.135857372 -389.135857372 Force two-norm initial, final = 1.0754 1.34284e-06 Force max component initial, final = 0.993193 1.05226e-06 Final line search alpha, max atom move = 1 1.05226e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42044 | 0.42044 | 0.42044 | 0.0 | 74.46 Neigh | 0.071185 | 0.071185 | 0.071185 | 0.0 | 12.61 Comm | 0.020758 | 0.020758 | 0.020758 | 0.0 | 3.68 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.12 Other | | 0.05148 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 Neighbor list builds = 196 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326089 -389.2453 -389.2453 -327.7601 -139.79364 -115.04105 -728.44562 -389.2453 0 326100 -389.25176 -389.25176 -345.80162 -296.506 -351.84985 -389.04902 -389.25176 0 326200 -389.25314 -389.25314 -26.180167 -23.581609 -38.533661 -16.42523 -389.25314 0 326300 -389.25316 -389.25316 0.011006987 0.14765263 -0.015748866 -0.098882806 -389.25316 0 326400 -389.25316 -389.25316 -0.013296698 0.023548831 0.21752108 -0.28096 -389.25316 0 326500 -389.25316 -389.25316 0.0080642651 0.046877338 -0.034994383 0.01230984 -389.25316 0 326538 -389.25316 -389.25316 0.0014644616 -0.0049087522 0.021704941 -0.012402804 -389.25316 0 Loop time of 0.362836 on 1 procs for 449 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245296805 -389.253161289 -389.253161289 Force two-norm initial, final = 0.938133 3.04343e-05 Force max component initial, final = 0.865936 2.57892e-05 Final line search alpha, max atom move = 1 2.57892e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28939 | 0.28939 | 0.28939 | 0.0 | 79.76 Neigh | 0.025254 | 0.025254 | 0.025254 | 0.0 | 6.96 Comm | 0.012226 | 0.012226 | 0.012226 | 0.0 | 3.37 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.12 Other | | 0.03541 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326538 -389.35194 -389.35194 -251.81025 -81.404387 -104.17011 -569.85626 -389.35194 0 326600 -389.35732 -389.35732 18.020319 30.22361 -3.0562636 26.893611 -389.35732 0 326700 -389.35743 -389.35743 -1.941774 -0.73506899 -3.4925422 -1.5977107 -389.35743 0 326800 -389.35744 -389.35744 -2.1232759 -3.0099738 -3.7054654 0.34561145 -389.35744 0 326900 -389.35744 -389.35744 -5.3532679 -11.002481 5.8611677 -10.918491 -389.35744 0 327000 -389.35744 -389.35744 -0.18801189 -0.24190141 -0.13066326 -0.19147099 -389.35744 0 327100 -389.35744 -389.35744 -0.24253417 -0.12928283 -0.43077538 -0.1675443 -389.35744 0 327200 -389.35744 -389.35744 -0.15830388 -0.15631096 0.031239307 -0.34983999 -389.35744 0 327300 -389.35744 -389.35744 0.0022603225 -0.0044690952 -0.011861385 0.023111447 -389.35744 0 327400 -389.35744 -389.35744 0.00043194163 0.00012662329 -0.00028282346 0.0014520251 -389.35744 0 327500 -389.35744 -389.35744 7.6243018e-05 7.0500378e-05 7.1654663e-05 8.6574011e-05 -389.35744 0 327600 -389.35744 -389.35744 5.7427645e-08 -1.8257343e-06 2.0490296e-06 -5.1012328e-08 -389.35744 0 327700 -389.35744 -389.35744 2.1695529e-08 1.9277943e-07 -3.7878061e-07 2.5108777e-07 -389.35744 0 327736 -389.35744 -389.35744 -4.4824611e-08 -5.3253335e-08 -2.1677811e-07 1.3555761e-07 -389.35744 0 Loop time of 0.926102 on 1 procs for 1198 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351944958 -389.357444718 -389.357444718 Force two-norm initial, final = 0.74032 3.1239e-10 Force max component initial, final = 0.677064 2.57476e-10 Final line search alpha, max atom move = 1 2.57476e-10 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76617 | 0.76617 | 0.76617 | 0.0 | 82.73 Neigh | 0.033966 | 0.033966 | 0.033966 | 0.0 | 3.67 Comm | 0.030209 | 0.030209 | 0.030209 | 0.0 | 3.26 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.13 Other | | 0.09435 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327736 -389.43682 -389.43682 -185.61862 -50.749888 -96.003973 -410.10199 -389.43682 0 327800 -389.44026 -389.44026 6.2473188 7.6764167 4.6008172 6.4647224 -389.44026 0 327900 -389.44032 -389.44032 2.3119957 2.2999687 -0.6376089 5.2736274 -389.44032 0 328000 -389.44032 -389.44032 1.2137029 2.8091688 1.0504283 -0.21848844 -389.44032 0 328100 -389.44032 -389.44032 3.3194221 4.4165505 2.7308292 2.8108864 -389.44032 0 328200 -389.44032 -389.44032 0.50401794 0.86542322 0.029041992 0.61758861 -389.44032 0 328300 -389.44032 -389.44032 0.21614864 0.21691618 0.42018577 0.011343954 -389.44032 0 328400 -389.44032 -389.44032 0.034554785 -0.046074513 0.028173956 0.12156491 -389.44032 0 328500 -389.44032 -389.44032 0.00015587468 -0.00028634046 3.9829996e-05 0.00071413452 -389.44032 0 328600 -389.44032 -389.44032 1.8948899e-05 4.1757434e-05 1.3618506e-05 1.4707562e-06 -389.44032 0 328700 -389.44032 -389.44032 -9.8040449e-07 8.6483848e-07 -4.2760431e-06 4.6999113e-07 -389.44032 0 328800 -389.44032 -389.44032 -4.3919899e-09 1.062674e-07 -6.677178e-08 -5.2671589e-08 -389.44032 0 328900 -389.44032 -389.44032 3.2325386e-09 2.799359e-10 9.9556533e-09 -5.3797346e-10 -389.44032 0 329000 -389.44032 -389.44032 -3.8096294e-09 -4.3642492e-09 7.3755641e-09 -1.4440203e-08 -389.44032 0 329001 -389.44032 -389.44032 2.0577634e-08 2.1238553e-08 2.9446432e-08 1.1047917e-08 -389.44032 0 Loop time of 0.951488 on 1 procs for 1265 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436822017 -389.440321735 -389.440321735 Force two-norm initial, final = 0.543732 4.51033e-11 Force max component initial, final = 0.487068 3.49643e-11 Final line search alpha, max atom move = 1 3.49643e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79983 | 0.79983 | 0.79983 | 0.0 | 84.06 Neigh | 0.022697 | 0.022697 | 0.022697 | 0.0 | 2.39 Comm | 0.030261 | 0.030261 | 0.030261 | 0.0 | 3.18 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.03 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.13 Other | | 0.09719 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329001 -389.49637 -389.49637 -122.86493 -8.4555906 -110.40776 -249.73146 -389.49637 0 329100 -389.49785 -389.49785 -2.2881577 -8.0615195 -3.0253324 4.2223787 -389.49785 0 329200 -389.49785 -389.49785 -7.4636912 -7.0129664 -11.218377 -4.1597299 -389.49785 0 329300 -389.49786 -389.49786 -0.17626144 -0.32918642 -0.47724061 0.2776427 -389.49786 0 329400 -389.49786 -389.49786 0.069760614 0.077112244 0.072292595 0.059877002 -389.49786 0 329500 -389.49786 -389.49786 -1.7243826e-05 0.001443787 0.00045078616 -0.0019463047 -389.49786 0 329600 -389.49786 -389.49786 7.1738446e-06 5.896537e-06 5.5564175e-06 1.0068579e-05 -389.49786 0 329628 -389.49786 -389.49786 -3.1154456e-05 -3.3606027e-05 -3.0253191e-05 -2.9604151e-05 -389.49786 0 Loop time of 0.476734 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496371383 -389.497859331 -389.497859331 Force two-norm initial, final = 0.352948 6.74109e-08 Force max component initial, final = 0.296508 3.98875e-08 Final line search alpha, max atom move = 1 3.98875e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39114 | 0.39114 | 0.39114 | 0.0 | 82.05 Neigh | 0.022268 | 0.022268 | 0.022268 | 0.0 | 4.67 Comm | 0.015809 | 0.015809 | 0.015809 | 0.0 | 3.32 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.14 Other | | 0.04676 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329628 -389.52342 -389.52342 -55.102485 57.39914 -43.203715 -179.50288 -389.52342 0 329700 -389.52372 -389.52372 4.4081588 4.5075895 5.3009471 3.4159398 -389.52372 0 329800 -389.52373 -389.52373 -0.9971484 -1.4329181 -0.75065296 -0.80787417 -389.52373 0 329900 -389.52373 -389.52373 0.050288175 -0.25301609 0.28550299 0.11837762 -389.52373 0 330000 -389.52373 -389.52373 0.0086132786 0.012132669 -0.0021877597 0.015894926 -389.52373 0 330100 -389.52373 -389.52373 0.00012202583 0.00034822875 0.00065757489 -0.00063972616 -389.52373 0 330200 -389.52373 -389.52373 0.00044864587 0.0019942062 -0.0023890488 0.0017407802 -389.52373 0 330300 -389.52373 -389.52373 0.00015768962 0.0012796041 -3.6463011e-05 -0.00077007223 -389.52373 0 330303 -389.52373 -389.52373 0.0001624292 0.00025198644 0.00073006956 -0.00049476841 -389.52373 0 Loop time of 0.506578 on 1 procs for 675 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.523422636 -389.523729836 -389.523729836 Force two-norm initial, final = 0.234675 1.14569e-06 Force max component initial, final = 0.213088 8.66633e-07 Final line search alpha, max atom move = 1 8.66633e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43081 | 0.43081 | 0.43081 | 0.0 | 85.04 Neigh | 0.0069478 | 0.0069478 | 0.0069478 | 0.0 | 1.37 Comm | 0.015787 | 0.015787 | 0.015787 | 0.0 | 3.12 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.14 Other | | 0.05219 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330303 -389.51507 -389.51507 65.313978 82.326587 19.871856 93.74349 -389.51507 0 330400 -389.51541 -389.51541 0.060845855 -0.45383514 0.92302846 -0.28665576 -389.51541 0 330500 -389.51541 -389.51541 -0.030672116 -0.037177306 -0.025922316 -0.028916727 -389.51541 0 330600 -389.51541 -389.51541 -0.011157668 -0.0025308255 -0.01611379 -0.014828388 -389.51541 0 330700 -389.51541 -389.51541 0.0026411967 0.046311039 -0.081737915 0.043350465 -389.51541 0 330800 -389.51541 -389.51541 2.7518349e-05 -0.00058140464 -0.00021087247 0.00087483215 -389.51541 0 330900 -389.51541 -389.51541 -9.0084233e-07 6.4801645e-06 2.9621697e-05 -3.8804388e-05 -389.51541 0 331000 -389.51541 -389.51541 1.4641858e-07 4.5767558e-05 -3.4836993e-05 -1.049131e-05 -389.51541 0 331007 -389.51541 -389.51541 4.6619318e-07 -1.5920996e-05 -3.8087129e-06 2.1128288e-05 -389.51541 0 Loop time of 0.513783 on 1 procs for 704 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.515073794 -389.515406209 -389.515406209 Force two-norm initial, final = 0.165393 3.32132e-08 Force max component initial, final = 0.111274 2.508e-08 Final line search alpha, max atom move = 1 2.508e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43428 | 0.43428 | 0.43428 | 0.0 | 84.53 Neigh | 0.010019 | 0.010019 | 0.010019 | 0.0 | 1.95 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 3.18 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.13 Other | | 0.05233 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331007 -389.47835 -389.47835 77.059103 41.340234 43.388685 146.44839 -389.47835 0 331100 -389.47922 -389.47922 -0.58306824 0.65122328 -0.63245093 -1.7679771 -389.47922 0 331200 -389.47923 -389.47923 -0.016921029 0.012886166 -0.0032437872 -0.060405466 -389.47923 0 331300 -389.47923 -389.47923 -0.00087267074 -0.00050434671 0.0004540429 -0.0025677084 -389.47923 0 331400 -389.47923 -389.47923 0.0016591499 0.0022026101 0.0012714463 0.0015033933 -389.47923 0 331492 -389.47923 -389.47923 9.7057114e-08 3.1436381e-07 2.2295619e-07 -2.4614866e-07 -389.47923 0 Loop time of 0.37052 on 1 procs for 485 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 = -389.478347915 -389.479225243 -389.479225243 Force two-norm initial, final = 0.222414 1.13965e-09 Force max component initial, final = 0.173852 3.73237e-10 Final line search alpha, max atom move = 1 3.73237e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3062 | 0.3062 | 0.3062 | 0.0 | 82.64 Neigh | 0.014095 | 0.014095 | 0.014095 | 0.0 | 3.80 Comm | 0.012166 | 0.012166 | 0.012166 | 0.0 | 3.28 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.12 Other | | 0.03752 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331492 -389.42134 -389.42134 129.2958 10.799479 79.47492 297.61301 -389.42134 0 331500 -389.42265 -389.42265 25.539441 57.743271 31.3737 -12.49865 -389.42265 0 331600 -389.42307 -389.42307 11.570536 27.552446 7.3820403 -0.22287831 -389.42307 0 331700 -389.42307 -389.42307 0.46158449 0.52998783 0.78275574 0.072009889 -389.42307 0 331800 -389.42308 -389.42308 0.4489461 -0.27827235 1.089764 0.53534666 -389.42308 0 331900 -389.42308 -389.42308 0.069100656 0.080139426 0.092376824 0.034785717 -389.42308 0 332000 -389.42308 -389.42308 0.03620015 0.046373623 -0.047091704 0.10931853 -389.42308 0 332100 -389.42308 -389.42308 0.01194663 0.019347873 0.0040614084 0.012430607 -389.42308 0 332200 -389.42308 -389.42308 0.0046158875 -0.01600924 0.017395048 0.012461854 -389.42308 0 332300 -389.42308 -389.42308 -0.0030535252 -0.0010587031 -0.0022134322 -0.0058884405 -389.42308 0 332326 -389.42308 -389.42308 -0.0024831306 -0.0028197277 -0.0013841256 -0.0032455386 -389.42308 0 Loop time of 0.641252 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421341808 -389.423075262 -389.423075262 Force two-norm initial, final = 0.398788 5.41872e-06 Force max component initial, final = 0.353341 3.85298e-06 Final line search alpha, max atom move = 1 3.85298e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5361 | 0.5361 | 0.5361 | 0.0 | 83.60 Neigh | 0.018797 | 0.018797 | 0.018797 | 0.0 | 2.93 Comm | 0.020591 | 0.020591 | 0.020591 | 0.0 | 3.21 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.13 Other | | 0.06478 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332326 -389.36883 -389.36883 62.777225 -8.4415711 -48.490437 245.26368 -389.36883 0 332400 -389.36972 -389.36972 -4.7500348 -6.4215868 -2.311413 -5.5171047 -389.36972 0 332500 -389.36973 -389.36973 -0.15277881 0.021041891 -0.28527546 -0.19410285 -389.36973 0 332600 -389.36973 -389.36973 -0.27856283 -0.1578718 -0.2767245 -0.40109218 -389.36973 0 332700 -389.36973 -389.36973 -0.053743315 -0.18573598 -0.051437057 0.075943095 -389.36973 0 332800 -389.36973 -389.36973 0.00016543918 0.00030746039 0.00031359702 -0.00012473989 -389.36973 0 332900 -389.36973 -389.36973 3.9344192e-05 7.9053288e-05 6.9843992e-05 -3.0864703e-05 -389.36973 0 333000 -389.36973 -389.36973 1.6931189e-07 5.1170282e-07 1.7371454e-06 -1.7409125e-06 -389.36973 0 333078 -389.36973 -389.36973 1.6081197e-08 2.4974684e-08 1.0787175e-08 1.2481731e-08 -389.36973 0 Loop time of 0.600823 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368829315 -389.369729642 -389.369729642 Force two-norm initial, final = 0.316338 5.87571e-11 Force max component initial, final = 0.291242 2.96614e-11 Final line search alpha, max atom move = 1 2.96614e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49224 | 0.49224 | 0.49224 | 0.0 | 81.93 Neigh | 0.027007 | 0.027007 | 0.027007 | 0.0 | 4.49 Comm | 0.020223 | 0.020223 | 0.020223 | 0.0 | 3.37 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.13 Other | | 0.06045 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333078 -389.29131 -389.29131 192.27764 10.290671 104.65878 461.88347 -389.29131 0 333100 -389.29415 -389.29415 -2.8961912 -0.0015107745 -11.454032 2.7669691 -389.29415 0 333200 -389.29439 -389.29439 0.013158061 2.089628 -1.9929376 -0.057216217 -389.29439 0 333300 -389.2944 -389.2944 0.26677989 0.19803258 -0.074846729 0.67715382 -389.2944 0 333400 -389.2944 -389.2944 0.061451845 0.061830436 0.082893827 0.039631272 -389.2944 0 333500 -389.2944 -389.2944 0.23248505 -0.31070614 0.68835675 0.31980454 -389.2944 0 333600 -389.2944 -389.2944 0.063883206 0.088662138 0.032826197 0.070161282 -389.2944 0 333700 -389.2944 -389.2944 0.077349161 -0.0031629146 0.16211506 0.073095336 -389.2944 0 333800 -389.2944 -389.2944 0.034171542 0.031896098 0.038175179 0.032443349 -389.2944 0 333900 -389.2944 -389.2944 0.0012537276 0.0014358374 0.0011065271 0.0012188184 -389.2944 0 334000 -389.2944 -389.2944 2.2976372e-07 3.8862524e-07 2.4185122e-07 5.8814703e-08 -389.2944 0 334100 -389.2944 -389.2944 3.5093658e-08 2.6019264e-07 1.7505018e-07 -3.2996184e-07 -389.2944 0 334123 -389.2944 -389.2944 -1.0681425e-08 -1.0288798e-08 -8.2636746e-09 -1.3491802e-08 -389.2944 0 Loop time of 0.829237 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.291307318 -389.29439955 -389.29439955 Force two-norm initial, final = 0.598512 1.16712e-10 Force max component initial, final = 0.548526 2.40825e-11 Final line search alpha, max atom move = 1 2.40825e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69117 | 0.69117 | 0.69117 | 0.0 | 83.35 Neigh | 0.026361 | 0.026361 | 0.026361 | 0.0 | 3.18 Comm | 0.026416 | 0.026416 | 0.026416 | 0.0 | 3.19 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.03 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.13 Other | | 0.08398 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 77 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334123 -389.2159 -389.2159 186.31498 3.6500717 97.257056 458.0378 -389.2159 0 334200 -389.21872 -389.21872 -16.682211 -24.5493 -9.8613897 -15.635943 -389.21872 0 334300 -389.21875 -389.21875 -0.22866571 -0.16445313 -0.36046128 -0.16108272 -389.21875 0 334400 -389.21875 -389.21875 -0.0027653814 0.019429729 -0.00098760476 -0.026738269 -389.21875 0 334446 -389.21875 -389.21875 0.00198449 0.0025997112 0.0055033848 -0.0021496259 -389.21875 0 Loop time of 0.257394 on 1 procs for 323 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 = -389.215901598 -389.218750195 -389.218750195 Force two-norm initial, final = 0.588694 2.17422e-05 Force max component initial, final = 0.544113 6.53957e-06 Final line search alpha, max atom move = 1 6.53957e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20182 | 0.20182 | 0.20182 | 0.0 | 78.41 Neigh | 0.02221 | 0.02221 | 0.02221 | 0.0 | 8.63 Comm | 0.0087883 | 0.0087883 | 0.0087883 | 0.0 | 3.41 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.13 Other | | 0.02417 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 61 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334446 -389.14736 -389.14736 174.05255 28.426864 78.608663 415.12213 -389.14736 0 334500 -389.14957 -389.14957 0.62314489 -0.51195655 2.6224865 -0.2410953 -389.14957 0 334600 -389.14964 -389.14964 -1.0262672 -0.14765176 -1.0755505 -1.8555992 -389.14964 0 334700 -389.14964 -389.14964 0.12680446 0.19033965 0.089975746 0.10009799 -389.14964 0 334800 -389.14964 -389.14964 -0.020717599 -0.034813523 -0.0094519207 -0.017887355 -389.14964 0 334872 -389.14964 -389.14964 0.0068838087 -0.035339183 0.0094952255 0.046495384 -389.14964 0 Loop time of 0.338099 on 1 procs for 426 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 = -389.147357808 -389.149638736 -389.149638736 Force two-norm initial, final = 0.530805 7.06221e-05 Force max component initial, final = 0.493272 5.52441e-05 Final line search alpha, max atom move = 1 5.52441e-05 Iterations, force evaluations = 426 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26812 | 0.26812 | 0.26812 | 0.0 | 79.30 Neigh | 0.025576 | 0.025576 | 0.025576 | 0.0 | 7.56 Comm | 0.01188 | 0.01188 | 0.01188 | 0.0 | 3.51 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.12 Other | | 0.03204 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 71 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334872 -389.0907 -389.0907 167.80058 74.535828 61.352276 367.51363 -389.0907 0 334900 -389.09226 -389.09226 16.691411 13.577362 17.040931 19.455941 -389.09226 0 335000 -389.09247 -389.09247 6.5530592 8.133144 0.13085641 11.395177 -389.09247 0 335100 -389.09247 -389.09247 -0.55107354 -1.1099629 -1.0953773 0.55211958 -389.09247 0 335200 -389.09247 -389.09247 -0.89526607 -0.72443111 -1.934077 -0.027290121 -389.09247 0 335300 -389.09247 -389.09247 0.053092178 0.15666996 0.024613098 -0.022006522 -389.09247 0 335398 -389.09247 -389.09247 0.0027578768 0.0023268808 0.0030581077 0.0028886419 -389.09247 0 Loop time of 0.415691 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.090704039 -389.092473372 -389.092473372 Force two-norm initial, final = 0.473511 5.8356e-06 Force max component initial, final = 0.436821 3.63623e-06 Final line search alpha, max atom move = 1 3.63623e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32937 | 0.32937 | 0.32937 | 0.0 | 79.23 Neigh | 0.032584 | 0.032584 | 0.032584 | 0.0 | 7.84 Comm | 0.01402 | 0.01402 | 0.01402 | 0.0 | 3.37 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.13 Other | | 0.03912 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335398 -389.0475 -389.0475 60.72461 -86.006485 5.8022403 262.37807 -389.0475 0 335400 -389.04758 -389.04758 -10.249996 18.009959 1.449173 -50.209119 -389.04758 0 335500 -389.04835 -389.04835 -1.3220254 4.1351441 -1.1214672 -6.979753 -389.04835 0 335600 -389.04836 -389.04836 0.26448508 0.34368335 0.96822196 -0.51845006 -389.04836 0 335700 -389.04836 -389.04836 0.015683732 0.0066301606 0.023286962 0.017134074 -389.04836 0 335800 -389.04836 -389.04836 4.0972691e-05 -0.0029500873 0.0045394074 -0.001466402 -389.04836 0 335900 -389.04836 -389.04836 0.0014087553 0.00039457314 0.0015727966 0.0022588962 -389.04836 0 336000 -389.04836 -389.04836 -2.4277457e-06 -4.0972176e-05 5.2671358e-05 -1.898242e-05 -389.04836 0 336100 -389.04836 -389.04836 8.2511503e-08 8.647183e-08 8.6295751e-08 7.4766928e-08 -389.04836 0 336197 -389.04836 -389.04836 -2.5951179e-09 -4.1268874e-09 -7.4636259e-09 3.8051598e-09 -389.04836 0 Loop time of 0.6297 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047504151 -389.048355574 -389.048355574 Force two-norm initial, final = 0.3419 2.1978e-11 Force max component initial, final = 0.311947 8.8754e-12 Final line search alpha, max atom move = 1 8.8754e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5199 | 0.5199 | 0.5199 | 0.0 | 82.56 Neigh | 0.025881 | 0.025881 | 0.025881 | 0.0 | 4.11 Comm | 0.020413 | 0.020413 | 0.020413 | 0.0 | 3.24 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.13 Other | | 0.06252 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336197 -389.01483 -389.01483 104.06972 47.146177 7.0118061 258.05117 -389.01483 0 336200 -389.01489 -389.01489 78.52762 75.496 75.930685 84.156173 -389.01489 0 336300 -389.01556 -389.01556 1.2919098 3.1525325 -2.3444328 3.0676297 -389.01556 0 336400 -389.01557 -389.01557 -0.43709807 0.83745188 0.27755703 -2.4263031 -389.01557 0 336500 -389.01557 -389.01557 0.0075468774 -0.026271069 0.023694689 0.025217013 -389.01557 0 336600 -389.01557 -389.01557 -0.00012252347 1.1544623e-06 -3.8924016e-06 -0.00036483246 -389.01557 0 336682 -389.01557 -389.01557 2.4619443e-07 2.7002218e-05 -9.2421698e-05 6.6158064e-05 -389.01557 0 Loop time of 0.39831 on 1 procs for 485 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014829032 -389.015573183 -389.015573183 Force two-norm initial, final = 0.322997 1.45081e-07 Force max component initial, final = 0.306842 1.0993e-07 Final line search alpha, max atom move = 1 1.0993e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32014 | 0.32014 | 0.32014 | 0.0 | 80.38 Neigh | 0.024739 | 0.024739 | 0.024739 | 0.0 | 6.21 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 3.43 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.12 Other | | 0.03917 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336682 -388.99654 -388.99654 169.67058 222.71099 19.464235 266.83652 -388.99654 0 336700 -388.9971 -388.9971 7.1648452 -6.0051998 16.714495 10.785241 -388.9971 0 336800 -388.99729 -388.99729 0.014536318 -0.093002359 -0.086540201 0.22315151 -388.99729 0 336900 -388.99729 -388.99729 0.043139754 -0.1561657 -0.0075977193 0.29318268 -388.99729 0 337000 -388.99729 -388.99729 0.020264322 0.034666761 0.0033405989 0.022785608 -388.99729 0 337100 -388.99729 -388.99729 -0.0013621749 -0.0014858473 -0.001605188 -0.00099548963 -388.99729 0 337200 -388.99729 -388.99729 1.4168005e-07 -1.1993888e-06 -1.5593183e-07 1.7803608e-06 -388.99729 0 337300 -388.99729 -388.99729 4.1522003e-09 2.1658468e-08 1.5035268e-08 -2.4237135e-08 -388.99729 0 337308 -388.99729 -388.99729 4.8108413e-08 -1.982957e-07 2.572127e-08 3.1689967e-07 -388.99729 0 Loop time of 0.512722 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996543468 -388.997290926 -388.997290926 Force two-norm initial, final = 0.420206 4.50759e-10 Force max component initial, final = 0.317349 3.76907e-10 Final line search alpha, max atom move = 1 3.76907e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41667 | 0.41667 | 0.41667 | 0.0 | 81.27 Neigh | 0.026895 | 0.026895 | 0.026895 | 0.0 | 5.25 Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 3.34 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.15 Other | | 0.05111 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337308 -388.99237 -388.99237 59.025835 12.853816 8.5279417 155.69575 -388.99237 0 337400 -388.99253 -388.99253 -2.8702105 -5.019823 -1.8034024 -1.787406 -388.99253 0 337500 -388.99253 -388.99253 -0.43719886 -0.53218219 -0.40561576 -0.37379863 -388.99253 0 337600 -388.99253 -388.99253 -0.42719244 -0.33467055 -0.06452187 -0.88238491 -388.99253 0 337700 -388.99253 -388.99253 -0.2574467 -0.29951708 -0.3005181 -0.17230492 -388.99253 0 337800 -388.99253 -388.99253 -0.028073287 -0.021595413 -0.02815384 -0.034470609 -388.99253 0 337813 -388.99253 -388.99253 0.043186379 0.049959542 0.054680453 0.024919141 -388.99253 0 Loop time of 0.370816 on 1 procs for 505 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992369003 -388.992533675 -388.992533675 Force two-norm initial, final = 0.187372 0.000111299 Force max component initial, final = 0.185223 6.5062e-05 Final line search alpha, max atom move = 1 6.5062e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31121 | 0.31121 | 0.31121 | 0.0 | 83.93 Neigh | 0.010204 | 0.010204 | 0.010204 | 0.0 | 2.75 Comm | 0.011909 | 0.011909 | 0.011909 | 0.0 | 3.21 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.13 Other | | 0.03692 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14387 ave 14387 max 14387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14387 Ave neighs/atom = 124.026 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337813 -388.99943 -388.99943 -36.704408 -157.71391 -2.1443438 49.745031 -388.99943 0 337900 -388.99955 -388.99955 -0.034392764 0.044478489 -0.10632099 -0.041335795 -388.99955 0 338000 -388.99955 -388.99955 0.02766 0.031441403 0.029265061 0.022273535 -388.99955 0 338100 -388.99955 -388.99955 0.0012487939 -0.0039595793 -0.00059341147 0.0082993724 -388.99955 0 338200 -388.99955 -388.99955 9.7234382e-07 -1.4595896e-05 2.7309924e-05 -9.7969967e-06 -388.99955 0 338287 -388.99955 -388.99955 2.5518584e-08 4.6132189e-08 -3.9656139e-08 7.0079701e-08 -388.99955 0 Loop time of 0.383015 on 1 procs for 474 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999432333 -388.999545576 -388.999545576 Force two-norm initial, final = 0.200484 2.57806e-09 Force max component initial, final = 0.187646 6.26939e-10 Final line search alpha, max atom move = 1 6.26939e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32592 | 0.32592 | 0.32592 | 0.0 | 85.09 Neigh | 0.0039411 | 0.0039411 | 0.0039411 | 0.0 | 1.03 Comm | 0.012102 | 0.012102 | 0.012102 | 0.0 | 3.16 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.14 Other | | 0.04042 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338287 -389.02097 -389.02097 -39.279029 -83.047925 1.8338668 -36.62303 -389.02097 0 338300 -389.02119 -389.02119 -14.078351 -31.56225 2.772755 -13.445559 -389.02119 0 338400 -389.02119 -389.02119 -0.91641333 -1.1060449 -0.64027326 -1.0029219 -389.02119 0 338500 -389.02119 -389.02119 -0.49929058 -0.70997332 -0.32665358 -0.46124483 -389.02119 0 338600 -389.02119 -389.02119 -0.38152602 -0.48920834 -0.24216424 -0.41320547 -389.02119 0 338700 -389.02119 -389.02119 0.016257343 0.016749194 0.015217321 0.016805515 -389.02119 0 338800 -389.02119 -389.02119 -0.0002585801 -0.00012506375 -0.00036819391 -0.00028248263 -389.02119 0 338900 -389.02119 -389.02119 2.3528796e-05 2.8753396e-05 3.4142113e-05 7.6908797e-06 -389.02119 0 339000 -389.02119 -389.02119 -2.820171e-06 -2.7410708e-06 -5.548352e-06 -1.7109031e-07 -389.02119 0 339100 -389.02119 -389.02119 5.7708057e-09 -1.5634726e-07 -3.6754959e-08 2.1041464e-07 -389.02119 0 339149 -389.02119 -389.02119 2.5276286e-09 2.40852e-09 2.4418507e-09 2.732515e-09 -389.02119 0 Loop time of 0.641299 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020974181 -389.021193653 -389.021193653 Force two-norm initial, final = 0.122874 8.95265e-12 Force max component initial, final = 0.098805 3.25073e-12 Final line search alpha, max atom move = 1 3.25073e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55301 | 0.55301 | 0.55301 | 0.0 | 86.23 Neigh | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 0.23 Comm | 0.019472 | 0.019472 | 0.019472 | 0.0 | 3.04 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.14 Other | | 0.06634 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339149 -389.05325 -389.05325 -43.874339 50.92035 -9.9921357 -172.55123 -389.05325 0 339200 -389.0537 -389.0537 2.7260686 -1.2005073 -8.9024232 18.281136 -389.0537 0 339300 -389.05372 -389.05372 2.9903002 2.7190518 1.9898039 4.2620448 -389.05372 0 339400 -389.05372 -389.05372 0.00012148415 -0.057777556 0.065475466 -0.0073334574 -389.05372 0 339500 -389.05372 -389.05372 0.0032707623 0.0025619708 0.0028928029 0.0043575134 -389.05372 0 339600 -389.05372 -389.05372 0.00018962056 0.0020573708 -0.001186102 -0.00030240706 -389.05372 0 339700 -389.05372 -389.05372 9.0500903e-07 -7.6465674e-05 3.908426e-05 4.0096441e-05 -389.05372 0 339800 -389.05372 -389.05372 5.2479394e-09 3.307956e-09 1.5655537e-08 -3.2196749e-09 -389.05372 0 339868 -389.05372 -389.05372 6.7416149e-08 -1.6201871e-08 2.5043066e-07 -3.1980341e-08 -389.05372 0 Loop time of 0.560687 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053253631 -389.053718625 -389.053718625 Force two-norm initial, final = 0.226321 3.02009e-10 Force max component initial, final = 0.205278 2.97897e-10 Final line search alpha, max atom move = 1 2.97897e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4648 | 0.4648 | 0.4648 | 0.0 | 82.90 Neigh | 0.021124 | 0.021124 | 0.021124 | 0.0 | 3.77 Comm | 0.018093 | 0.018093 | 0.018093 | 0.0 | 3.23 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.13 Other | | 0.05579 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339868 -389.09483 -389.09483 -123.59121 -64.787631 -51.996632 -253.98937 -389.09483 0 339900 -389.0958 -389.0958 -7.5785609 -7.9122502 -7.4376061 -7.3858264 -389.0958 0 340000 -389.09586 -389.09586 0.30994511 0.6797372 -0.59504068 0.84513882 -389.09586 0 340100 -389.09586 -389.09586 0.30053542 0.65846025 -0.26593611 0.50908213 -389.09586 0 340200 -389.09586 -389.09586 0.10746048 -0.033649335 0.42544839 -0.069417615 -389.09586 0 340300 -389.09586 -389.09586 0.016046315 -0.024005421 0.027965577 0.044178788 -389.09586 0 340400 -389.09586 -389.09586 0.13444335 0.17555129 0.11501355 0.11276521 -389.09586 0 340500 -389.09586 -389.09586 0.025892422 0.044019074 0.033283038 0.00037515306 -389.09586 0 340600 -389.09586 -389.09586 0.00099463645 0.0030113047 -0.00034202159 0.00031462626 -389.09586 0 340700 -389.09586 -389.09586 -1.7473513e-05 -0.00095177641 -5.1789178e-05 0.00095114505 -389.09586 0 340800 -389.09586 -389.09586 -7.058513e-05 -7.2036512e-05 -6.0915802e-05 -7.8803076e-05 -389.09586 0 340900 -389.09586 -389.09586 -6.3845143e-08 -7.6917789e-08 -5.8055456e-08 -5.6562185e-08 -389.09586 0 341000 -389.09586 -389.09586 4.7371133e-09 1.2620666e-08 -2.3673932e-08 2.5264606e-08 -389.09586 0 341058 -389.09586 -389.09586 6.307861e-09 5.3844167e-09 5.9998761e-09 7.5392902e-09 -389.09586 0 Loop time of 0.880792 on 1 procs for 1190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.094832678 -389.095860906 -389.095860906 Force two-norm initial, final = 0.335521 1.81204e-11 Force max component initial, final = 0.302139 8.96849e-12 Final line search alpha, max atom move = 1 8.96849e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74683 | 0.74683 | 0.74683 | 0.0 | 84.79 Neigh | 0.017197 | 0.017197 | 0.017197 | 0.0 | 1.95 Comm | 0.027522 | 0.027522 | 0.027522 | 0.0 | 3.12 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.13 Other | | 0.08786 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341058 -389.14766 -389.14766 -155.76123 -92.688403 -71.723586 -302.87169 -389.14766 0 341100 -389.14913 -389.14913 -16.888651 -38.893962 -5.9680972 -5.8038949 -389.14913 0 341200 -389.1492 -389.1492 -0.62887342 -1.1394147 -0.17494528 -0.57226024 -389.1492 0 341300 -389.14921 -389.14921 -0.11272864 -0.06895177 -0.32128665 0.05205249 -389.14921 0 341400 -389.14921 -389.14921 0.22134358 0.43077602 -0.00059139801 0.23384613 -389.14921 0 341451 -389.14921 -389.14921 0.0032220826 0.016654775 0.0062182806 -0.013206808 -389.14921 0 Loop time of 0.308483 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14766346 -389.149206864 -389.149206864 Force two-norm initial, final = 0.408526 5.7331e-05 Force max component initial, final = 0.360219 1.98048e-05 Final line search alpha, max atom move = 1 1.98048e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24934 | 0.24934 | 0.24934 | 0.0 | 80.83 Neigh | 0.019002 | 0.019002 | 0.019002 | 0.0 | 6.16 Comm | 0.010125 | 0.010125 | 0.010125 | 0.0 | 3.28 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.12 Other | | 0.02955 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341451 -389.20724 -389.20724 -155.40299 -66.586426 -79.520158 -320.10238 -389.20724 0 341500 -389.20906 -389.20906 4.2056042 2.0991918 1.5081136 9.0095071 -389.20906 0 341600 -389.20911 -389.20911 0.35215471 0.96262829 -0.14994231 0.24377816 -389.20911 0 341700 -389.20911 -389.20911 0.0016450458 -0.05790212 0.12354716 -0.060709901 -389.20911 0 341800 -389.20911 -389.20911 0.0024363827 0.0049444679 -0.0021959035 0.0045605838 -389.20911 0 341894 -389.20911 -389.20911 0.0043416934 0.010073173 0.0010418902 0.0019100166 -389.20911 0 Loop time of 0.365409 on 1 procs for 443 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 = -389.207238128 -389.209108912 -389.209108912 Force two-norm initial, final = 0.426609 1.22912e-05 Force max component initial, final = 0.380626 1.1975e-05 Final line search alpha, max atom move = 1 1.1975e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29107 | 0.29107 | 0.29107 | 0.0 | 79.66 Neigh | 0.026881 | 0.026881 | 0.026881 | 0.0 | 7.36 Comm | 0.012045 | 0.012045 | 0.012045 | 0.0 | 3.30 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.12 Other | | 0.03489 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341894 -389.26933 -389.26933 -276.12395 -130.93365 -95.74036 -601.69785 -389.26933 0 341900 -389.27181 -389.27181 191.01199 150.28118 110.0881 312.66668 -389.27181 0 342000 -389.27358 -389.27358 -2.9563969 5.7866905 -14.100744 -0.55513703 -389.27358 0 342100 -389.2737 -389.2737 1.6296095 2.3896935 -0.61794698 3.1170818 -389.2737 0 342200 -389.2737 -389.2737 0.89538978 0.77116556 0.36752612 1.5474776 -389.2737 0 342300 -389.2737 -389.2737 -0.028541416 -0.053390467 0.11914123 -0.15137501 -389.2737 0 342400 -389.2737 -389.2737 0.0011972253 0.0014285407 0.0019962711 0.00016686416 -389.2737 0 342500 -389.2737 -389.2737 0.0010122031 0.001805601 0.00079340314 0.0004376052 -389.2737 0 342600 -389.2737 -389.2737 3.7441409e-05 6.6186919e-05 7.5617459e-06 3.8575563e-05 -389.2737 0 342700 -389.2737 -389.2737 4.9049622e-08 8.1112007e-08 1.0685739e-07 -4.0820529e-08 -389.2737 0 342800 -389.2737 -389.2737 -8.9852124e-09 -6.4155534e-09 -1.8760575e-08 -1.7795086e-09 -389.2737 0 342820 -389.2737 -389.2737 -1.344428e-08 4.6483053e-09 -2.7838904e-08 -1.7142242e-08 -389.2737 0 Loop time of 0.717662 on 1 procs for 926 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26932899 -389.273703219 -389.273703219 Force two-norm initial, final = 0.762627 3.96642e-11 Force max component initial, final = 0.715301 3.30747e-11 Final line search alpha, max atom move = 1 3.30747e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58678 | 0.58678 | 0.58678 | 0.0 | 81.76 Neigh | 0.036062 | 0.036062 | 0.036062 | 0.0 | 5.02 Comm | 0.023427 | 0.023427 | 0.023427 | 0.0 | 3.26 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.13 Other | | 0.07031 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342820 -389.3353 -389.3353 -230.33591 -91.162302 -85.340823 -514.50461 -389.3353 0 342900 -389.33856 -389.33856 0.057146185 2.6736716 -0.12392526 -2.3783078 -389.33856 0 343000 -389.33861 -389.33861 1.0853154 0.67920965 0.5600193 2.0167171 -389.33861 0 343100 -389.33861 -389.33861 -0.10649289 -0.12419369 -0.27254612 0.07726114 -389.33861 0 343200 -389.33861 -389.33861 -0.038175603 -0.2198303 -0.17013749 0.27544097 -389.33861 0 343300 -389.33861 -389.33861 -0.0034140484 0.0385764 -0.0091146884 -0.039703856 -389.33861 0 343400 -389.33861 -389.33861 0.013238847 0.015236541 0.011370262 0.013109739 -389.33861 0 343500 -389.33861 -389.33861 0.00029444894 0.00030899395 0.00028208468 0.00029226819 -389.33861 0 343600 -389.33861 -389.33861 -8.4638858e-08 1.6923289e-06 5.0111433e-07 -2.4473598e-06 -389.33861 0 343700 -389.33861 -389.33861 -5.0715488e-09 4.5975791e-09 -2.7718358e-08 7.9061322e-09 -389.33861 0 343706 -389.33861 -389.33861 -2.9510823e-09 -2.2744512e-09 -4.2535941e-09 -2.3252017e-09 -389.33861 0 Loop time of 0.663821 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335296202 -389.338611155 -389.338611155 Force two-norm initial, final = 0.652725 7.94868e-12 Force max component initial, final = 0.611349 5.05211e-12 Final line search alpha, max atom move = 1 5.05211e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55398 | 0.55398 | 0.55398 | 0.0 | 83.45 Neigh | 0.022711 | 0.022711 | 0.022711 | 0.0 | 3.42 Comm | 0.021273 | 0.021273 | 0.021273 | 0.0 | 3.20 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.14 Other | | 0.06477 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343706 -389.39059 -389.39059 -157.66596 -67.714126 -51.88795 -353.39581 -389.39059 0 343800 -389.3925 -389.3925 -5.4959104 -8.1077726 -6.6117985 -1.7681603 -389.3925 0 343900 -389.39251 -389.39251 -0.084520997 -0.33591442 -0.26406999 0.34642142 -389.39251 0 344000 -389.39251 -389.39251 0.41738968 0.17388509 0.8580392 0.22024475 -389.39251 0 344100 -389.39251 -389.39251 -0.37255724 -0.42148191 -0.35663653 -0.33955327 -389.39251 0 344163 -389.39251 -389.39251 0.016326736 0.01410829 0.015097509 0.019774407 -389.39251 0 Loop time of 0.365349 on 1 procs for 457 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 = -389.39058979 -389.392513133 -389.392513133 Force two-norm initial, final = 0.454472 4.32237e-05 Force max component initial, final = 0.419765 2.34904e-05 Final line search alpha, max atom move = 1 2.34904e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29457 | 0.29457 | 0.29457 | 0.0 | 80.63 Neigh | 0.022675 | 0.022675 | 0.022675 | 0.0 | 6.21 Comm | 0.012246 | 0.012246 | 0.012246 | 0.0 | 3.35 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.13 Other | | 0.03532 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344163 -389.42549 -389.42549 -65.999458 -51.64355 3.3693542 -149.72418 -389.42549 0 344200 -389.42615 -389.42615 47.479755 33.596284 66.153912 42.689068 -389.42615 0 344300 -389.42617 -389.42617 0.26468031 0.57789036 0.15507681 0.061073747 -389.42617 0 344400 -389.42617 -389.42617 0.23574602 0.24057243 0.21956101 0.24710463 -389.42617 0 344500 -389.42617 -389.42617 0.040319804 0.037098612 0.037209601 0.046651197 -389.42617 0 344600 -389.42617 -389.42617 -0.00012290049 0.00031116076 -7.0553053e-05 -0.00060930917 -389.42617 0 344700 -389.42617 -389.42617 0.022283597 0.025381787 0.021324632 0.020144373 -389.42617 0 344800 -389.42617 -389.42617 1.1099551e-05 3.9542883e-05 -1.7841746e-07 -6.0658114e-06 -389.42617 0 344839 -389.42617 -389.42617 -4.8516083e-05 -5.3126581e-06 -5.2550691e-05 -8.7684899e-05 -389.42617 0 Loop time of 0.508379 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 = -389.425490502 -389.426172324 -389.426172324 Force two-norm initial, final = 0.209355 1.24597e-07 Force max component initial, final = 0.1778 1.04132e-07 Final line search alpha, max atom move = 1 1.04132e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43013 | 0.43013 | 0.43013 | 0.0 | 84.61 Neigh | 0.010552 | 0.010552 | 0.010552 | 0.0 | 2.08 Comm | 0.015795 | 0.015795 | 0.015795 | 0.0 | 3.11 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.14 Other | | 0.05107 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344839 -389.43424 -389.43424 -14.77444 -35.567346 47.046956 -55.802929 -389.43424 0 344900 -389.43432 -389.43432 0.35575476 -0.28318707 0.84861309 0.50183825 -389.43432 0 345000 -389.43433 -389.43433 -0.32247017 -0.39853224 -0.30780116 -0.26107712 -389.43433 0 345100 -389.43433 -389.43433 0.0010618122 -0.00070580721 -0.0074436568 0.011334901 -389.43433 0 345200 -389.43433 -389.43433 0.00064853723 0.0021308249 -0.00091326083 0.00072804763 -389.43433 0 345298 -389.43433 -389.43433 -3.1366736e-07 1.7971503e-05 5.0052958e-06 -2.3917801e-05 -389.43433 0 Loop time of 0.356431 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434237825 -389.434325232 -389.434325232 Force two-norm initial, final = 0.100266 3.66832e-08 Force max component initial, final = 0.0662598 2.84011e-08 Final line search alpha, max atom move = 1 2.84011e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29866 | 0.29866 | 0.29866 | 0.0 | 83.79 Neigh | 0.010827 | 0.010827 | 0.010827 | 0.0 | 3.04 Comm | 0.011235 | 0.011235 | 0.011235 | 0.0 | 3.15 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.13 Other | | 0.03516 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345298 -389.41566 -389.41566 74.373748 60.438059 114.61281 48.070369 -389.41566 0 345300 -389.4157 -389.4157 -6.7132507 45.286107 -138.51953 73.093671 -389.4157 0 345400 -389.41613 -389.41613 0.027567743 0.025673464 0.050904356 0.00612541 -389.41613 0 345500 -389.41613 -389.41613 -0.0332691 -0.031012072 -0.033107202 -0.035688026 -389.41613 0 345600 -389.41613 -389.41613 -0.00011891266 0.00028188616 -0.00050437051 -0.00013425362 -389.41613 0 345700 -389.41613 -389.41613 -1.9383552e-06 -1.6706978e-06 -2.2211939e-06 -1.923174e-06 -389.41613 0 345713 -389.41613 -389.41613 -6.0337195e-07 -6.9209152e-07 -5.6151088e-07 -5.5651345e-07 -389.41613 0 Loop time of 0.301733 on 1 procs for 415 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415661421 -389.416127681 -389.416127681 Force two-norm initial, final = 0.186418 1.95161e-09 Force max component initial, final = 0.136083 8.21829e-10 Final line search alpha, max atom move = 1 8.21829e-10 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25644 | 0.25644 | 0.25644 | 0.0 | 84.99 Neigh | 0.0054457 | 0.0054457 | 0.0054457 | 0.0 | 1.80 Comm | 0.0094249 | 0.0094249 | 0.0094249 | 0.0 | 3.12 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.14 Other | | 0.02992 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345713 -389.3658 -389.3658 149.49146 89.348155 88.630824 270.49541 -389.3658 0 345800 -389.36774 -389.36774 -1.8218191 -2.0068894 -1.5718702 -1.8866978 -389.36774 0 345900 -389.36775 -389.36775 -0.51796963 -0.53122092 -0.40149635 -0.6211916 -389.36775 0 346000 -389.36775 -389.36775 0.0010291871 0.037464511 0.010866848 -0.045243798 -389.36775 0 346100 -389.36775 -389.36775 0.00094881916 -0.005001788 0.0003756199 0.0074726256 -389.36775 0 346200 -389.36775 -389.36775 0.00015716195 -0.0018972901 1.9096545e-05 0.0023496794 -389.36775 0 346209 -389.36775 -389.36775 -0.00029447121 -0.00024222944 -0.00040352597 -0.00023765823 -389.36775 0 Loop time of 0.383601 on 1 procs for 496 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365803138 -389.367745371 -389.367745371 Force two-norm initial, final = 0.395941 7.70213e-07 Force max component initial, final = 0.321197 4.79204e-07 Final line search alpha, max atom move = 1 4.79204e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32078 | 0.32078 | 0.32078 | 0.0 | 83.62 Neigh | 0.012505 | 0.012505 | 0.012505 | 0.0 | 3.26 Comm | 0.012161 | 0.012161 | 0.012161 | 0.0 | 3.17 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.12 Other | | 0.03758 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346209 -389.28734 -389.28734 261.85694 156.76877 118.73663 510.06543 -389.28734 0 346300 -389.29153 -389.29153 9.3282447 8.9811515 8.2199867 10.783596 -389.29153 0 346400 -389.29156 -389.29156 -0.42988492 -0.55340189 -0.55352857 -0.18272432 -389.29156 0 346500 -389.29156 -389.29156 -0.28809821 -0.26452056 -0.10584546 -0.49392861 -389.29156 0 346600 -389.29156 -389.29156 -0.049307219 0.011560087 -0.033875633 -0.12560611 -389.29156 0 346700 -389.29156 -389.29156 -0.010522735 -0.37570759 0.04775188 0.2963875 -389.29156 0 346743 -389.29156 -389.29156 0.00082882756 0.0014051272 0.0059651673 -0.0048838118 -389.29156 0 Loop time of 0.41759 on 1 procs for 534 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 = -389.287337454 -389.29155918 -389.29155918 Force two-norm initial, final = 0.697463 1.38833e-05 Force max component initial, final = 0.605781 7.08614e-06 Final line search alpha, max atom move = 1 7.08614e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32692 | 0.32692 | 0.32692 | 0.0 | 78.29 Neigh | 0.037943 | 0.037943 | 0.037943 | 0.0 | 9.09 Comm | 0.014229 | 0.014229 | 0.014229 | 0.0 | 3.41 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.12 Other | | 0.0379 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346743 -389.18807 -389.18807 297.66338 163.9435 67.186646 661.86 -389.18807 0 346800 -389.19402 -389.19402 -0.41050567 -2.2353806 2.1482927 -1.1444291 -389.19402 0 346900 -389.19412 -389.19412 0.090522853 -0.55639061 0.57681308 0.25114608 -389.19412 0 347000 -389.19412 -389.19412 -0.79047701 -0.69053491 -1.2048911 -0.47600506 -389.19412 0 347100 -389.19412 -389.19412 -0.042996444 -0.097179074 0.017489704 -0.049299961 -389.19412 0 347200 -389.19412 -389.19412 -4.9716094e-05 9.3274656e-05 -7.7168907e-05 -0.00016525403 -389.19412 0 347233 -389.19412 -389.19412 0.00020656533 -4.4763191e-05 7.4556116e-05 0.00058990305 -389.19412 0 Loop time of 0.396406 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 = energy tolerance Energy initial, next-to-last, final = -389.188072805 -389.194120217 -389.194120217 Force two-norm initial, final = 0.866738 7.23566e-07 Force max component initial, final = 0.786303 7.00734e-07 Final line search alpha, max atom move = 1 7.00734e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31747 | 0.31747 | 0.31747 | 0.0 | 80.09 Neigh | 0.026605 | 0.026605 | 0.026605 | 0.0 | 6.71 Comm | 0.013455 | 0.013455 | 0.013455 | 0.0 | 3.39 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.13 Other | | 0.03828 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 74 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347233 -389.0772 -389.0772 321.27724 124.95271 83.351341 755.52767 -389.0772 0 347300 -389.0845 -389.0845 -83.229268 -69.296723 -42.901551 -137.48953 -389.0845 0 347400 -389.08474 -389.08474 -2.3924856 -2.7114603 -2.6711752 -1.7948211 -389.08474 0 347500 -389.08474 -389.08474 0.32378769 0.3656995 0.31302409 0.29263949 -389.08474 0 347600 -389.08474 -389.08474 0.037285754 -0.064116968 -0.0079158839 0.18389012 -389.08474 0 347700 -389.08474 -389.08474 0.0087739353 -6.7395665e-05 -0.026130356 0.052519558 -389.08474 0 347800 -389.08474 -389.08474 0.00034400056 1.6399991e-05 -0.0006923946 0.0017079963 -389.08474 0 347900 -389.08474 -389.08474 -0.00042382348 0.0014553374 0.0033816001 -0.0061084079 -389.08474 0 348000 -389.08474 -389.08474 -2.4129211e-05 -2.5180759e-05 -2.4435078e-05 -2.2771795e-05 -389.08474 0 348019 -389.08474 -389.08474 -0.0001516403 -0.00014704901 -0.00016080639 -0.00014706551 -389.08474 0 Loop time of 0.629111 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.077201745 -389.084744343 -389.084744343 Force two-norm initial, final = 0.968323 3.12959e-07 Force max component initial, final = 0.897912 1.91204e-07 Final line search alpha, max atom move = 1 1.91204e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50133 | 0.50133 | 0.50133 | 0.0 | 79.69 Neigh | 0.045617 | 0.045617 | 0.045617 | 0.0 | 7.25 Comm | 0.021191 | 0.021191 | 0.021191 | 0.0 | 3.37 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.13 Other | | 0.06 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14403 ave 14403 max 14403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14403 Ave neighs/atom = 124.164 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348019 -388.96732 -388.96732 311.08939 120.22903 40.44912 772.59002 -388.96732 0 348100 -388.97516 -388.97516 16.139498 -10.206693 16.207632 42.417554 -388.97516 0 348200 -388.9753 -388.9753 1.3471862 1.3646518 1.1354802 1.5414267 -388.9753 0 348300 -388.97531 -388.97531 0.76679879 0.51111938 0.84700323 0.94227375 -388.97531 0 348400 -388.97531 -388.97531 -2.169765 -2.9030194 -2.3891265 -1.2171492 -388.97531 0 348500 -388.97531 -388.97531 0.024164141 0.023149905 0.02572495 0.023617568 -388.97531 0 348600 -388.97531 -388.97531 0.0011493627 0.00018745211 0.0013750748 0.0018855611 -388.97531 0 348700 -388.97531 -388.97531 2.4015956e-05 -0.00018431825 -3.0562978e-05 0.00028692909 -388.97531 0 348725 -388.97531 -388.97531 -8.8185126e-09 -3.907155e-07 8.0687508e-08 2.8357245e-07 -388.97531 0 Loop time of 0.54826 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 = -388.96732148 -388.975306643 -388.975306643 Force two-norm initial, final = 0.978821 1.00952e-08 Force max component initial, final = 0.918632 3.08767e-09 Final line search alpha, max atom move = 0.5 1.54383e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44364 | 0.44364 | 0.44364 | 0.0 | 80.92 Neigh | 0.032632 | 0.032632 | 0.032632 | 0.0 | 5.95 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 3.32 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.13 Other | | 0.05294 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348725 -388.86992 -388.86992 382.71356 252.31863 83.705897 812.11614 -388.86992 0 348800 -388.87931 -388.87931 80.959809 38.271928 109.90777 94.699732 -388.87931 0 348900 -388.8797 -388.8797 6.5772464 13.968609 2.7295175 3.0336125 -388.8797 0 349000 -388.87973 -388.87973 0.40671963 0.25149125 0.5914998 0.37716785 -388.87973 0 349100 -388.87973 -388.87973 0.056782229 0.14045337 -0.03082184 0.060715162 -388.87973 0 349200 -388.87973 -388.87973 0.20470105 -0.038773814 0.3735669 0.27931006 -388.87973 0 349300 -388.87973 -388.87973 0.076532001 -0.011689088 0.133871 0.10741409 -388.87973 0 349400 -388.87973 -388.87973 0.067216699 0.023232989 0.12008068 0.058336428 -388.87973 0 349500 -388.87973 -388.87973 0.078996929 0.041616472 0.10276847 0.092605845 -388.87973 0 349600 -388.87973 -388.87973 0.053348081 -0.10233441 0.18268429 0.07969436 -388.87973 0 349700 -388.87973 -388.87973 0.018760783 -0.023976093 0.0516737 0.028584743 -388.87973 0 349800 -388.87973 -388.87973 0.0085278384 0.013452248 0.007793936 0.0043373305 -388.87973 0 349900 -388.87973 -388.87973 0.00011414558 0.00030642403 0.00025250367 -0.00021649095 -388.87973 0 349974 -388.87973 -388.87973 3.1283987e-06 3.3594682e-06 3.1648767e-06 2.8608512e-06 -388.87973 0 Loop time of 0.957469 on 1 procs for 1249 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.869924457 -388.879727873 -388.879727873 Force two-norm initial, final = 1.0581 7.56649e-09 Force max component initial, final = 0.966203 4.00058e-09 Final line search alpha, max atom move = 1 4.00058e-09 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78824 | 0.78824 | 0.78824 | 0.0 | 82.33 Neigh | 0.044017 | 0.044017 | 0.044017 | 0.0 | 4.60 Comm | 0.030653 | 0.030653 | 0.030653 | 0.0 | 3.20 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.03 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.13 Other | | 0.09304 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 121 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349974 -388.79834 -388.79834 327.70514 206.77385 72.824945 703.51661 -388.79834 0 350000 -388.80458 -388.80458 -166.13279 -167.72895 -184.91657 -145.75286 -388.80458 0 350100 -388.80532 -388.80532 13.767742 -21.245679 45.81798 16.730924 -388.80532 0 350200 -388.80534 -388.80534 1.3481627 1.3193213 1.8783939 0.84677299 -388.80534 0 350300 -388.80534 -388.80534 0.86821872 0.047991257 1.958668 0.59799684 -388.80534 0 350400 -388.80534 -388.80534 -0.001270641 -0.024026917 0.011052971 0.0091620232 -388.80534 0 350500 -388.80534 -388.80534 -4.8592013e-05 0.0001364845 0.00038268661 -0.00066494714 -388.80534 0 350582 -388.80534 -388.80534 -0.00025670217 0.0024540456 0.00059441897 -0.0038185711 -388.80534 0 Loop time of 0.493653 on 1 procs for 608 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.798337785 -388.805337297 -388.805337297 Force two-norm initial, final = 0.910907 5.50441e-06 Force max component initial, final = 0.837783 4.54687e-06 Final line search alpha, max atom move = 1 4.54687e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40727 | 0.40727 | 0.40727 | 0.0 | 82.50 Neigh | 0.020341 | 0.020341 | 0.020341 | 0.0 | 4.12 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 3.22 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.13 Other | | 0.04938 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350582 -388.73995 -388.73995 225.7917 158.32764 42.492222 476.55524 -388.73995 0 350600 -388.74386 -388.74386 0.9351732 68.07638 -85.433787 20.162926 -388.74386 0 350700 -388.74447 -388.74447 7.8292151 -3.9367367 17.652896 9.7714856 -388.74447 0 350800 -388.7445 -388.7445 1.652996 1.8319364 3.6852415 -0.5581899 -388.7445 0 350900 -388.7445 -388.7445 0.70159277 1.1790341 0.092286702 0.83345746 -388.7445 0 351000 -388.7445 -388.7445 0.0078898604 0.010993444 0.0078316882 0.0048444486 -388.7445 0 351100 -388.7445 -388.7445 -0.053364877 -0.049499539 -0.07279786 -0.037797232 -388.7445 0 351195 -388.7445 -388.7445 -0.0011441696 -0.0012340385 -0.0016055016 -0.00059296868 -388.7445 0 Loop time of 0.495963 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739950072 -388.74449875 -388.74449875 Force two-norm initial, final = 0.630523 2.84224e-06 Force max component initial, final = 0.567885 1.91447e-06 Final line search alpha, max atom move = 1 1.91447e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39884 | 0.39884 | 0.39884 | 0.0 | 80.42 Neigh | 0.030269 | 0.030269 | 0.030269 | 0.0 | 6.10 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 3.33 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.13 Other | | 0.04957 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351195 -388.69416 -388.69416 205.76801 184.91916 46.992916 385.39194 -388.69416 0 351200 -388.69615 -388.69615 56.737557 34.995744 -161.92433 297.14126 -388.69615 0 351300 -388.69795 -388.69795 4.0840836 -3.8647209 10.187732 5.92924 -388.69795 0 351400 -388.69799 -388.69799 0.59594962 0.43627073 0.83096068 0.52061744 -388.69799 0 351500 -388.69799 -388.69799 -0.24939108 0.39563055 -0.85021375 -0.29359004 -388.69799 0 351600 -388.69799 -388.69799 -0.78151733 -0.48848234 -1.2510776 -0.60499206 -388.69799 0 351700 -388.69799 -388.69799 -0.15959732 -0.0039620864 -0.25733873 -0.21749115 -388.69799 0 351800 -388.69799 -388.69799 -0.067486661 -0.14880872 -0.022430832 -0.03122043 -388.69799 0 351900 -388.69799 -388.69799 -0.0276781 -0.054019863 -0.00015740169 -0.028857036 -388.69799 0 351938 -388.69799 -388.69799 -0.0022470123 -0.00034172575 -0.0041432014 -0.0022561096 -388.69799 0 Loop time of 0.551091 on 1 procs for 743 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.694162843 -388.697994933 -388.697994933 Force two-norm initial, final = 0.53686 9.38282e-06 Force max component initial, final = 0.459496 4.9435e-06 Final line search alpha, max atom move = 1 4.9435e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46091 | 0.46091 | 0.46091 | 0.0 | 83.64 Neigh | 0.016892 | 0.016892 | 0.016892 | 0.0 | 3.07 Comm | 0.017497 | 0.017497 | 0.017497 | 0.0 | 3.17 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.13 Other | | 0.05491 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351938 -388.66464 -388.66464 211.1458 294.19459 43.61801 295.62479 -388.66464 0 352000 -388.66766 -388.66766 4.0464799 4.1034039 -8.0619279 16.097964 -388.66766 0 352100 -388.66789 -388.66789 -0.70238276 -0.86555875 -3.1975724 1.9559829 -388.66789 0 352200 -388.66791 -388.66791 0.12708479 -0.032259889 0.28784543 0.12566882 -388.66791 0 352300 -388.66791 -388.66791 -0.089960241 0.04690273 0.036768079 -0.35355153 -388.66791 0 352400 -388.66791 -388.66791 0.0089072447 -0.0016117497 0.066540923 -0.038207439 -388.66791 0 352500 -388.66791 -388.66791 0.061455757 0.22037187 0.0931826 -0.1291872 -388.66791 0 352600 -388.66791 -388.66791 0.0065496208 0.0017903489 -0.0046822765 0.02254079 -388.66791 0 352700 -388.66791 -388.66791 0.0013247139 -0.0011087766 0.037602585 -0.032519666 -388.66791 0 352800 -388.66791 -388.66791 4.3596057e-05 1.275276e-05 -3.7767043e-05 0.00015580245 -388.66791 0 352900 -388.66791 -388.66791 3.8216755e-06 4.0002594e-06 3.2064501e-06 4.2583169e-06 -388.66791 0 352989 -388.66791 -388.66791 -2.6262436e-09 2.3032729e-11 -1.047242e-08 2.570656e-09 -388.66791 0 Loop time of 0.79725 on 1 procs for 1051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.664642613 -388.667909903 -388.667909903 Force two-norm initial, final = 0.515716 4.96416e-11 Force max component initial, final = 0.35267 1.25045e-11 Final line search alpha, max atom move = 1 1.25045e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65173 | 0.65173 | 0.65173 | 0.0 | 81.75 Neigh | 0.040389 | 0.040389 | 0.040389 | 0.0 | 5.07 Comm | 0.026043 | 0.026043 | 0.026043 | 0.0 | 3.27 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.03 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.13 Other | | 0.07785 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 115 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352989 -388.65273 -388.65273 198.83195 340.5208 37.21318 218.76187 -388.65273 0 353000 -388.65387 -388.65387 -151.63756 -216.31033 -90.413063 -148.1893 -388.65387 0 353100 -388.6548 -388.6548 -11.095626 -15.417918 0.58580766 -18.454767 -388.6548 0 353200 -388.65482 -388.65482 0.19455431 0.90908778 0.70444596 -1.0298708 -388.65482 0 353300 -388.65482 -388.65482 0.22620653 0.26016401 0.16181303 0.25664256 -388.65482 0 353400 -388.65482 -388.65482 -0.033554898 -0.057114896 0.025357205 -0.068907002 -388.65482 0 353500 -388.65482 -388.65482 7.5141721e-05 7.4604825e-05 6.4550384e-05 8.6269953e-05 -388.65482 0 353582 -388.65482 -388.65482 -4.1281032e-07 2.1504205e-05 2.9852727e-06 -2.5727909e-05 -388.65482 0 Loop time of 0.478799 on 1 procs for 593 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652730318 -388.654816775 -388.654816775 Force two-norm initial, final = 0.493267 4.05844e-08 Force max component initial, final = 0.406497 3.07144e-08 Final line search alpha, max atom move = 1 3.07144e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38823 | 0.38823 | 0.38823 | 0.0 | 81.08 Neigh | 0.025518 | 0.025518 | 0.025518 | 0.0 | 5.33 Comm | 0.01601 | 0.01601 | 0.01601 | 0.0 | 3.34 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.13 Other | | 0.04827 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353582 -388.65 -388.65 71.990335 56.249795 16.712911 143.0083 -388.65 0 353600 -388.65033 -388.65033 -4.295481 -14.109823 -11.583973 12.807353 -388.65033 0 353700 -388.65048 -388.65048 0.51877061 -2.1610633 0.64101856 3.0763566 -388.65048 0 353800 -388.65049 -388.65049 -0.26709922 0.11764183 -0.55706946 -0.36187004 -388.65049 0 353900 -388.65049 -388.65049 -0.026528813 0.00044989097 -0.056665138 -0.023371192 -388.65049 0 354000 -388.65049 -388.65049 -0.00023118474 -0.010785684 -0.0095765506 0.019668681 -388.65049 0 354100 -388.65049 -388.65049 0.0015965273 0.0015890172 0.0016685581 0.0015320067 -388.65049 0 354125 -388.65049 -388.65049 4.9151762e-05 0.00017068811 3.0684118e-05 -5.3916943e-05 -388.65049 0 Loop time of 0.447473 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.650000316 -388.650488495 -388.650488495 Force two-norm initial, final = 0.187636 5.20936e-07 Force max component initial, final = 0.170808 2.03916e-07 Final line search alpha, max atom move = 1 2.03916e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36091 | 0.36091 | 0.36091 | 0.0 | 80.66 Neigh | 0.025213 | 0.025213 | 0.025213 | 0.0 | 5.63 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 3.34 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.14 Other | | 0.04566 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354125 -388.65119 -388.65119 -6.4323975 -26.012522 -26.962339 33.677668 -388.65119 0 354200 -388.65121 -388.65121 0.84290751 0.61814246 1.8288962 0.081683861 -388.65121 0 354300 -388.65121 -388.65121 0.093223302 0.1993264 0.032025119 0.048318391 -388.65121 0 354400 -388.65121 -388.65121 0.00027766307 0.034291703 -0.021846573 -0.011612141 -388.65121 0 354500 -388.65121 -388.65121 0.001684917 0.0017027102 0.0020754852 0.0012765557 -388.65121 0 354600 -388.65121 -388.65121 -3.4643106e-05 -9.4282695e-05 -6.0939114e-06 -3.5527115e-06 -388.65121 0 354645 -388.65121 -388.65121 4.523785e-06 7.3222313e-06 -1.0772834e-05 1.7021958e-05 -388.65121 0 Loop time of 0.372994 on 1 procs for 520 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651187478 -388.651206123 -388.651206123 Force two-norm initial, final = 0.0618743 2.96781e-08 Force max component initial, final = 0.0402339 2.03344e-08 Final line search alpha, max atom move = 1 2.03344e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31891 | 0.31891 | 0.31891 | 0.0 | 85.50 Neigh | 0.0031853 | 0.0031853 | 0.0031853 | 0.0 | 0.85 Comm | 0.01175 | 0.01175 | 0.01175 | 0.0 | 3.15 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.14 Other | | 0.03854 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 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 : 354645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354645 -388.65711 -388.65711 -142.81078 -194.64789 -60.701251 -173.08319 -388.65711 0 354700 -388.65898 -388.65898 81.218302 48.308318 73.766173 121.58041 -388.65898 0 354800 -388.65941 -388.65941 -1.56525 -3.0707911 -0.30874883 -1.3162101 -388.65941 0 354900 -388.65947 -388.65947 -1.868554 -1.7822558 -1.8659937 -1.9574126 -388.65947 0 355000 -388.65947 -388.65947 -0.28566069 -0.24671314 -0.85370003 0.24343109 -388.65947 0 355100 -388.65947 -388.65947 -0.031241182 0.11912699 -0.13213782 -0.080712723 -388.65947 0 355200 -388.65947 -388.65947 -0.031776944 -0.07724115 0.016665008 -0.034754689 -388.65947 0 355300 -388.65947 -388.65947 -0.0091435327 -0.050609023 0.0061774372 0.017000987 -388.65947 0 355400 -388.65947 -388.65947 -0.005494576 -0.0073155387 -0.0045295726 -0.0046386168 -388.65947 0 355500 -388.65947 -388.65947 -5.6785087e-08 -6.2330652e-07 -1.6316401e-07 6.1611528e-07 -388.65947 0 355600 -388.65947 -388.65947 -5.3487325e-09 1.7997643e-08 -4.0767747e-08 6.7239061e-09 -388.65947 0 355700 -388.65947 -388.65947 8.0966528e-09 8.8298235e-09 7.4149534e-09 8.0451816e-09 -388.65947 0 355712 -388.65947 -388.65947 1.8986499e-09 -7.9783461e-09 4.2401256e-09 9.4341702e-09 -388.65947 0 Loop time of 0.777605 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657106488 -388.659469343 -388.659469343 Force two-norm initial, final = 0.326441 2.23441e-11 Force max component initial, final = 0.23254 1.12723e-11 Final line search alpha, max atom move = 1 1.12723e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63813 | 0.63813 | 0.63813 | 0.0 | 82.06 Neigh | 0.037371 | 0.037371 | 0.037371 | 0.0 | 4.81 Comm | 0.025403 | 0.025403 | 0.025403 | 0.0 | 3.27 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.14 Other | | 0.07546 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14249 ave 14249 max 14249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14249 Ave neighs/atom = 122.836 Neighbor list builds = 109 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355712 -388.68231 -388.68231 -226.88761 -322.8904 -65.104396 -292.66803 -388.68231 0 355800 -388.68622 -388.68622 5.079092 3.9645117 -2.7371701 14.009934 -388.68622 0 355900 -388.68633 -388.68633 -1.013155 -2.6975743 -1.8970075 1.555117 -388.68633 0 356000 -388.68634 -388.68634 -0.02867567 0.099766787 -0.14393184 -0.041861957 -388.68634 0 356100 -388.68634 -388.68634 -0.14083218 0.035680289 -0.32888374 -0.1292931 -388.68634 0 356200 -388.68634 -388.68634 0.0010836678 -0.0026005749 0.02423213 -0.018380552 -388.68634 0 356279 -388.68634 -388.68634 -0.00026267701 -0.00027123548 -0.00028829557 -0.00022849998 -388.68634 0 Loop time of 0.456376 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682309477 -388.686339929 -388.686339929 Force two-norm initial, final = 0.538276 7.61192e-07 Force max component initial, final = 0.385444 3.43787e-07 Final line search alpha, max atom move = 1 3.43787e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35248 | 0.35248 | 0.35248 | 0.0 | 77.23 Neigh | 0.044252 | 0.044252 | 0.044252 | 0.0 | 9.70 Comm | 0.016015 | 0.016015 | 0.016015 | 0.0 | 3.51 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.13 Other | | 0.04296 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356279 -388.72731 -388.72731 -198.40761 -195.80093 -61.760931 -337.66098 -388.72731 0 356300 -388.73034 -388.73034 -234.01145 -154.10762 -229.35528 -318.57145 -388.73034 0 356400 -388.73116 -388.73116 -1.1592615 -2.274223 -1.846456 0.64289454 -388.73116 0 356500 -388.73119 -388.73119 -1.3969069 -2.1643567 -0.23054705 -1.795817 -388.73119 0 356600 -388.73119 -388.73119 1.1805059 1.4014258 1.0724798 1.0676122 -388.73119 0 356700 -388.73119 -388.73119 0.43662708 0.36901006 0.67432006 0.26655113 -388.73119 0 356800 -388.73119 -388.73119 0.0078441212 0.068948566 -0.16037191 0.11495571 -388.73119 0 356900 -388.73119 -388.73119 0.12232495 0.061927895 0.32590455 -0.020857599 -388.73119 0 357000 -388.73119 -388.73119 0.1214712 0.073992556 0.14953729 0.14088376 -388.73119 0 357100 -388.73119 -388.73119 -1.2055547e-05 -1.9127377e-05 -0.00013803278 0.00012099352 -388.73119 0 357200 -388.73119 -388.73119 -1.1988813e-05 -1.3021125e-05 -2.1297705e-05 -1.6476079e-06 -388.73119 0 357300 -388.73119 -388.73119 -9.1605414e-08 5.0311853e-07 -3.8332022e-07 -3.9461455e-07 -388.73119 0 357338 -388.73119 -388.73119 -4.4164562e-08 -5.1904956e-08 -4.7629452e-08 -3.2959278e-08 -388.73119 0 Loop time of 0.843707 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.727314067 -388.73118724 -388.73118724 Force two-norm initial, final = 0.491736 1.10775e-10 Force max component initial, final = 0.402762 6.18814e-11 Final line search alpha, max atom move = 1 6.18814e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69582 | 0.69582 | 0.69582 | 0.0 | 82.47 Neigh | 0.034163 | 0.034163 | 0.034163 | 0.0 | 4.05 Comm | 0.027388 | 0.027388 | 0.027388 | 0.0 | 3.25 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.03 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.13 Other | | 0.08499 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357338 -388.78694 -388.78694 -192.17984 -134.31287 -53.465169 -388.76149 -388.78694 0 357400 -388.79082 -388.79082 7.3413905 14.805927 0.74983746 6.4684068 -388.79082 0 357500 -388.79102 -388.79102 3.3742255 0.44797739 2.5435601 7.1311389 -388.79102 0 357600 -388.79102 -388.79102 1.3827476 3.8895839 -0.57695406 0.83561295 -388.79102 0 357700 -388.79102 -388.79102 -2.7396787 -4.0508686 -6.8394112 2.6712438 -388.79102 0 357800 -388.79103 -388.79103 0.06122718 0.34947943 -0.053664543 -0.11213335 -388.79103 0 357900 -388.79103 -388.79103 0.041976921 -0.17375892 0.093266474 0.20642321 -388.79103 0 358000 -388.79103 -388.79103 0.0166379 0.032927616 0.14225516 -0.12526908 -388.79103 0 358100 -388.79103 -388.79103 0.17475255 0.13153354 0.34672086 0.046003259 -388.79103 0 358200 -388.79103 -388.79103 0.18517675 0.20095414 0.16128177 0.19329435 -388.79103 0 358300 -388.79103 -388.79103 0.075827623 0.084269882 0.031251309 0.11196168 -388.79103 0 358314 -388.79103 -388.79103 -0.043673547 -0.051965516 -0.025745154 -0.05330997 -388.79103 0 Loop time of 0.740026 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.786936197 -388.791025777 -388.791025777 Force two-norm initial, final = 0.521599 0.00010145 Force max component initial, final = 0.463448 6.35564e-05 Final line search alpha, max atom move = 1 6.35564e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61727 | 0.61727 | 0.61727 | 0.0 | 83.41 Neigh | 0.023901 | 0.023901 | 0.023901 | 0.0 | 3.23 Comm | 0.023569 | 0.023569 | 0.023569 | 0.0 | 3.18 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.13 Other | | 0.07413 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358314 -388.85946 -388.85946 -207.55505 -127.90621 -44.179072 -450.57987 -388.85946 0 358400 -388.86412 -388.86412 -103.29349 -130.68693 -99.060767 -80.132765 -388.86412 0 358500 -388.86423 -388.86423 6.9321393 6.5742186 -4.585652 18.807851 -388.86423 0 358600 -388.86423 -388.86423 -1.5546812 -1.9797147 -1.5105471 -1.173782 -388.86423 0 358700 -388.86423 -388.86423 -0.048920094 0.023186653 -0.063194327 -0.10675261 -388.86423 0 358800 -388.86423 -388.86423 -0.043084612 -0.068888008 -0.04794882 -0.012417007 -388.86423 0 358900 -388.86423 -388.86423 0.017245664 0.0077846863 0.026689927 0.017262378 -388.86423 0 359000 -388.86423 -388.86423 -0.050706349 -0.028999329 -0.05090048 -0.072219238 -388.86423 0 359100 -388.86423 -388.86423 0.0020456353 0.0016223115 0.0025932872 0.0019213071 -388.86423 0 359200 -388.86423 -388.86423 -0.0032476602 -0.0024734534 -0.0046301062 -0.002639421 -388.86423 0 359300 -388.86423 -388.86423 -3.3511652e-05 -5.6187455e-05 3.0012637e-06 -4.7348765e-05 -388.86423 0 359400 -388.86423 -388.86423 9.5587945e-08 -6.9157449e-07 -8.9619112e-07 1.8745294e-06 -388.86423 0 359500 -388.86423 -388.86423 3.1721696e-08 9.1438583e-08 -2.869854e-07 2.907119e-07 -388.86423 0 359577 -388.86423 -388.86423 2.0333403e-08 3.2503668e-08 8.1242842e-09 2.0372255e-08 -388.86423 0 Loop time of 0.941604 on 1 procs for 1263 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859464276 -388.864233078 -388.864233078 Force two-norm initial, final = 0.593259 4.91669e-11 Force max component initial, final = 0.536874 3.87107e-11 Final line search alpha, max atom move = 1 3.87107e-11 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7826 | 0.7826 | 0.7826 | 0.0 | 83.11 Neigh | 0.034578 | 0.034578 | 0.034578 | 0.0 | 3.67 Comm | 0.030373 | 0.030373 | 0.030373 | 0.0 | 3.23 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.03 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.13 Other | | 0.09256 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 99 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359577 -388.94615 -388.94615 -306.93345 -297.43886 -76.77783 -546.58367 -388.94615 0 359600 -388.9517 -388.9517 25.312593 36.720175 36.304611 2.9129928 -388.9517 0 359700 -388.9524 -388.9524 17.072585 13.139533 14.071582 24.006639 -388.9524 0 359800 -388.95243 -388.95243 0.79287384 -1.2040403 3.2954952 0.28716664 -388.95243 0 359900 -388.95243 -388.95243 -0.67626373 -0.062746851 -1.2913675 -0.67467684 -388.95243 0 360000 -388.95243 -388.95243 -0.28155164 -0.23101868 -0.38461919 -0.22901704 -388.95243 0 360100 -388.95243 -388.95243 -0.01191283 -0.0095089013 -0.013312945 -0.012916645 -388.95243 0 360200 -388.95243 -388.95243 -0.0018322399 0.00033110461 -0.00065506195 -0.0051727623 -388.95243 0 360300 -388.95243 -388.95243 -0.0013993669 -3.0284998e-05 -0.00083180608 -0.0033360095 -388.95243 0 360400 -388.95243 -388.95243 -9.2819646e-07 1.1361028e-06 -2.9559695e-06 -9.6472275e-07 -388.95243 0 360487 -388.95243 -388.95243 2.6643302e-09 4.7066847e-09 1.1885395e-09 2.0977663e-09 -388.95243 0 Loop time of 0.729355 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.94614669 -388.952430334 -388.952430334 Force two-norm initial, final = 0.783036 1.32741e-11 Force max component initial, final = 0.650947 5.60308e-12 Final line search alpha, max atom move = 1 5.60308e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58822 | 0.58822 | 0.58822 | 0.0 | 80.65 Neigh | 0.043089 | 0.043089 | 0.043089 | 0.0 | 5.91 Comm | 0.024619 | 0.024619 | 0.024619 | 0.0 | 3.38 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.13 Other | | 0.07232 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 125 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360487 -389.04805 -389.04805 -390.42196 -260.06649 -81.017029 -830.18238 -389.04805 0 360500 -389.05566 -389.05566 48.195191 50.667458 48.206477 45.711638 -389.05566 0 360600 -389.05825 -389.05825 19.451387 4.4716791 33.47311 20.409372 -389.05825 0 360700 -389.05838 -389.05838 -17.122096 -15.98398 -16.450988 -18.931319 -389.05838 0 360800 -389.05838 -389.05838 0.26534205 0.23888596 0.74536981 -0.18822961 -389.05838 0 360900 -389.05838 -389.05838 -0.41588345 -0.93493856 -0.079178842 -0.23353295 -389.05838 0 361000 -389.05838 -389.05838 -0.82366869 0.12567868 -1.6694979 -0.92718683 -389.05838 0 361100 -389.05838 -389.05838 -0.13254959 -0.18292201 -0.096612435 -0.11811433 -389.05838 0 361200 -389.05838 -389.05838 0.01223607 -0.0030759639 0.015761877 0.024022297 -389.05838 0 361300 -389.05838 -389.05838 -0.0049069841 0.0073168898 -0.0046281398 -0.017409702 -389.05838 0 361350 -389.05838 -389.05838 -0.034966987 -0.021251072 -0.055250097 -0.028399792 -389.05838 0 Loop time of 0.673351 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048051472 -389.058381883 -389.058381883 Force two-norm initial, final = 1.07423 8.18899e-05 Force max component initial, final = 0.988096 6.56901e-05 Final line search alpha, max atom move = 1 6.56901e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54285 | 0.54285 | 0.54285 | 0.0 | 80.62 Neigh | 0.040468 | 0.040468 | 0.040468 | 0.0 | 6.01 Comm | 0.023004 | 0.023004 | 0.023004 | 0.0 | 3.42 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.13 Other | | 0.06599 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361350 -389.16549 -389.16549 -364.27557 -180.36204 -110.90629 -801.55837 -389.16549 0 361400 -389.1738 -389.1738 -47.728065 -18.012503 -90.223614 -34.948077 -389.1738 0 361500 -389.17426 -389.17426 16.500124 6.501412 32.453633 10.545326 -389.17426 0 361600 -389.17427 -389.17427 -0.79040342 -0.70256394 -1.1077966 -0.56084975 -389.17427 0 361700 -389.17427 -389.17427 -0.49259262 -0.63228089 -0.58774128 -0.2577557 -389.17427 0 361800 -389.17427 -389.17427 0.013908394 0.016597794 0.030940721 -0.0058133323 -389.17427 0 361900 -389.17427 -389.17427 4.4684134e-05 -0.00038050604 0.00094494367 -0.00043038524 -389.17427 0 362000 -389.17427 -389.17427 3.0756885e-06 -5.3149907e-06 -1.0377695e-06 1.5579826e-05 -389.17427 0 362054 -389.17427 -389.17427 -3.0971936e-07 1.3914928e-05 1.9291429e-06 -1.6773229e-05 -389.17427 0 Loop time of 0.554758 on 1 procs for 704 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.165490983 -389.174274454 -389.174274454 Force two-norm initial, final = 1.02695 2.6142e-08 Force max component initial, final = 0.95326 1.99522e-08 Final line search alpha, max atom move = 1 1.99522e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45152 | 0.45152 | 0.45152 | 0.0 | 81.39 Neigh | 0.027726 | 0.027726 | 0.027726 | 0.0 | 5.00 Comm | 0.01856 | 0.01856 | 0.01856 | 0.0 | 3.35 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.13 Other | | 0.05609 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362054 -389.27833 -389.27833 -305.35348 -143.87951 -82.645715 -689.53521 -389.27833 0 362100 -389.28491 -389.28491 -2.2563054 -4.7721495 -12.461626 10.464859 -389.28491 0 362200 -389.28515 -389.28515 -3.9691575 2.5999699 1.6921154 -16.199558 -389.28515 0 362300 -389.28516 -389.28516 1.8235295 3.4221864 0.43799199 1.6104101 -389.28516 0 362400 -389.28516 -389.28516 -0.77934792 -0.66723852 -0.93707454 -0.73373069 -389.28516 0 362500 -389.28516 -389.28516 -0.00017210733 0.0013725214 -0.0052062609 0.0033174175 -389.28516 0 362512 -389.28516 -389.28516 -3.3917148e-05 0.00017702444 -0.00084351044 0.00056473456 -389.28516 0 Loop time of 0.381959 on 1 procs for 458 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 = -389.278329422 -389.285158709 -389.285158709 Force two-norm initial, final = 0.88741 1.72561e-06 Force max component initial, final = 0.819551 1.00206e-06 Final line search alpha, max atom move = 1 1.00206e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30003 | 0.30003 | 0.30003 | 0.0 | 78.55 Neigh | 0.031058 | 0.031058 | 0.031058 | 0.0 | 8.13 Comm | 0.013197 | 0.013197 | 0.013197 | 0.0 | 3.46 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.13 Other | | 0.03703 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362512 -389.37476 -389.37476 -244.55773 -99.781741 -106.27543 -527.61601 -389.37476 0 362600 -389.37953 -389.37953 5.6991159 19.899657 -1.544333 -1.2579765 -389.37953 0 362700 -389.37955 -389.37955 0.58807205 0.73650042 0.77167311 0.25604262 -389.37955 0 362800 -389.37955 -389.37955 0.055367523 0.056519604 0.10133393 0.0082490308 -389.37955 0 362900 -389.37955 -389.37955 0.015529552 0.017162227 0.019117575 0.010308855 -389.37955 0 362965 -389.37955 -389.37955 0.0028427702 0.0019884149 0.005081543 0.0014583528 -389.37955 0 Loop time of 0.360667 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374762857 -389.379551746 -389.379551746 Force two-norm initial, final = 0.692907 8.43236e-06 Force max component initial, final = 0.626832 6.03519e-06 Final line search alpha, max atom move = 1 6.03519e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28538 | 0.28538 | 0.28538 | 0.0 | 79.13 Neigh | 0.027928 | 0.027928 | 0.027928 | 0.0 | 7.74 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 3.43 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.12 Other | | 0.03446 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362965 -389.44768 -389.44768 -157.69649 -27.381424 -100.72134 -344.98669 -389.44768 0 363000 -389.45021 -389.45021 38.784259 98.06823 18.254504 0.030044154 -389.45021 0 363100 -389.45035 -389.45035 -0.16295191 0.67626396 -1.4519935 0.28687375 -389.45035 0 363200 -389.45035 -389.45035 0.27482496 0.13274401 0.57740663 0.11432426 -389.45035 0 363300 -389.45035 -389.45035 -0.23603649 -0.4587396 -0.1418884 -0.10748148 -389.45035 0 363400 -389.45035 -389.45035 0.018552587 0.023733731 0.019249191 0.012674841 -389.45035 0 363500 -389.45035 -389.45035 0.0048318042 -0.0029262855 0.00576838 0.011653318 -389.45035 0 363600 -389.45035 -389.45035 2.4210516e-05 6.8083359e-05 3.3878048e-05 -2.9329858e-05 -389.45035 0 363700 -389.45035 -389.45035 2.7939997e-08 1.4376615e-06 3.4785689e-06 -4.8324104e-06 -389.45035 0 363800 -389.45035 -389.45035 9.4019445e-09 -1.1679859e-08 7.6471114e-08 -3.6585421e-08 -389.45035 0 363900 -389.45035 -389.45035 -3.1351441e-08 -5.4699966e-08 -2.802597e-08 -1.1328387e-08 -389.45035 0 363937 -389.45035 -389.45035 -4.3846346e-09 3.7311258e-09 -1.5749784e-08 -1.1352453e-09 -389.45035 0 Loop time of 0.743013 on 1 procs for 972 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 = -389.447683896 -389.450345784 -389.450345784 Force two-norm initial, final = 0.464629 1.94927e-11 Force max component initial, final = 0.409711 1.87014e-11 Final line search alpha, max atom move = 1 1.87014e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62096 | 0.62096 | 0.62096 | 0.0 | 83.57 Neigh | 0.021583 | 0.021583 | 0.021583 | 0.0 | 2.90 Comm | 0.023771 | 0.023771 | 0.023771 | 0.0 | 3.20 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.14 Other | | 0.07551 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363937 -389.49194 -389.49194 -131.43558 -31.960038 -145.97665 -216.37007 -389.49194 0 364000 -389.49302 -389.49302 -1.3160363 -2.1452469 -0.91139898 -0.89146301 -389.49302 0 364100 -389.49303 -389.49303 -2.7401935 -1.815349 -1.3849126 -5.0203187 -389.49303 0 364200 -389.49303 -389.49303 1.7830237 1.5519856 1.8173928 1.9796927 -389.49303 0 364300 -389.49303 -389.49303 0.39574755 0.32796231 0.47665016 0.38263017 -389.49303 0 364400 -389.49303 -389.49303 0.075399855 0.044952556 0.020875123 0.16037189 -389.49303 0 364461 -389.49303 -389.49303 -0.0018386173 0.021665372 -0.033177636 0.0059964119 -389.49303 0 Loop time of 0.40502 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.491937499 -389.493031952 -389.493031952 Force two-norm initial, final = 0.33335 5.06969e-05 Force max component initial, final = 0.256899 3.93915e-05 Final line search alpha, max atom move = 1 3.93915e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33704 | 0.33704 | 0.33704 | 0.0 | 83.22 Neigh | 0.013199 | 0.013199 | 0.013199 | 0.0 | 3.26 Comm | 0.013129 | 0.013129 | 0.013129 | 0.0 | 3.24 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.14 Other | | 0.04099 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364461 -389.5034 -389.5034 -17.885149 62.184527 -58.973669 -56.866305 -389.5034 0 364500 -389.50342 -389.50342 -1.6918311 -1.8940266 -0.8651918 -2.3162748 -389.50342 0 364600 -389.50343 -389.50343 -1.1075113 -1.7370581 -0.89791888 -0.68755703 -389.50343 0 364700 -389.50343 -389.50343 -0.64697847 -1.3079304 -0.53852943 -0.094475537 -389.50343 0 364800 -389.50343 -389.50343 -0.32533161 -0.47918864 0.23873868 -0.73554486 -389.50343 0 364900 -389.50343 -389.50343 0.0029263738 0.001942032 0.0026652843 0.0041718053 -389.50343 0 365000 -389.50343 -389.50343 1.8484878e-05 3.5869187e-07 -7.0631412e-06 6.2159084e-05 -389.50343 0 365100 -389.50343 -389.50343 3.0114922e-05 9.4717837e-05 7.8020545e-06 -1.2175124e-05 -389.50343 0 365200 -389.50343 -389.50343 -1.1854222e-08 -8.3602305e-08 3.0123643e-08 1.7915996e-08 -389.50343 0 365300 -389.50343 -389.50343 -6.8724383e-09 -3.7313945e-09 -2.9858591e-08 1.2972671e-08 -389.50343 0 365400 -389.50343 -389.50343 1.2961803e-08 5.3145677e-09 8.6698919e-09 2.490095e-08 -389.50343 0 365437 -389.50343 -389.50343 -1.7463565e-08 -2.1208568e-08 -3.7511577e-09 -2.743097e-08 -389.50343 0 Loop time of 0.743837 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503404155 -389.503426441 -389.503426441 Force two-norm initial, final = 0.122346 4.77291e-11 Force max component initial, final = 0.0738197 3.25647e-11 Final line search alpha, max atom move = 1 3.25647e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63699 | 0.63699 | 0.63699 | 0.0 | 85.64 Neigh | 0.0047791 | 0.0047791 | 0.0047791 | 0.0 | 0.64 Comm | 0.02304 | 0.02304 | 0.02304 | 0.0 | 3.10 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.14 Other | | 0.07783 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365437 -389.48064 -389.48064 41.097955 71.792643 -19.298342 70.799565 -389.48064 0 365500 -389.4812 -389.4812 -0.12353153 -0.1996819 -0.05540169 -0.115511 -389.4812 0 365600 -389.4812 -389.4812 0.028556088 0.028944772 0.029501817 0.027221674 -389.4812 0 365700 -389.4812 -389.4812 -0.0014213436 0.0011410603 -0.0011610331 -0.0042440581 -389.4812 0 365800 -389.4812 -389.4812 -0.00038293242 -0.00062182144 -0.00021202267 -0.00031495316 -389.4812 0 365900 -389.4812 -389.4812 -2.9662724e-07 -2.8563737e-07 -3.1512244e-07 -2.891219e-07 -389.4812 0 365970 -389.4812 -389.4812 -5.4619308e-10 -1.179137e-09 -2.8292952e-09 2.369853e-09 -389.4812 0 Loop time of 0.419065 on 1 procs for 533 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480643297 -389.481197034 -389.481197034 Force two-norm initial, final = 0.156335 1.99718e-11 Force max component initial, final = 0.0852233 4.24311e-12 Final line search alpha, max atom move = 1 4.24311e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35004 | 0.35004 | 0.35004 | 0.0 | 83.53 Neigh | 0.011574 | 0.011574 | 0.011574 | 0.0 | 2.76 Comm | 0.013561 | 0.013561 | 0.013561 | 0.0 | 3.24 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.13 Other | | 0.04326 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365970 -389.43149 -389.43149 114.19482 52.882333 45.416017 244.28611 -389.43149 0 366000 -389.43294 -389.43294 3.842466 18.286657 6.0569564 -12.816215 -389.43294 0 366100 -389.43299 -389.43299 1.7866932 3.731927 0.31191116 1.3162414 -389.43299 0 366200 -389.43299 -389.43299 0.08172976 0.01743576 0.0670692 0.16068432 -389.43299 0 366300 -389.43299 -389.43299 0.092809808 0.19339524 0.017592458 0.067441723 -389.43299 0 366400 -389.43299 -389.43299 -0.0014424534 0.0023729477 -0.0071586329 0.00045832515 -389.43299 0 366500 -389.43299 -389.43299 -0.00029356188 0.005930572 -0.0028714806 -0.003939777 -389.43299 0 366505 -389.43299 -389.43299 0.0023127035 0.003561845 4.5388986e-05 0.0033308765 -389.43299 0 Loop time of 0.406651 on 1 procs for 535 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431491326 -389.432992089 -389.432992089 Force two-norm initial, final = 0.338124 5.85199e-06 Force max component initial, final = 0.290003 4.22928e-06 Final line search alpha, max atom move = 1 4.22928e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33391 | 0.33391 | 0.33391 | 0.0 | 82.11 Neigh | 0.017993 | 0.017993 | 0.017993 | 0.0 | 4.42 Comm | 0.013499 | 0.013499 | 0.013499 | 0.0 | 3.32 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.13 Other | | 0.04059 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366505 -389.36403 -389.36403 162.164 22.213543 84.076174 380.20228 -389.36403 0 366600 -389.36646 -389.36646 2.2765295 2.0183467 6.0311581 -1.2199163 -389.36646 0 366700 -389.36647 -389.36647 -0.16732685 -0.13826561 -0.28466412 -0.079050836 -389.36647 0 366800 -389.36647 -389.36647 -0.34533962 -0.25323559 -0.16563024 -0.61715301 -389.36647 0 366900 -389.36647 -389.36647 -0.14238985 -0.10311098 -0.21892729 -0.10513129 -389.36647 0 367000 -389.36647 -389.36647 -0.0017399416 -0.001753444 -0.0019825217 -0.001483859 -389.36647 0 367100 -389.36647 -389.36647 -1.3109494e-05 -4.6769283e-05 -9.3222136e-05 0.00010066294 -389.36647 0 367200 -389.36647 -389.36647 -9.1347751e-07 -4.7221856e-07 7.951005e-07 -3.0633145e-06 -389.36647 0 367201 -389.36647 -389.36647 2.4233132e-07 -4.2277605e-07 8.5916483e-07 2.9060519e-07 -389.36647 0 Loop time of 0.559639 on 1 procs for 696 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364028606 -389.366467814 -389.366467814 Force two-norm initial, final = 0.499614 1.54552e-09 Force max component initial, final = 0.451426 1.02032e-09 Final line search alpha, max atom move = 1 1.02032e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46064 | 0.46064 | 0.46064 | 0.0 | 82.31 Neigh | 0.023045 | 0.023045 | 0.023045 | 0.0 | 4.12 Comm | 0.018383 | 0.018383 | 0.018383 | 0.0 | 3.28 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.12 Other | | 0.05675 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367201 -389.3101 -389.3101 104.42293 -3.3304966 20.585871 296.01342 -389.3101 0 367300 -389.3113 -389.3113 -1.8606908 -1.7300286 -1.9227829 -1.9292609 -389.3113 0 367400 -389.3113 -389.3113 -0.038429153 -0.10588826 -0.055257611 0.045858416 -389.3113 0 367500 -389.3113 -389.3113 -0.00099581538 -0.00067491336 -0.0025221892 0.00020965638 -389.3113 0 367600 -389.3113 -389.3113 -0.00016355109 -0.00015891734 -0.00018388905 -0.00014784689 -389.3113 0 367700 -389.3113 -389.3113 -5.8696987e-07 -1.6881535e-06 4.3534722e-07 -5.0810333e-07 -389.3113 0 367800 -389.3113 -389.3113 -3.6553467e-07 -7.5716564e-08 2.5860317e-09 -1.0234735e-06 -389.3113 0 367900 -389.3113 -389.3113 -8.7038487e-09 1.3739853e-08 1.6241633e-08 -5.6093032e-08 -389.3113 0 367991 -389.3113 -389.3113 1.4868373e-09 4.5186737e-09 4.4485128e-09 -4.5066745e-09 -389.3113 0 Loop time of 0.623162 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310102603 -389.311298113 -389.311298113 Force two-norm initial, final = 0.373753 1.95113e-11 Force max component initial, final = 0.351545 5.36773e-12 Final line search alpha, max atom move = 1 5.36773e-12 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51191 | 0.51191 | 0.51191 | 0.0 | 82.15 Neigh | 0.027262 | 0.027262 | 0.027262 | 0.0 | 4.37 Comm | 0.020606 | 0.020606 | 0.020606 | 0.0 | 3.31 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.14 Other | | 0.0624 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367991 -389.22481 -389.22481 220.10382 32.614579 104.64673 523.05015 -389.22481 0 368000 -389.22785 -389.22785 -255.77769 -315.72784 -348.4194 -103.18582 -389.22785 0 368100 -389.22859 -389.22859 -13.213057 0.86753615 -32.401069 -8.1056365 -389.22859 0 368200 -389.2286 -389.2286 0.11654578 0.23073489 -0.095468348 0.21437081 -389.2286 0 368300 -389.2286 -389.2286 -0.025360749 -0.099896642 0.1252146 -0.1014002 -389.2286 0 368400 -389.2286 -389.2286 -0.01938905 -0.025466826 -0.014982075 -0.017718249 -389.2286 0 368500 -389.2286 -389.2286 -0.0013974435 -0.0014428868 -0.0012670267 -0.0014824171 -389.2286 0 368600 -389.2286 -389.2286 -3.0961957e-07 -2.5182478e-06 -8.0358016e-07 2.3929692e-06 -389.2286 0 368700 -389.2286 -389.2286 -1.6357049e-06 -1.8092518e-06 -1.1566264e-06 -1.9412364e-06 -389.2286 0 368704 -389.2286 -389.2286 -5.6059033e-06 -5.7809968e-06 -5.7262214e-06 -5.3104917e-06 -389.2286 0 Loop time of 0.557469 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224809474 -389.22860389 -389.22860389 Force two-norm initial, final = 0.673828 1.15746e-08 Force max component initial, final = 0.621272 6.86957e-09 Final line search alpha, max atom move = 1 6.86957e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45647 | 0.45647 | 0.45647 | 0.0 | 81.88 Neigh | 0.028084 | 0.028084 | 0.028084 | 0.0 | 5.04 Comm | 0.018059 | 0.018059 | 0.018059 | 0.0 | 3.24 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.13 Other | | 0.05393 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368704 -389.1442 -389.1442 226.40205 58.715936 103.34507 517.14516 -389.1442 0 368800 -389.14774 -389.14774 -8.3612094 21.219592 10.788354 -57.091574 -389.14774 0 368900 -389.14776 -389.14776 0.51858463 0.42356208 0.85795091 0.27424091 -389.14776 0 369000 -389.14776 -389.14776 0.89586493 1.2292912 0.060423396 1.3978802 -389.14776 0 369100 -389.14776 -389.14776 -0.1237639 -0.14178964 -0.09030934 -0.13919271 -389.14776 0 369200 -389.14776 -389.14776 -0.050216616 0.019507855 -0.12722805 -0.042929651 -389.14776 0 369300 -389.14776 -389.14776 -0.029915899 -0.036268294 -0.030342616 -0.023136788 -389.14776 0 369400 -389.14776 -389.14776 -0.014925975 -0.01132104 -0.023983733 -0.0094731528 -389.14776 0 369500 -389.14776 -389.14776 -8.1569209e-06 -4.6729943e-05 5.2814758e-05 -3.0555577e-05 -389.14776 0 369599 -389.14776 -389.14776 1.5426071e-05 1.5862815e-05 2.0076977e-05 1.0338422e-05 -389.14776 0 Loop time of 0.717804 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144204822 -389.147758725 -389.147758725 Force two-norm initial, final = 0.665758 3.29081e-08 Force max component initial, final = 0.614459 2.38641e-08 Final line search alpha, max atom move = 1 2.38641e-08 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59093 | 0.59093 | 0.59093 | 0.0 | 82.33 Neigh | 0.03119 | 0.03119 | 0.03119 | 0.0 | 4.35 Comm | 0.023101 | 0.023101 | 0.023101 | 0.0 | 3.22 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.13 Other | | 0.07152 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369599 -389.07291 -389.07291 221.1391 98.809868 89.117053 475.49037 -389.07291 0 369600 -389.07301 -389.07301 -139.86932 -205.21074 -213.23042 -1.1668004 -389.07301 0 369700 -389.07586 -389.07586 -2.6123634 1.0176163 1.8334081 -10.688114 -389.07586 0 369800 -389.0759 -389.0759 0.65506468 0.31521684 0.32038999 1.3295872 -389.0759 0 369900 -389.0759 -389.0759 0.35051834 0.40006228 0.73176329 -0.08027054 -389.0759 0 370000 -389.07591 -389.07591 0.14660373 0.036035687 0.25371398 0.15006152 -389.07591 0 370100 -389.07591 -389.07591 -5.4142036e-05 0.0047385112 -0.0013376313 -0.003563306 -389.07591 0 370200 -389.07591 -389.07591 0.00021771243 0.00021903211 0.00020495185 0.00022915332 -389.07591 0 370300 -389.07591 -389.07591 8.3925298e-06 5.6373448e-06 1.228303e-05 7.2572148e-06 -389.07591 0 370400 -389.07591 -389.07591 8.8607865e-09 8.3652924e-09 -3.4213973e-09 2.1638464e-08 -389.07591 0 370500 -389.07591 -389.07591 2.9789798e-08 4.2104005e-08 1.9413821e-08 2.7851567e-08 -389.07591 0 370551 -389.07591 -389.07591 -1.3645614e-08 -1.5619062e-08 -1.2155729e-08 -1.316205e-08 -389.07591 0 Loop time of 0.751181 on 1 procs for 952 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072905077 -389.075905466 -389.075905466 Force two-norm initial, final = 0.616477 3.45444e-11 Force max component initial, final = 0.565163 1.85708e-11 Final line search alpha, max atom move = 1 1.85708e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6144 | 0.6144 | 0.6144 | 0.0 | 81.79 Neigh | 0.036368 | 0.036368 | 0.036368 | 0.0 | 4.84 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 3.31 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.03 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.13 Other | | 0.07441 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370551 -389.01584 -389.01584 191.01726 88.844143 65.339537 418.86811 -389.01584 0 370600 -389.01797 -389.01797 -10.82193 -16.331511 -14.388296 -1.7459819 -389.01797 0 370700 -389.01809 -389.01809 0.31725335 0.4026707 0.24065951 0.30842985 -389.01809 0 370800 -389.01809 -389.01809 -0.54472186 -0.099714176 -0.86857623 -0.66587518 -389.01809 0 370900 -389.01809 -389.01809 -0.49007529 -0.38709902 -0.6667457 -0.41638116 -389.01809 0 371000 -389.01809 -389.01809 0.30166418 0.09314943 0.44701621 0.3648269 -389.01809 0 371039 -389.01809 -389.01809 -0.036005062 -0.037497069 -0.036576208 -0.033941908 -389.01809 0 Loop time of 0.396635 on 1 procs for 488 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01583945 -389.018090538 -389.018090538 Force two-norm initial, final = 0.537638 8.68477e-05 Force max component initial, final = 0.498046 4.45989e-05 Final line search alpha, max atom move = 1 4.45989e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32448 | 0.32448 | 0.32448 | 0.0 | 81.81 Neigh | 0.019379 | 0.019379 | 0.019379 | 0.0 | 4.89 Comm | 0.013101 | 0.013101 | 0.013101 | 0.0 | 3.30 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.13 Other | | 0.03905 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371039 -388.97107 -388.97107 78.53487 -62.866047 6.1838746 292.28678 -388.97107 0 371100 -388.97216 -388.97216 0.73881798 -3.0896247 5.0643616 0.24171705 -388.97216 0 371200 -388.97219 -388.97219 -0.37619984 -1.0191217 -0.1795718 0.070093958 -388.97219 0 371300 -388.97219 -388.97219 -0.29190984 -0.30628331 0.054011947 -0.62345815 -388.97219 0 371400 -388.97219 -388.97219 -0.32932896 -0.22058759 -0.45453161 -0.31286767 -388.97219 0 371500 -388.97219 -388.97219 0.039104087 0.044641075 0.071522322 0.0011488645 -388.97219 0 371600 -388.97219 -388.97219 2.0978758e-05 -1.890879e-05 2.3882554e-05 5.7962509e-05 -388.97219 0 371700 -388.97219 -388.97219 2.0015491e-06 2.3576932e-05 -7.9598179e-06 -9.6124664e-06 -388.97219 0 371800 -388.97219 -388.97219 -5.3272139e-08 -5.3585637e-08 -6.0725077e-08 -4.5505703e-08 -388.97219 0 371900 -388.97219 -388.97219 -5.3282375e-09 -6.7055217e-09 -8.9678527e-09 -3.1133809e-10 -388.97219 0 371935 -388.97219 -388.97219 -1.0668971e-08 -1.174646e-08 -8.047172e-09 -1.221328e-08 -388.97219 0 Loop time of 0.684723 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.971074953 -388.972188391 -388.972188391 Force two-norm initial, final = 0.370177 2.35101e-11 Force max component initial, final = 0.347654 1.45242e-11 Final line search alpha, max atom move = 1 1.45242e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57065 | 0.57065 | 0.57065 | 0.0 | 83.34 Neigh | 0.023006 | 0.023006 | 0.023006 | 0.0 | 3.36 Comm | 0.021868 | 0.021868 | 0.021868 | 0.0 | 3.19 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.13 Other | | 0.06812 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371935 -388.93858 -388.93858 128.82312 88.131207 8.9195422 289.41861 -388.93858 0 372000 -388.93957 -388.93957 2.7680567 0.28246906 6.913198 1.108503 -388.93957 0 372100 -388.93962 -388.93962 -0.031961601 -0.059354621 -0.0014571658 -0.035073017 -388.93962 0 372200 -388.93962 -388.93962 0.012916966 -0.10333609 0.0075710519 0.13451593 -388.93962 0 372300 -388.93962 -388.93962 0.029012117 0.045359874 0.017581673 0.024094805 -388.93962 0 372400 -388.93962 -388.93962 -0.0039915404 -0.012103493 -0.0098850716 0.010013943 -388.93962 0 372500 -388.93962 -388.93962 0.052518473 0.049558023 0.037933887 0.070063509 -388.93962 0 372600 -388.93962 -388.93962 -0.0021857133 -0.0024741865 0.0079135534 -0.011996507 -388.93962 0 372642 -388.93962 -388.93962 -2.3885664e-05 9.841938e-06 0.00010590444 -0.00018740337 -388.93962 0 Loop time of 0.553319 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.938582557 -388.939618685 -388.939618685 Force two-norm initial, final = 0.371231 5.09847e-06 Force max component initial, final = 0.344308 1.25502e-06 Final line search alpha, max atom move = 1 1.25502e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46129 | 0.46129 | 0.46129 | 0.0 | 83.37 Neigh | 0.017229 | 0.017229 | 0.017229 | 0.0 | 3.11 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 3.21 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.13 Other | | 0.05617 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372642 -388.92302 -388.92302 189.9936 250.59273 23.486671 295.90139 -388.92302 0 372700 -388.92398 -388.92398 0.2885947 9.6184104 -3.9276255 -4.8250008 -388.92398 0 372800 -388.92403 -388.92403 -3.9867439 -5.8273043 -15.101486 8.9685586 -388.92403 0 372900 -388.92406 -388.92406 -0.21225322 0.075283533 -0.64676315 -0.06528005 -388.92406 0 373000 -388.92406 -388.92406 -0.0080851419 -0.01599392 0.20428159 -0.21254309 -388.92406 0 373100 -388.92406 -388.92406 0.0023477861 -0.0037521374 0.010976113 -0.000180617 -388.92406 0 373174 -388.92406 -388.92406 0.00069034977 0.019512411 0.0059151505 -0.023356512 -388.92406 0 Loop time of 0.478635 on 1 procs for 532 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.923018461 -388.924057605 -388.924057605 Force two-norm initial, final = 0.468594 3.82104e-05 Force max component initial, final = 0.352116 2.77945e-05 Final line search alpha, max atom move = 1 2.77945e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36869 | 0.36869 | 0.36869 | 0.0 | 77.03 Neigh | 0.045805 | 0.045805 | 0.045805 | 0.0 | 9.57 Comm | 0.016741 | 0.016741 | 0.016741 | 0.0 | 3.50 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.12 Other | | 0.04673 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373174 -388.92252 -388.92252 69.629563 25.296228 16.941704 166.65076 -388.92252 0 373200 -388.92264 -388.92264 -18.697356 -21.726661 -16.356832 -18.008575 -388.92264 0 373300 -388.92268 -388.92268 -0.13603062 0.12053805 -0.61315164 0.084521722 -388.92268 0 373400 -388.92268 -388.92268 -0.40818763 -0.4849387 -0.6047532 -0.13487098 -388.92268 0 373500 -388.92268 -388.92268 -0.10473395 -0.036745827 0.021988202 -0.29944422 -388.92268 0 373600 -388.92268 -388.92268 -0.030315876 0.060160051 -0.078048704 -0.073058974 -388.92268 0 373700 -388.92268 -388.92268 -0.0023971924 -0.0082968971 0.0087677058 -0.0076623859 -388.92268 0 373800 -388.92268 -388.92268 5.0229949e-05 3.1511173e-05 0.00010318848 1.5990197e-05 -388.92268 0 373900 -388.92268 -388.92268 2.6943374e-06 3.5234628e-06 5.3466606e-06 -7.8711122e-07 -388.92268 0 374000 -388.92268 -388.92268 -3.5103466e-11 1.4844651e-08 4.7640001e-09 -1.9713962e-08 -388.92268 0 374051 -388.92268 -388.92268 -1.2848171e-08 -1.1922872e-08 -1.0764216e-08 -1.5857424e-08 -388.92268 0 Loop time of 0.662251 on 1 procs for 877 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.922516885 -388.922678239 -388.922678239 Force two-norm initial, final = 0.202819 2.7733e-11 Force max component initial, final = 0.198385 1.88759e-11 Final line search alpha, max atom move = 1 1.88759e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55967 | 0.55967 | 0.55967 | 0.0 | 84.51 Neigh | 0.0131 | 0.0131 | 0.0131 | 0.0 | 1.98 Comm | 0.020812 | 0.020812 | 0.020812 | 0.0 | 3.14 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.13 Other | | 0.06759 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374051 -388.93224 -388.93224 -135.85621 -186.5619 -32.076785 -188.92995 -388.93224 0 374100 -388.93265 -388.93265 -0.82802252 -6.1160205 4.4773297 -0.84537671 -388.93265 0 374200 -388.93268 -388.93268 -0.1852432 -0.23854959 -0.2623968 -0.054783202 -388.93268 0 374300 -388.93268 -388.93268 0.10636725 0.3761424 -0.078011748 0.02097111 -388.93268 0 374400 -388.93268 -388.93268 0.034793084 -0.047468705 0.092960001 0.058887956 -388.93268 0 374500 -388.93268 -388.93268 -0.00019599852 0.020693213 0.0082199841 -0.029501193 -388.93268 0 374600 -388.93268 -388.93268 0.14722196 0.1058351 0.16054024 0.17529053 -388.93268 0 374700 -388.93268 -388.93268 -0.0051884505 -0.012559688 -0.0044210515 0.0014153877 -388.93268 0 374800 -388.93268 -388.93268 -4.396562e-05 0.00024526287 -0.0016626136 0.0012854539 -388.93268 0 374900 -388.93268 -388.93268 -2.0876517e-06 7.7105342e-06 -4.9704276e-06 -9.0030617e-06 -388.93268 0 375000 -388.93268 -388.93268 1.3590461e-06 -2.0290027e-06 2.7832448e-06 3.3228961e-06 -388.93268 0 375100 -388.93268 -388.93268 -1.0434771e-08 -3.3244003e-08 4.5907212e-08 -4.396752e-08 -388.93268 0 375101 -388.93268 -388.93268 1.6220139e-07 1.4811519e-07 2.1970561e-07 1.1878336e-07 -388.93268 0 Loop time of 0.795549 on 1 procs for 1050 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.932244688 -388.932679107 -388.932679107 Force two-norm initial, final = 0.32357 3.45959e-10 Force max component initial, final = 0.224933 2.6149e-10 Final line search alpha, max atom move = 1 2.6149e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67058 | 0.67058 | 0.67058 | 0.0 | 84.29 Neigh | 0.017228 | 0.017228 | 0.017228 | 0.0 | 2.17 Comm | 0.025411 | 0.025411 | 0.025411 | 0.0 | 3.19 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.13 Other | | 0.08104 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375101 -388.95689 -388.95689 -121.62148 -128.01258 -20.10864 -216.74323 -388.95689 0 375200 -388.95753 -388.95753 -0.41816703 -0.25111332 1.8217462 -2.8251339 -388.95753 0 375300 -388.95753 -388.95753 0.15801571 0.072413252 0.047323027 0.35431086 -388.95753 0 375400 -388.95753 -388.95753 0.086798447 -0.034272709 0.11704858 0.17761947 -388.95753 0 375500 -388.95753 -388.95753 -0.0044486161 -0.012625918 0.003859221 -0.0045791509 -388.95753 0 375561 -388.95753 -388.95753 0.00029538147 0.0011644848 -0.0013456796 0.0010673393 -388.95753 0 Loop time of 0.360594 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.956894766 -388.957531557 -388.957531557 Force two-norm initial, final = 0.310393 4.90475e-06 Force max component initial, final = 0.257992 1.60131e-06 Final line search alpha, max atom move = 1 1.60131e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29681 | 0.29681 | 0.29681 | 0.0 | 82.31 Neigh | 0.016155 | 0.016155 | 0.016155 | 0.0 | 4.48 Comm | 0.011691 | 0.011691 | 0.011691 | 0.0 | 3.24 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.13 Other | | 0.0354 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375561 -388.99355 -388.99355 -67.488288 20.268018 -14.276091 -208.45679 -388.99355 0 375600 -388.99419 -388.99419 -44.934659 -58.808306 -43.24344 -32.752232 -388.99419 0 375700 -388.99421 -388.99421 -0.12231619 -0.027222867 -0.36207904 0.022353347 -388.99421 0 375800 -388.99421 -388.99421 0.1219748 0.055400768 0.18576983 0.1247538 -388.99421 0 375900 -388.99421 -388.99421 0.16344181 0.32550489 0.034107995 0.13071254 -388.99421 0 376000 -388.99421 -388.99421 -0.00077021552 -0.0025235891 -0.0003519752 0.00056491775 -388.99421 0 376032 -388.99421 -388.99421 3.8915937e-05 0.0002556474 -0.00076575382 0.00062685423 -388.99421 0 Loop time of 0.348822 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993548112 -388.994212765 -388.994212765 Force two-norm initial, final = 0.263634 1.65586e-06 Force max component initial, final = 0.24808 9.11166e-07 Final line search alpha, max atom move = 1 9.11166e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28865 | 0.28865 | 0.28865 | 0.0 | 82.75 Neigh | 0.014469 | 0.014469 | 0.014469 | 0.0 | 4.15 Comm | 0.011293 | 0.011293 | 0.011293 | 0.0 | 3.24 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.13 Other | | 0.03384 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376032 -389.03862 -389.03862 -122.3241 -37.998564 -48.788949 -280.1848 -389.03862 0 376100 -389.03986 -389.03986 0.23721118 -1.3556511 2.5164704 -0.44918574 -389.03986 0 376200 -389.03988 -389.03988 1.21815 2.2129886 0.3212276 1.1202338 -389.03988 0 376300 -389.03988 -389.03988 0.38948107 0.45662713 0.95616268 -0.24434659 -389.03988 0 376400 -389.03988 -389.03988 -0.22570354 -0.23682121 -0.21005063 -0.23023877 -389.03988 0 376500 -389.03988 -389.03988 0.0080121476 -0.13877798 0.15737215 0.0054422663 -389.03988 0 376600 -389.03988 -389.03988 0.015285498 0.011776834 0.061053392 -0.026973732 -389.03988 0 376700 -389.03988 -389.03988 0.025870498 0.028355372 0.028470364 0.020785759 -389.03988 0 376800 -389.03988 -389.03988 -0.0001600054 0.0037382366 -0.0018637395 -0.0023545133 -389.03988 0 376900 -389.03988 -389.03988 5.2858012e-07 -1.0320796e-06 -8.8779035e-05 9.1396855e-05 -389.03988 0 377000 -389.03988 -389.03988 -2.0835639e-06 -5.1226837e-07 -3.808264e-06 -1.9301594e-06 -389.03988 0 377100 -389.03988 -389.03988 -4.0752581e-08 2.5068595e-08 -4.2365202e-08 -1.0496114e-07 -389.03988 0 377190 -389.03988 -389.03988 -2.4078276e-09 -2.5124121e-09 -4.2957504e-09 -4.1532042e-10 -389.03988 0 Loop time of 0.891504 on 1 procs for 1158 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038617098 -389.03987912 -389.03987912 Force two-norm initial, final = 0.360645 8.18717e-12 Force max component initial, final = 0.333403 5.11044e-12 Final line search alpha, max atom move = 1 5.11044e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7481 | 0.7481 | 0.7481 | 0.0 | 83.91 Neigh | 0.024299 | 0.024299 | 0.024299 | 0.0 | 2.73 Comm | 0.028071 | 0.028071 | 0.028071 | 0.0 | 3.15 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.14 Other | | 0.08962 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377190 -389.09505 -389.09505 -200.42537 -157.64998 -83.364487 -360.26165 -389.09505 0 377200 -389.09669 -389.09669 59.590024 13.906254 -62.350228 227.21405 -389.09669 0 377300 -389.09717 -389.09717 9.4989667 10.642868 6.0019157 11.852117 -389.09717 0 377400 -389.09718 -389.09718 -1.5838809 -0.85225664 -0.14172044 -3.7576655 -389.09718 0 377500 -389.09718 -389.09718 -1.147658 -0.96306579 -0.041190955 -2.4387173 -389.09718 0 377600 -389.09718 -389.09718 -0.29895731 -0.10114716 -0.3770261 -0.41869867 -389.09718 0 377700 -389.09718 -389.09718 -0.021573781 -0.029607826 -0.016936282 -0.018177234 -389.09718 0 377800 -389.09718 -389.09718 -0.05623962 -0.13578747 -0.052625124 0.019693737 -389.09718 0 377900 -389.09718 -389.09718 0.20962979 0.26094823 0.084465478 0.28347567 -389.09718 0 378000 -389.09718 -389.09718 -0.00029443995 -0.0013509493 0.00042557747 4.2051958e-05 -389.09718 0 378100 -389.09718 -389.09718 -1.9002421e-06 -2.4466894e-06 3.581881e-07 -3.612225e-06 -389.09718 0 378121 -389.09718 -389.09718 -1.068699e-05 -1.2428422e-05 -9.1926077e-06 -1.043994e-05 -389.09718 0 Loop time of 0.742581 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.095050509 -389.097180998 -389.097180998 Force two-norm initial, final = 0.502022 2.33331e-08 Force max component initial, final = 0.428602 1.47832e-08 Final line search alpha, max atom move = 1 1.47832e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61209 | 0.61209 | 0.61209 | 0.0 | 82.43 Neigh | 0.031159 | 0.031159 | 0.031159 | 0.0 | 4.20 Comm | 0.023848 | 0.023848 | 0.023848 | 0.0 | 3.21 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.13 Other | | 0.07434 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378121 -389.16027 -389.16027 -194.29335 -119.08387 -85.490566 -378.30561 -389.16027 0 378200 -389.16274 -389.16274 -4.0747392 -9.9430368 1.3642827 -3.6454635 -389.16274 0 378300 -389.16277 -389.16277 -0.95341864 -0.82493902 -1.4067107 -0.62860618 -389.16277 0 378400 -389.16277 -389.16277 0.47721253 0.56270684 0.34023324 0.52869752 -389.16277 0 378500 -389.16277 -389.16277 -0.91331482 -0.95335314 -0.31916296 -1.4674284 -389.16277 0 378600 -389.16277 -389.16277 -0.023372415 -0.042329652 -0.012537526 -0.015250067 -389.16277 0 378700 -389.16277 -389.16277 -0.0020013992 -0.0030476257 -0.00077165484 -0.0021849171 -389.16277 0 378800 -389.16277 -389.16277 -0.00021506816 -0.00021137045 -0.00023293743 -0.00020089659 -389.16277 0 378884 -389.16277 -389.16277 4.3275643e-07 1.6077435e-05 -1.3910298e-05 -8.6886837e-07 -389.16277 0 Loop time of 0.600503 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.160269677 -389.162769543 -389.162769543 Force two-norm initial, final = 0.511112 2.80511e-08 Force max component initial, final = 0.449933 1.91167e-08 Final line search alpha, max atom move = 1 1.91167e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4979 | 0.4979 | 0.4979 | 0.0 | 82.91 Neigh | 0.023019 | 0.023019 | 0.023019 | 0.0 | 3.83 Comm | 0.019074 | 0.019074 | 0.019074 | 0.0 | 3.18 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.13 Other | | 0.0596 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378884 -389.2297 -389.2297 -304.62637 -155.04868 -96.682429 -662.148 -389.2297 0 378900 -389.23381 -389.23381 94.660269 27.520948 41.214327 215.24553 -389.23381 0 379000 -389.23498 -389.23498 19.747009 9.1392224 20.769847 29.331958 -389.23498 0 379100 -389.23501 -389.23501 -1.138615 0.52710136 -0.055704302 -3.887242 -389.23501 0 379200 -389.23501 -389.23501 -0.00058920769 6.3269209e-05 0.007680086 -0.0095109783 -389.23501 0 379300 -389.23501 -389.23501 0.0010955177 -0.021509524 0.0098927204 0.014903357 -389.23501 0 379400 -389.23501 -389.23501 0.0001823571 0.00025978615 0.00038789112 -0.00010060596 -389.23501 0 379500 -389.23501 -389.23501 1.2442949e-05 1.521113e-05 1.22253e-05 9.8924151e-06 -389.23501 0 379579 -389.23501 -389.23501 -1.044009e-07 1.2047435e-06 -1.6992192e-06 1.8127294e-07 -389.23501 0 Loop time of 0.56388 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.229698221 -389.23500623 -389.23500623 Force two-norm initial, final = 0.841112 2.51115e-09 Force max component initial, final = 0.787288 2.01899e-09 Final line search alpha, max atom move = 1 2.01899e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45451 | 0.45451 | 0.45451 | 0.0 | 80.60 Neigh | 0.034682 | 0.034682 | 0.034682 | 0.0 | 6.15 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 3.32 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.12 Other | | 0.05516 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379579 -389.30502 -389.30502 -250.41369 -98.183139 -77.095952 -575.96197 -389.30502 0 379600 -389.30859 -389.30859 -116.15417 -145.43252 -95.436731 -107.59327 -389.30859 0 379700 -389.30913 -389.30913 -4.3846074 -9.0560294 -4.0542351 -0.04355765 -389.30913 0 379800 -389.30914 -389.30914 -3.2135959 -5.8506147 -3.6779774 -0.11219555 -389.30914 0 379900 -389.30914 -389.30914 -3.5356953 -4.7306635 -6.3980346 0.52161213 -389.30914 0 380000 -389.30915 -389.30915 -2.1767367 -2.0082913 -3.6673581 -0.85456085 -389.30915 0 380100 -389.30915 -389.30915 0.48300834 0.96223424 -0.10193741 0.5887282 -389.30915 0 380200 -389.30915 -389.30915 0.43076433 0.92187877 0.49624682 -0.12583259 -389.30915 0 380300 -389.30915 -389.30915 -0.014356198 -0.029506947 -0.015092722 0.0015310758 -389.30915 0 380381 -389.30915 -389.30915 0.01411232 0.021923271 0.010978498 0.0094351901 -389.30915 0 Loop time of 0.636159 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30501554 -389.309154623 -389.309154623 Force two-norm initial, final = 0.727209 3.76392e-05 Force max component initial, final = 0.684444 2.60398e-05 Final line search alpha, max atom move = 1 2.60398e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51479 | 0.51479 | 0.51479 | 0.0 | 80.92 Neigh | 0.037098 | 0.037098 | 0.037098 | 0.0 | 5.83 Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 3.30 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.13 Other | | 0.06232 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380381 -389.37115 -389.37115 -171.9244 -63.784175 -34.923013 -417.06602 -389.37115 0 380400 -389.37342 -389.37342 1.2788031 59.431134 -24.721879 -30.872846 -389.37342 0 380500 -389.37372 -389.37372 6.470181 14.840775 5.2191938 -0.64942629 -389.37372 0 380600 -389.37373 -389.37373 -2.4112986 -3.3970871 -3.6304582 -0.20635036 -389.37373 0 380700 -389.37373 -389.37373 -0.070303499 -0.11035193 -0.15539349 0.054834918 -389.37373 0 380778 -389.37373 -389.37373 0.042161306 0.026426573 0.041816542 0.058240803 -389.37373 0 Loop time of 0.352401 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371154517 -389.373732765 -389.373732765 Force two-norm initial, final = 0.529415 0.000107634 Force max component initial, final = 0.495423 6.9192e-05 Final line search alpha, max atom move = 1 6.9192e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26463 | 0.26463 | 0.26463 | 0.0 | 75.09 Neigh | 0.042023 | 0.042023 | 0.042023 | 0.0 | 11.92 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 3.63 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.12 Other | | 0.03246 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380778 -389.41788 -389.41788 -88.655995 -58.138158 17.309097 -225.13892 -389.41788 0 380800 -389.41902 -389.41902 -14.18592 25.759852 -48.365189 -19.952423 -389.41902 0 380900 -389.41908 -389.41908 -1.3014446 -1.4108482 -1.2174345 -1.2760512 -389.41908 0 381000 -389.41908 -389.41908 -0.033209649 -0.046101549 -0.0020632168 -0.051464182 -389.41908 0 381100 -389.41908 -389.41908 -0.11098947 -0.074589127 -0.19309488 -0.065284406 -389.41908 0 381200 -389.41908 -389.41908 0.00053384134 0.00088959365 0.0010877546 -0.00037582418 -389.41908 0 381249 -389.41908 -389.41908 -0.0066496664 -0.0064882633 -0.0072879682 -0.0061727677 -389.41908 0 Loop time of 0.370384 on 1 procs for 471 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417884285 -389.419084397 -389.419084397 Force two-norm initial, final = 0.301949 1.38638e-05 Force max component initial, final = 0.267367 8.65321e-06 Final line search alpha, max atom move = 1 8.65321e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31452 | 0.31452 | 0.31452 | 0.0 | 84.92 Neigh | 0.0060794 | 0.0060794 | 0.0060794 | 0.0 | 1.64 Comm | 0.011463 | 0.011463 | 0.011463 | 0.0 | 3.09 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.13 Other | | 0.03774 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381249 -389.43836 -389.43836 8.3809608 -10.433442 78.172518 -42.596194 -389.43836 0 381300 -389.43858 -389.43858 -9.9482209 -7.9045178 -20.341184 -1.5989604 -389.43858 0 381400 -389.43859 -389.43859 -0.40559799 -0.38108349 -0.87654089 0.040830421 -389.43859 0 381500 -389.43859 -389.43859 -0.04236552 -0.042820741 -0.056305027 -0.027970793 -389.43859 0 381600 -389.43859 -389.43859 -0.0032307849 -0.0034950019 0.0034189451 -0.0096162979 -389.43859 0 381700 -389.43859 -389.43859 2.0334329e-05 0.00038315643 -0.00058569019 0.00026353674 -389.43859 0 381754 -389.43859 -389.43859 6.624662e-06 7.4367257e-06 6.9199008e-06 5.5173596e-06 -389.43859 0 Loop time of 0.381634 on 1 procs for 505 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 = -389.438361689 -389.438590122 -389.438590122 Force two-norm initial, final = 0.119287 1.47806e-08 Force max component initial, final = 0.0928211 8.83001e-09 Final line search alpha, max atom move = 1 8.83001e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31878 | 0.31878 | 0.31878 | 0.0 | 83.53 Neigh | 0.011825 | 0.011825 | 0.011825 | 0.0 | 3.10 Comm | 0.012033 | 0.012033 | 0.012033 | 0.0 | 3.15 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.13 Other | | 0.03842 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381754 -389.43153 -389.43153 47.229755 45.254229 96.620563 -0.18552542 -389.43153 0 381800 -389.43173 -389.43173 -0.44911278 -0.38210723 -0.46566345 -0.49956765 -389.43173 0 381900 -389.43173 -389.43173 0.0047933795 0.0073813689 0.0037973726 0.0032013969 -389.43173 0 382000 -389.43173 -389.43173 4.6004272e-05 5.3981391e-05 4.6370226e-05 3.76612e-05 -389.43173 0 382100 -389.43173 -389.43173 2.217017e-06 1.6473546e-06 2.444315e-06 2.5593813e-06 -389.43173 0 382200 -389.43173 -389.43173 5.0036801e-09 7.3361256e-09 -3.0130645e-09 1.0687979e-08 -389.43173 0 382236 -389.43173 -389.43173 9.1310285e-09 6.0129135e-09 9.7433609e-09 1.1636811e-08 -389.43173 0 Loop time of 0.373443 on 1 procs for 482 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431529054 -389.431729036 -389.431729036 Force two-norm initial, final = 0.139585 2.45452e-11 Force max component initial, final = 0.114722 1.38185e-11 Final line search alpha, max atom move = 1 1.38185e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31618 | 0.31618 | 0.31618 | 0.0 | 84.67 Neigh | 0.007021 | 0.007021 | 0.007021 | 0.0 | 1.88 Comm | 0.011745 | 0.011745 | 0.011745 | 0.0 | 3.15 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.13 Other | | 0.03791 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382236 -389.39104 -389.39104 118.87891 82.965941 69.125352 204.54543 -389.39104 0 382300 -389.39247 -389.39247 -0.24935822 -0.90094939 -0.70904542 0.86192014 -389.39247 0 382400 -389.39247 -389.39247 0.75345357 1.569693 0.21017218 0.48049553 -389.39247 0 382500 -389.39247 -389.39247 0.015872879 0.056448999 0.083961713 -0.092792076 -389.39247 0 382600 -389.39247 -389.39247 0.039937897 0.019727893 0.058262931 0.041822868 -389.39247 0 382700 -389.39247 -389.39247 0.00083239735 0.00069789382 0.00092029178 0.00087900646 -389.39247 0 382800 -389.39247 -389.39247 -3.5047286e-07 3.7385335e-07 -1.7057742e-07 -1.2546945e-06 -389.39247 0 382836 -389.39247 -389.39247 -2.2632282e-06 -2.2569202e-06 -2.3171168e-06 -2.2156474e-06 -389.39247 0 Loop time of 0.450639 on 1 procs for 600 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391040517 -389.392474731 -389.392474731 Force two-norm initial, final = 0.315461 5.09862e-09 Force max component initial, final = 0.24288 2.75159e-09 Final line search alpha, max atom move = 1 2.75159e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37364 | 0.37364 | 0.37364 | 0.0 | 82.91 Neigh | 0.01854 | 0.01854 | 0.01854 | 0.0 | 4.11 Comm | 0.014339 | 0.014339 | 0.014339 | 0.0 | 3.18 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.13 Other | | 0.04344 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382836 -389.31977 -389.31977 229.76501 171.22904 65.334218 452.73177 -389.31977 0 382900 -389.32326 -389.32326 8.125091 0.33190184 1.786162 22.257209 -389.32326 0 383000 -389.32329 -389.32329 0.47340097 0.12034079 0.6872623 0.61259982 -389.32329 0 383100 -389.32329 -389.32329 0.23888081 0.63090105 -0.11632392 0.20206529 -389.32329 0 383200 -389.32329 -389.32329 -0.19887235 -0.23336227 -0.20723867 -0.15601611 -389.32329 0 383300 -389.32329 -389.32329 0.11816945 0.11297467 0.13170079 0.10983289 -389.32329 0 383400 -389.32329 -389.32329 -0.0016875368 -0.0023856791 -0.0021087221 -0.00056820916 -389.32329 0 383500 -389.32329 -389.32329 -4.5800166e-07 -3.0250542e-07 -4.5433832e-07 -6.1716123e-07 -389.32329 0 383600 -389.32329 -389.32329 -2.0522318e-06 -2.4573962e-06 -2.6131521e-06 -1.0861472e-06 -389.32329 0 383674 -389.32329 -389.32329 7.6549717e-09 6.8267607e-09 9.5289061e-09 6.6092483e-09 -389.32329 0 Loop time of 0.656927 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 = -389.31977234 -389.323287147 -389.323287147 Force two-norm initial, final = 0.6263 1.72855e-11 Force max component initial, final = 0.537651 1.13192e-11 Final line search alpha, max atom move = 1 1.13192e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54754 | 0.54754 | 0.54754 | 0.0 | 83.35 Neigh | 0.022518 | 0.022518 | 0.022518 | 0.0 | 3.43 Comm | 0.02103 | 0.02103 | 0.02103 | 0.0 | 3.20 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.13 Other | | 0.06483 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383674 -389.2253 -389.2253 281.76706 151.8804 81.891097 611.52968 -389.2253 0 383700 -389.23039 -389.23039 30.10753 38.533809 24.794448 26.994332 -389.23039 0 383800 -389.23069 -389.23069 -3.8759447 -2.964484 -4.4350144 -4.2283357 -389.23069 0 383900 -389.23069 -389.23069 0.25038354 0.81829407 -0.017183794 -0.049959651 -389.23069 0 384000 -389.23069 -389.23069 0.30027504 0.37297715 0.55712545 -0.029277483 -389.23069 0 384100 -389.23069 -389.23069 -0.35648953 0.033369185 -1.2484287 0.14559094 -389.23069 0 384200 -389.23069 -389.23069 -0.070059777 -0.042660172 -0.022674854 -0.1448443 -389.23069 0 384300 -389.23069 -389.23069 -0.038487979 -0.054542842 -0.033890236 -0.027030858 -389.23069 0 384400 -389.23069 -389.23069 0.044293388 -0.10269043 0.036166711 0.19940388 -389.23069 0 384500 -389.23069 -389.23069 -9.9291182e-05 -0.0013159472 0.00030431097 0.00071376272 -389.23069 0 384600 -389.23069 -389.23069 -3.4346153e-06 -0.00010101659 2.7533132e-05 6.3179613e-05 -389.23069 0 384700 -389.23069 -389.23069 -2.3917827e-07 -1.0824737e-05 5.1274377e-07 9.5944589e-06 -389.23069 0 384800 -389.23069 -389.23069 -6.0644117e-09 -4.2298048e-08 5.1521009e-08 -2.7416196e-08 -389.23069 0 384900 -389.23069 -389.23069 1.459916e-08 -8.8575844e-09 6.1900918e-08 -9.2458546e-09 -389.23069 0 384982 -389.23069 -389.23069 9.2997011e-09 9.9935453e-09 8.3675444e-09 9.5380135e-09 -389.23069 0 Loop time of 0.988568 on 1 procs for 1308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.225300609 -389.230694155 -389.230694155 Force two-norm initial, final = 0.806435 1.98994e-11 Force max component initial, final = 0.726418 1.18761e-11 Final line search alpha, max atom move = 1 1.18761e-11 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83619 | 0.83619 | 0.83619 | 0.0 | 84.59 Neigh | 0.019246 | 0.019246 | 0.019246 | 0.0 | 1.95 Comm | 0.031286 | 0.031286 | 0.031286 | 0.0 | 3.16 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.13 Other | | 0.1003 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384982 -389.11923 -389.11923 247.83176 43.874828 22.074776 677.54569 -389.11923 0 385000 -389.12465 -389.12465 -83.929905 -121.99683 -143.21807 13.425182 -389.12465 0 385100 -389.1254 -389.1254 17.083062 16.119312 15.10019 20.029683 -389.1254 0 385200 -389.12541 -389.12541 0.52629435 0.2726022 0.20053435 1.1057465 -389.12541 0 385300 -389.12541 -389.12541 0.8893163 0.89840645 0.23234026 1.5372022 -389.12541 0 385400 -389.12542 -389.12542 0.13648703 0.15375247 0.11374093 0.14196768 -389.12542 0 385500 -389.12542 -389.12542 -0.00011506953 -0.018096352 0.0020902398 0.015660903 -389.12542 0 385600 -389.12542 -389.12542 3.3059147e-05 0.0001801552 0.00010746197 -0.00018843973 -389.12542 0 385700 -389.12542 -389.12542 1.9509497e-05 -0.0013103304 0.0010970774 0.00027178149 -389.12542 0 385800 -389.12542 -389.12542 -1.5644068e-07 3.0931142e-06 2.1177885e-05 -2.4740321e-05 -389.12542 0 385900 -389.12542 -389.12542 -1.8690292e-09 2.9221304e-09 -8.7218904e-10 -7.657029e-09 -389.12542 0 Loop time of 0.707348 on 1 procs for 918 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 = -389.119227339 -389.125415625 -389.125415625 Force two-norm initial, final = 0.858625 1.63168e-11 Force max component initial, final = 0.805114 9.09677e-12 Final line search alpha, max atom move = 1 9.09677e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5815 | 0.5815 | 0.5815 | 0.0 | 82.21 Neigh | 0.031544 | 0.031544 | 0.031544 | 0.0 | 4.46 Comm | 0.023399 | 0.023399 | 0.023399 | 0.0 | 3.31 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.12 Other | | 0.06984 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14387 ave 14387 max 14387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14387 Ave neighs/atom = 124.026 Neighbor list builds = 83 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385900 -389.01195 -389.01195 287.10311 81.81864 51.795897 727.69479 -389.01195 0 386000 -389.0187 -389.0187 -66.082075 -26.10592 -97.833399 -74.306906 -389.0187 0 386100 -389.01878 -389.01878 0.76985483 0.91312412 1.0180676 0.37837272 -389.01878 0 386200 -389.01878 -389.01878 0.087007407 -0.15269499 0.21772324 0.19599398 -389.01878 0 386300 -389.01878 -389.01878 -0.00088314763 -0.0012069892 -0.0003533604 -0.0010890932 -389.01878 0 386382 -389.01878 -389.01878 -0.00096114151 -0.00030619959 -0.0011882419 -0.0013889831 -389.01878 0 Loop time of 0.401593 on 1 procs for 482 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011945015 -389.018782433 -389.018782433 Force two-norm initial, final = 0.920109 2.20751e-06 Force max component initial, final = 0.86502 1.65079e-06 Final line search alpha, max atom move = 1 1.65079e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31242 | 0.31242 | 0.31242 | 0.0 | 77.79 Neigh | 0.036506 | 0.036506 | 0.036506 | 0.0 | 9.09 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 3.46 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.12 Other | | 0.03819 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386382 -388.91375 -388.91375 367.17539 216.44008 106.00858 779.07752 -388.91375 0 386400 -388.92037 -388.92037 -206.00123 -429.43379 47.527859 -236.09776 -388.92037 0 386500 -388.92174 -388.92174 -36.930654 -47.649343 -43.174267 -19.968351 -388.92174 0 386600 -388.92184 -388.92184 0.23817009 0.27729251 0.44053913 -0.0033213536 -388.92184 0 386700 -388.92184 -388.92184 0.59702454 0.26091063 0.61574402 0.91441898 -388.92184 0 386800 -388.92184 -388.92184 -0.49991832 -0.19012309 -0.9032917 -0.40634017 -388.92184 0 386900 -388.92184 -388.92184 0.0020354188 -0.21585025 0.014925541 0.20703096 -388.92184 0 387000 -388.92184 -388.92184 -0.00049826844 0.0012235518 0.0001608554 -0.0028792125 -388.92184 0 387100 -388.92184 -388.92184 -7.5624389e-07 -1.508961e-05 2.1272773e-05 -8.4518946e-06 -388.92184 0 387200 -388.92184 -388.92184 1.8240125e-08 4.6565311e-08 3.633408e-08 -2.8179015e-08 -388.92184 0 387212 -388.92184 -388.92184 1.4174222e-08 1.5049662e-08 1.2586046e-08 1.4886956e-08 -388.92184 0 Loop time of 0.651725 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.913752981 -388.921840229 -388.921840229 Force two-norm initial, final = 1.01189 3.37679e-11 Force max component initial, final = 0.926546 1.79109e-11 Final line search alpha, max atom move = 1 1.79109e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53036 | 0.53036 | 0.53036 | 0.0 | 81.38 Neigh | 0.035998 | 0.035998 | 0.035998 | 0.0 | 5.52 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 3.25 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.13 Other | | 0.06314 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387212 -388.83688 -388.83688 396.11441 280.0171 133.81164 774.51448 -388.83688 0 387300 -388.84578 -388.84578 11.848946 6.6921611 9.2870502 19.567626 -388.84578 0 387400 -388.84595 -388.84595 -0.35501087 -0.70251925 -0.90648866 0.5439753 -388.84595 0 387500 -388.84595 -388.84595 1.2188507 1.2927976 1.9187659 0.44498871 -388.84595 0 387600 -388.84595 -388.84595 0.098909647 0.045242711 0.13023947 0.12124677 -388.84595 0 387700 -388.84595 -388.84595 -0.00080280509 -0.001130531 -0.00075172355 -0.00052616069 -388.84595 0 387800 -388.84595 -388.84595 -6.300416e-07 1.3410475e-06 4.2867054e-06 -7.5178778e-06 -388.84595 0 387900 -388.84595 -388.84595 7.6323722e-07 8.2873603e-07 5.9657289e-07 8.6440275e-07 -388.84595 0 388000 -388.84595 -388.84595 2.880266e-09 -2.8088744e-08 2.4483429e-08 1.2246113e-08 -388.84595 0 388010 -388.84595 -388.84595 5.339572e-09 1.6683694e-08 -3.3106263e-09 2.645648e-09 -388.84595 0 Loop time of 0.604655 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.836884342 -388.845953001 -388.845953001 Force two-norm initial, final = 1.02749 3.55264e-11 Force max component initial, final = 0.921786 1.98744e-11 Final line search alpha, max atom move = 1 1.98744e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48649 | 0.48649 | 0.48649 | 0.0 | 80.46 Neigh | 0.040316 | 0.040316 | 0.040316 | 0.0 | 6.67 Comm | 0.020219 | 0.020219 | 0.020219 | 0.0 | 3.34 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.13 Other | | 0.05669 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388010 -388.78185 -388.78185 218.36532 136.69051 59.476043 458.9294 -388.78185 0 388100 -388.78561 -388.78561 5.3133875 16.925773 7.5143075 -8.4999178 -388.78561 0 388200 -388.78567 -388.78567 -5.1518372 -10.089769 0.50582919 -5.8715714 -388.78567 0 388300 -388.78567 -388.78567 -0.14034336 -0.1500459 -0.13920097 -0.13178321 -388.78567 0 388400 -388.78567 -388.78567 0.054461997 0.045006259 0.10868652 0.0096932108 -388.78567 0 388500 -388.78567 -388.78567 0.025857102 0.033203767 -0.018522232 0.062889772 -388.78567 0 388600 -388.78567 -388.78567 0.0015110134 0.011014276 0.011759764 -0.018241 -388.78567 0 388700 -388.78567 -388.78567 0.0050753605 -0.010370764 0.0044151156 0.02118173 -388.78567 0 388800 -388.78567 -388.78567 -0.00097208312 0.005171374 -0.0024051455 -0.0056824779 -388.78567 0 388900 -388.78567 -388.78567 -4.2099893e-06 -2.4251099e-06 -6.7653228e-06 -3.4395353e-06 -388.78567 0 389000 -388.78567 -388.78567 4.8113476e-07 4.7359348e-07 5.1738512e-07 4.5242567e-07 -388.78567 0 389022 -388.78567 -388.78567 -7.7413538e-08 -8.1534649e-08 -5.0709325e-09 -1.4563503e-07 -388.78567 0 Loop time of 0.790201 on 1 procs for 1012 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.781849437 -388.785669034 -388.785669034 Force two-norm initial, final = 0.604307 4.41494e-10 Force max component initial, final = 0.546697 1.73474e-10 Final line search alpha, max atom move = 1 1.73474e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63301 | 0.63301 | 0.63301 | 0.0 | 80.11 Neigh | 0.054166 | 0.054166 | 0.054166 | 0.0 | 6.85 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 3.34 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.13 Other | | 0.07542 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389022 -388.73451 -388.73451 195.95467 155.31908 62.095912 370.44901 -388.73451 0 389100 -388.73743 -388.73743 -0.38059572 -1.8268815 0.64852766 0.036566668 -388.73743 0 389200 -388.73751 -388.73751 -0.17102941 -0.33672159 0.39862229 -0.57498893 -388.73751 0 389300 -388.73751 -388.73751 -0.19655439 -0.057978787 -1.0244205 0.49273613 -388.73751 0 389400 -388.73751 -388.73751 -0.18248901 -0.16776075 -0.22087981 -0.15882647 -388.73751 0 389500 -388.73751 -388.73751 -0.019931578 -0.018804481 -0.02382175 -0.017168504 -388.73751 0 389600 -388.73751 -388.73751 -0.0025469155 0.0069068981 -0.010112924 -0.0044347204 -388.73751 0 389700 -388.73751 -388.73751 -0.0020465349 -0.0017087151 -0.0022548424 -0.0021760472 -388.73751 0 389800 -388.73751 -388.73751 0.00011448851 0.00014570831 0.00010104403 9.6713196e-05 -388.73751 0 389900 -388.73751 -388.73751 -1.7302466e-08 -2.9652816e-08 7.138004e-08 -9.3634621e-08 -388.73751 0 389907 -388.73751 -388.73751 6.5685455e-08 7.2695355e-08 5.7122278e-08 6.7238732e-08 -388.73751 0 Loop time of 0.674235 on 1 procs for 885 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.734510629 -388.737508235 -388.737508235 Force two-norm initial, final = 0.508413 1.55862e-10 Force max component initial, final = 0.441494 8.66687e-11 Final line search alpha, max atom move = 1 8.66687e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54986 | 0.54986 | 0.54986 | 0.0 | 81.55 Neigh | 0.035465 | 0.035465 | 0.035465 | 0.0 | 5.26 Comm | 0.022102 | 0.022102 | 0.022102 | 0.0 | 3.28 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.13 Other | | 0.06579 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 96 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389907 -388.7017 -388.7017 217.73462 272.10529 69.367172 311.7314 -388.7017 0 390000 -388.7043 -388.7043 -6.7778272 -5.48473 -16.296042 1.4472904 -388.7043 0 390100 -388.70437 -388.70437 2.6979546 8.5107727 -1.1936493 0.77674035 -388.70437 0 390200 -388.70437 -388.70437 0.68145607 0.42606706 1.0636302 0.55467097 -388.70437 0 390300 -388.70438 -388.70438 0.088952207 0.23583044 -0.029459481 0.060485665 -388.70438 0 390400 -388.70438 -388.70438 0.00055429164 0.0049730692 -0.00083009807 -0.0024800963 -388.70438 0 390500 -388.70438 -388.70438 0.0084755859 0.0074118675 0.0089690608 0.0090458295 -388.70438 0 390600 -388.70438 -388.70438 0.0001880161 0.00019491041 0.00020457692 0.00016456097 -388.70438 0 390700 -388.70438 -388.70438 -1.3652524e-05 1.0746111e-06 -2.8089376e-05 -1.3942806e-05 -388.70438 0 390800 -388.70438 -388.70438 -2.7864958e-08 -2.6217458e-08 -2.654734e-08 -3.0830077e-08 -388.70438 0 390858 -388.70438 -388.70438 4.9969854e-10 -6.5180334e-10 -3.4589436e-09 5.6098425e-09 -388.70438 0 Loop time of 0.740981 on 1 procs for 951 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 = -388.701695488 -388.704375142 -388.704375142 Force two-norm initial, final = 0.516843 9.58031e-12 Force max component initial, final = 0.371684 6.6891e-12 Final line search alpha, max atom move = 1 6.6891e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60707 | 0.60707 | 0.60707 | 0.0 | 81.93 Neigh | 0.035161 | 0.035161 | 0.035161 | 0.0 | 4.75 Comm | 0.024123 | 0.024123 | 0.024123 | 0.0 | 3.26 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.14 Other | | 0.07344 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390858 -388.6864 -388.6864 202.1105 352.53604 50.196163 203.5993 -388.6864 0 390900 -388.68776 -388.68776 1.6639196 20.923334 -4.1133076 -11.818268 -388.68776 0 391000 -388.6881 -388.6881 5.2517134 13.035196 -1.4483129 4.1682574 -388.6881 0 391100 -388.68811 -388.68811 0.75773084 1.2854445 0.83266586 0.15508212 -388.68811 0 391200 -388.68811 -388.68811 0.0095269253 -0.009447118 0.10714449 -0.069116596 -388.68811 0 391300 -388.68811 -388.68811 0.010949907 0.014433074 0.0063581475 0.012058499 -388.68811 0 391321 -388.68811 -388.68811 -0.00014444132 -0.00015583629 0.00022244549 -0.00049993317 -388.68811 0 Loop time of 0.362262 on 1 procs for 463 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 = -388.686395593 -388.688110872 -388.688110872 Force two-norm initial, final = 0.49726 3.21815e-06 Force max component initial, final = 0.420565 7.09406e-07 Final line search alpha, max atom move = 1 7.09406e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29245 | 0.29245 | 0.29245 | 0.0 | 80.73 Neigh | 0.021281 | 0.021281 | 0.021281 | 0.0 | 5.87 Comm | 0.012231 | 0.012231 | 0.012231 | 0.0 | 3.38 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.15 Other | | 0.03563 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 55 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391321 -388.68239 -388.68239 20.066023 34.467107 5.9643372 19.766626 -388.68239 0 391400 -388.68245 -388.68245 -0.14668126 -0.087090265 -2.6462901 2.2933366 -388.68245 0 391500 -388.68246 -388.68246 0.2778971 0.20679483 0.45328432 0.17361216 -388.68246 0 391600 -388.68246 -388.68246 -0.062333268 -0.05822336 -0.071441545 -0.057334899 -388.68246 0 391689 -388.68246 -388.68246 0.040705128 0.052545388 0.039584329 0.029985667 -388.68246 0 Loop time of 0.270889 on 1 procs for 368 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682387795 -388.682457481 -388.682457481 Force two-norm initial, final = 0.0516094 8.65295e-05 Force max component initial, final = 0.0411406 6.27237e-05 Final line search alpha, max atom move = 1 6.27237e-05 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22379 | 0.22379 | 0.22379 | 0.0 | 82.61 Neigh | 0.010485 | 0.010485 | 0.010485 | 0.0 | 3.87 Comm | 0.0090251 | 0.0090251 | 0.0090251 | 0.0 | 3.33 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.12 Other | | 0.0272 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391689 -388.68433 -388.68433 -51.908528 -27.338762 -46.509486 -81.877335 -388.68433 0 391700 -388.6844 -388.6844 85.09979 81.127409 88.515423 85.656538 -388.6844 0 391800 -388.68451 -388.68451 -0.9779572 -0.99734434 -1.0397957 -0.89673155 -388.68451 0 391900 -388.68451 -388.68451 0.44869663 0.96275083 -0.0058389906 0.38917805 -388.68451 0 392000 -388.68451 -388.68451 0.30490534 0.1699862 0.69057945 0.054150373 -388.68451 0 392100 -388.68451 -388.68451 0.015972142 -0.010961466 0.046548497 0.012329394 -388.68451 0 392200 -388.68451 -388.68451 0.013049051 0.0086370196 0.0078967585 0.022613376 -388.68451 0 392300 -388.68451 -388.68451 0.0051196832 0.010638769 0.0043802433 0.00034003694 -388.68451 0 392307 -388.68451 -388.68451 -0.037572 -0.005785553 -0.052467346 -0.054463102 -388.68451 0 Loop time of 0.483534 on 1 procs for 618 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.684327498 -388.684514159 -388.684514159 Force two-norm initial, final = 0.118804 9.4132e-05 Force max component initial, final = 0.0977396 6.50177e-05 Final line search alpha, max atom move = 1 6.50177e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39714 | 0.39714 | 0.39714 | 0.0 | 82.13 Neigh | 0.020275 | 0.020275 | 0.020275 | 0.0 | 4.19 Comm | 0.015898 | 0.015898 | 0.015898 | 0.0 | 3.29 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.13 Other | | 0.04945 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392307 -388.69573 -388.69573 -212.01656 -293.44952 -90.73383 -251.86632 -388.69573 0 392400 -388.69793 -388.69793 -2.6761172 -2.1969526 -8.6221166 2.7907176 -388.69793 0 392500 -388.69796 -388.69796 0.48950833 0.4414083 0.63273585 0.39438084 -388.69796 0 392600 -388.69796 -388.69796 -0.067449456 -0.05242649 -0.069276372 -0.080645506 -388.69796 0 392700 -388.69796 -388.69796 0.010384578 -0.049799811 0.077793351 0.0031601924 -388.69796 0 392800 -388.69796 -388.69796 7.3770939e-05 0.00025698266 0.00059731826 -0.0006329881 -388.69796 0 392841 -388.69796 -388.69796 -0.00011197678 -0.00081493989 0.0015827885 -0.001103779 -388.69796 0 Loop time of 0.418383 on 1 procs for 534 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.695731011 -388.697963853 -388.697963853 Force two-norm initial, final = 0.481146 2.78312e-06 Force max component initial, final = 0.350235 1.88753e-06 Final line search alpha, max atom move = 1 1.88753e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33412 | 0.33412 | 0.33412 | 0.0 | 79.86 Neigh | 0.029126 | 0.029126 | 0.029126 | 0.0 | 6.96 Comm | 0.014141 | 0.014141 | 0.014141 | 0.0 | 3.38 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.12 Other | | 0.04038 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 85 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392841 -388.72675 -388.72675 -242.03869 -291.02252 -98.972724 -336.12083 -388.72675 0 392900 -388.72952 -388.72952 -95.776746 -101.00062 -102.97359 -83.356028 -388.72952 0 393000 -388.72982 -388.72982 0.45634573 -0.63425601 0.85392924 1.149364 -388.72982 0 393100 -388.72982 -388.72982 -0.61513122 -0.86587781 -0.60076711 -0.37874874 -388.72982 0 393200 -388.72982 -388.72982 0.12517965 0.67178001 -0.28215799 -0.014083063 -388.72982 0 393300 -388.72982 -388.72982 0.089008793 0.030076202 0.17491929 0.062030893 -388.72982 0 393400 -388.72982 -388.72982 0.032844751 0.024714764 0.066267059 0.0075524302 -388.72982 0 393500 -388.72982 -388.72982 0.022657029 0.036626144 0.013699812 0.017645131 -388.72982 0 393600 -388.72982 -388.72982 0.0051056711 0.0056647956 0.0045351074 0.0051171101 -388.72982 0 393661 -388.72982 -388.72982 0.003415226 0.011178189 -0.0028123707 0.0018798597 -388.72982 0 Loop time of 0.614222 on 1 procs for 820 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.726746769 -388.729820665 -388.729820665 Force two-norm initial, final = 0.556832 1.40032e-05 Force max component initial, final = 0.400915 1.3328e-05 Final line search alpha, max atom move = 1 1.3328e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49423 | 0.49423 | 0.49423 | 0.0 | 80.46 Neigh | 0.040531 | 0.040531 | 0.040531 | 0.0 | 6.60 Comm | 0.020439 | 0.020439 | 0.020439 | 0.0 | 3.33 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.13 Other | | 0.05801 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393661 -388.77457 -388.77457 -206.14025 -162.02519 -85.696374 -370.69918 -388.77457 0 393700 -388.7774 -388.7774 -57.462025 -57.686291 -49.212974 -65.48681 -388.7774 0 393800 -388.77767 -388.77767 1.6544633 8.5791468 2.5320491 -6.1478059 -388.77767 0 393900 -388.77768 -388.77768 -0.30516425 -0.1732101 -0.27597547 -0.46630719 -388.77768 0 394000 -388.77768 -388.77768 -0.50593453 -1.0778695 -0.67454771 0.23461366 -388.77768 0 394100 -388.77768 -388.77768 -0.17384173 -0.27396467 0.47295875 -0.72051928 -388.77768 0 394200 -388.77768 -388.77768 -0.04874083 -0.063530458 -0.043334704 -0.039357329 -388.77768 0 394300 -388.77768 -388.77768 -5.6650957e-05 0.00044516703 -0.0005219668 -9.3153098e-05 -388.77768 0 394400 -388.77768 -388.77768 -3.5666023e-05 -5.1110223e-05 -2.3415219e-05 -3.2472628e-05 -388.77768 0 394493 -388.77768 -388.77768 1.9538423e-08 2.8920903e-08 1.4995236e-08 1.4699132e-08 -388.77768 0 Loop time of 0.638441 on 1 procs for 832 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.774567235 -388.777679224 -388.777679224 Force two-norm initial, final = 0.513967 7.30805e-11 Force max component initial, final = 0.441905 3.44626e-11 Final line search alpha, max atom move = 1 3.44626e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51209 | 0.51209 | 0.51209 | 0.0 | 80.21 Neigh | 0.043254 | 0.043254 | 0.043254 | 0.0 | 6.77 Comm | 0.021351 | 0.021351 | 0.021351 | 0.0 | 3.34 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.13 Other | | 0.06074 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 118 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394493 -388.83457 -388.83457 -202.09131 -119.70073 -74.086465 -412.48674 -388.83457 0 394500 -388.83688 -388.83688 234.00337 237.17514 278.60667 186.2283 -388.83688 0 394600 -388.83812 -388.83812 -0.32850146 -8.5104104 10.373182 -2.8482755 -388.83812 0 394700 -388.83813 -388.83813 -0.66243915 -0.73815218 -0.38814617 -0.86101911 -388.83813 0 394800 -388.83813 -388.83813 -0.077321914 -0.066287507 -0.14217405 -0.023504179 -388.83813 0 394900 -388.83813 -388.83813 -0.31687295 -0.247906 -0.40436929 -0.29834357 -388.83813 0 395000 -388.83813 -388.83813 0.0040684708 0.00328539 0.0053056114 0.0036144111 -388.83813 0 395100 -388.83813 -388.83813 -3.5807893e-06 0.00010833089 4.730568e-05 -0.00016637894 -388.83813 0 395200 -388.83813 -388.83813 -2.057639e-09 -5.1281917e-08 -3.4681036e-09 4.8577103e-08 -388.83813 0 395268 -388.83813 -388.83813 -5.0221435e-08 -4.2840985e-08 -5.4636305e-08 -5.3187017e-08 -388.83813 0 Loop time of 0.583264 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.834572401 -388.838128053 -388.838128053 Force two-norm initial, final = 0.545995 1.05252e-10 Force max component initial, final = 0.491498 6.50693e-11 Final line search alpha, max atom move = 1 6.50693e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49167 | 0.49167 | 0.49167 | 0.0 | 84.30 Neigh | 0.013229 | 0.013229 | 0.013229 | 0.0 | 2.27 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 3.17 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.13 Other | | 0.05889 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395268 -388.90573 -388.90573 -252.90712 -185.02629 -84.70835 -488.98671 -388.90573 0 395300 -388.9101 -388.9101 24.583737 -5.3500675 28.023148 51.078129 -388.9101 0 395400 -388.91048 -388.91048 -1.406324 -2.4854292 -5.9425451 4.2090022 -388.91048 0 395500 -388.91049 -388.91049 0.20367987 0.11082736 0.37685411 0.12335816 -388.91049 0 395600 -388.91049 -388.91049 -0.025780881 0.028675636 -0.20756428 0.101546 -388.91049 0 395700 -388.91049 -388.91049 -0.00049402605 -0.00057006828 -0.00054479538 -0.0003672145 -388.91049 0 395800 -388.91049 -388.91049 -1.280463e-06 -1.9198887e-06 8.1250964e-08 -2.0027512e-06 -388.91049 0 395900 -388.91049 -388.91049 1.1762127e-09 8.4105317e-10 1.4083846e-09 1.2792003e-09 -388.91049 0 395941 -388.91049 -388.91049 -4.3277091e-09 -4.3567279e-10 -8.6402108e-09 -3.9072437e-09 -388.91049 0 Loop time of 0.578751 on 1 procs for 673 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 = -388.905728784 -388.910487125 -388.910487125 Force two-norm initial, final = 0.662796 1.37014e-11 Force max component initial, final = 0.582405 1.02848e-11 Final line search alpha, max atom move = 1 1.02848e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46226 | 0.46226 | 0.46226 | 0.0 | 79.87 Neigh | 0.038787 | 0.038787 | 0.038787 | 0.0 | 6.70 Comm | 0.019543 | 0.019543 | 0.019543 | 0.0 | 3.38 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.13 Other | | 0.05727 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395941 -388.99239 -388.99239 -296.99488 -256.00462 -90.237758 -544.74225 -388.99239 0 396000 -388.99781 -388.99781 4.8741212 0.15181963 38.363325 -23.892782 -388.99781 0 396100 -388.99805 -388.99805 1.5788961 1.3646444 1.8578965 1.5141473 -388.99805 0 396200 -388.99805 -388.99805 0.54853005 0.64892204 -0.11738273 1.1140509 -388.99805 0 396300 -388.99805 -388.99805 0.89086523 0.6718917 1.0184725 0.98223145 -388.99805 0 396400 -388.99805 -388.99805 0.051198975 -0.078448619 0.095113155 0.13693239 -388.99805 0 396500 -388.99805 -388.99805 0.0076291841 0.0084101775 0.0089279565 0.0055494183 -388.99805 0 396600 -388.99805 -388.99805 7.6438398e-05 0.00010698381 0.00032358561 -0.00020125422 -388.99805 0 396681 -388.99805 -388.99805 0.00041828366 0.00042433898 0.00043795665 0.00039255534 -388.99805 0 Loop time of 0.557121 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992390682 -388.998049443 -388.998049443 Force two-norm initial, final = 0.76106 8.92977e-07 Force max component initial, final = 0.648485 5.20999e-07 Final line search alpha, max atom move = 1 5.20999e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45858 | 0.45858 | 0.45858 | 0.0 | 82.31 Neigh | 0.024518 | 0.024518 | 0.024518 | 0.0 | 4.40 Comm | 0.018314 | 0.018314 | 0.018314 | 0.0 | 3.29 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.13 Other | | 0.05487 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396681 -389.09252 -389.09252 -344.15728 -184.1305 -42.670809 -805.67052 -389.09252 0 396700 -389.09961 -389.09961 -9.4052753 -2.493389 -19.372921 -6.3495161 -389.09961 0 396800 -389.10129 -389.10129 8.231298 -14.597277 28.513034 10.778137 -389.10129 0 396900 -389.10133 -389.10133 -0.54713949 -0.53847429 -0.53139524 -0.57154895 -389.10133 0 397000 -389.10133 -389.10133 -0.45395624 -0.18650039 -0.27216781 -0.90320052 -389.10133 0 397100 -389.10133 -389.10133 0.40698022 0.52426842 0.40536715 0.2913051 -389.10133 0 397200 -389.10133 -389.10133 0.76294304 0.69881539 1.0561252 0.53388847 -389.10133 0 397300 -389.10133 -389.10133 0.050220511 -0.15923029 0.13683687 0.17305496 -389.10133 0 397400 -389.10133 -389.10133 0.0060898035 -0.002622075 0.048977654 -0.028086169 -389.10133 0 397500 -389.10133 -389.10133 -0.0045408571 -0.0046948374 -0.0028330979 -0.006094636 -389.10133 0 397519 -389.10133 -389.10133 0.010530206 0.0092684898 0.011577481 0.010744648 -389.10133 0 Loop time of 0.650117 on 1 procs for 838 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.092519898 -389.101332882 -389.101332882 Force two-norm initial, final = 1.01781 2.20939e-05 Force max component initial, final = 0.95855 1.37618e-05 Final line search alpha, max atom move = 1 1.37618e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52711 | 0.52711 | 0.52711 | 0.0 | 81.08 Neigh | 0.037579 | 0.037579 | 0.037579 | 0.0 | 5.78 Comm | 0.021647 | 0.021647 | 0.021647 | 0.0 | 3.33 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.13 Other | | 0.06275 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397519 -389.20433 -389.20433 -290.68663 -94.237341 -42.767206 -735.05533 -389.20433 0 397600 -389.21145 -389.21145 -1.6045708 -5.0467027 1.7932147 -1.5602244 -389.21145 0 397700 -389.21154 -389.21154 2.1795698 1.9667864 2.012929 2.558994 -389.21154 0 397800 -389.21155 -389.21155 0.22175789 0.40375256 0.0036477916 0.25787333 -389.21155 0 397900 -389.21155 -389.21155 -0.25534115 -0.32415738 -0.41095674 -0.030909336 -389.21155 0 398000 -389.21155 -389.21155 -0.0053765891 -0.0054917033 -0.0054527795 -0.0051852845 -389.21155 0 398100 -389.21155 -389.21155 -8.876724e-05 4.635996e-05 -3.5012087e-05 -0.00027764959 -389.21155 0 398137 -389.21155 -389.21155 0.00010498458 -6.3499333e-06 9.0238875e-05 0.00023106481 -389.21155 0 Loop time of 0.517494 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.204333291 -389.211548569 -389.211548569 Force two-norm initial, final = 0.921736 2.98774e-07 Force max component initial, final = 0.873935 2.74802e-07 Final line search alpha, max atom move = 1 2.74802e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39638 | 0.39638 | 0.39638 | 0.0 | 76.60 Neigh | 0.052804 | 0.052804 | 0.052804 | 0.0 | 10.20 Comm | 0.018452 | 0.018452 | 0.018452 | 0.0 | 3.57 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.12 Other | | 0.04912 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 158 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398137 -389.30916 -389.30916 -299.6515 -147.23736 -102.49546 -649.22168 -389.30916 0 398200 -389.3151 -389.3151 -14.286392 -25.163566 -10.313377 -7.3822335 -389.3151 0 398300 -389.31518 -389.31518 3.447814 -1.0238367 6.6613474 4.7059314 -389.31518 0 398400 -389.3152 -389.3152 -0.1994906 0.78335027 -0.82376426 -0.55805781 -389.3152 0 398500 -389.3152 -389.3152 0.074647334 0.045832678 0.062706841 0.11540248 -389.3152 0 398600 -389.3152 -389.3152 -0.00014318533 -0.0022674624 0.00038778214 0.0014501243 -389.3152 0 398700 -389.3152 -389.3152 -0.0001155441 0.00011508567 -0.00054582665 8.410867e-05 -389.3152 0 398800 -389.3152 -389.3152 -1.0898556e-05 4.3075763e-06 3.4406658e-05 -7.1409902e-05 -389.3152 0 398900 -389.3152 -389.3152 -4.5532605e-07 -6.2368727e-07 -2.9370256e-07 -4.485883e-07 -389.3152 0 399000 -389.3152 -389.3152 1.0150542e-08 -7.0783126e-08 1.0164806e-08 9.1069947e-08 -389.3152 0 399100 -389.3152 -389.3152 1.2984479e-08 1.3070836e-08 1.3193649e-08 1.2688951e-08 -389.3152 0 399156 -389.3152 -389.3152 5.8777826e-09 4.4104748e-09 3.7515728e-09 9.4713001e-09 -389.3152 0 Loop time of 0.81178 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309159825 -389.315196884 -389.315196884 Force two-norm initial, final = 0.84293 1.59352e-11 Force max component initial, final = 0.771526 1.12573e-11 Final line search alpha, max atom move = 1 1.12573e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66151 | 0.66151 | 0.66151 | 0.0 | 81.49 Neigh | 0.041107 | 0.041107 | 0.041107 | 0.0 | 5.06 Comm | 0.026853 | 0.026853 | 0.026853 | 0.0 | 3.31 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.03 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.13 Other | | 0.08102 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399156 -389.3958 -389.3958 -221.41677 -114.83841 -75.619273 -473.79263 -389.3958 0 399200 -389.39961 -389.39961 -4.3559095 -0.72199724 -3.1780541 -9.1676772 -389.39961 0 399300 -389.39972 -389.39972 -1.9313741 -3.4944227 -0.98159664 -1.3181029 -389.39972 0 399400 -389.39972 -389.39972 -0.54946685 -0.57886233 0.040766484 -1.1103047 -389.39972 0 399500 -389.39972 -389.39972 -0.60077476 -0.41471472 -0.15315891 -1.2344507 -389.39972 0 399600 -389.39972 -389.39972 0.079240698 0.10402141 0.093043009 0.040657678 -389.39972 0 399700 -389.39972 -389.39972 0.0033367969 0.0039263936 0.003538023 0.002545974 -389.39972 0 399800 -389.39972 -389.39972 2.4905582e-05 0.0001069132 0.00015816365 -0.00019036011 -389.39972 0 399900 -389.39972 -389.39972 -1.8796383e-07 6.1949347e-06 1.7317417e-06 -8.4905679e-06 -389.39972 0 400000 -389.39972 -389.39972 4.4063534e-11 6.4207377e-09 1.024231e-08 -1.6530857e-08 -389.39972 0 400021 -389.39972 -389.39972 -7.8608421e-10 -1.7396589e-09 -2.6996834e-09 2.0810897e-09 -389.39972 0 Loop time of 0.6772 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39580048 -389.39972134 -389.39972134 Force two-norm initial, final = 0.625789 7.09144e-12 Force max component initial, final = 0.562821 3.2059e-12 Final line search alpha, max atom move = 1 3.2059e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55173 | 0.55173 | 0.55173 | 0.0 | 81.47 Neigh | 0.034556 | 0.034556 | 0.034556 | 0.0 | 5.10 Comm | 0.022246 | 0.022246 | 0.022246 | 0.0 | 3.29 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.13 Other | | 0.06764 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400021 -389.45599 -389.45599 -119.52867 -29.304176 -60.165419 -269.11643 -389.45599 0 400100 -389.45785 -389.45785 -0.90078994 0.55741437 -0.57134268 -2.6884415 -389.45785 0 400200 -389.45787 -389.45787 0.32190841 0.16485367 0.40670144 0.39417012 -389.45787 0 400300 -389.45787 -389.45787 0.56205449 0.65416357 0.58155038 0.45044953 -389.45787 0 400400 -389.45787 -389.45787 0.016228487 0.028663581 0.032146697 -0.012124816 -389.45787 0 400500 -389.45787 -389.45787 0.0039854139 0.0039846139 -0.0032374481 0.011209076 -389.45787 0 400587 -389.45787 -389.45787 -0.0025804337 -0.0033684832 -0.0032880901 -0.0010847277 -389.45787 0 Loop time of 0.437485 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455991497 -389.457866659 -389.457866659 Force two-norm initial, final = 0.363179 1.44286e-05 Force max component initial, final = 0.319587 3.99892e-06 Final line search alpha, max atom move = 1 3.99892e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35815 | 0.35815 | 0.35815 | 0.0 | 81.87 Neigh | 0.02136 | 0.02136 | 0.02136 | 0.0 | 4.88 Comm | 0.014415 | 0.014415 | 0.014415 | 0.0 | 3.30 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.14 Other | | 0.04287 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400587 -389.48467 -389.48467 -83.45849 8.7414247 -115.89071 -143.22618 -389.48467 0 400600 -389.48511 -389.48511 -2.5335229 -4.6299011 -4.3591376 1.3884698 -389.48511 0 400700 -389.48515 -389.48515 1.1215773 0.12970396 1.2923987 1.9426294 -389.48515 0 400800 -389.48516 -389.48516 0.70819007 0.91416118 0.45441939 0.75598964 -389.48516 0 400900 -389.48516 -389.48516 -0.21227391 0.075335922 -0.44206039 -0.27009726 -389.48516 0 401000 -389.48516 -389.48516 -0.0093292183 -0.011361157 -0.0095820584 -0.0070444393 -389.48516 0 401100 -389.48516 -389.48516 -0.0071825762 0.0012144187 -0.0059090428 -0.016853105 -389.48516 0 401200 -389.48516 -389.48516 -8.5374968e-05 -0.00016911219 -0.00013192476 4.4912047e-05 -389.48516 0 401300 -389.48516 -389.48516 -3.524455e-06 -3.654611e-06 -3.5200578e-06 -3.3986961e-06 -389.48516 0 401400 -389.48516 -389.48516 6.2028865e-09 -6.6469535e-09 4.0468828e-08 -1.5213215e-08 -389.48516 0 401436 -389.48516 -389.48516 7.6703376e-08 7.0212183e-08 7.1671878e-08 8.8226067e-08 -389.48516 0 Loop time of 0.590886 on 1 procs for 849 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 = -389.484671968 -389.485160405 -389.485160405 Force two-norm initial, final = 0.232648 1.59504e-10 Force max component initial, final = 0.170053 1.0475e-10 Final line search alpha, max atom move = 1 1.0475e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50615 | 0.50615 | 0.50615 | 0.0 | 85.66 Neigh | 0.0058882 | 0.0058882 | 0.0058882 | 0.0 | 1.00 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 3.10 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.13 Other | | 0.05962 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401436 -389.47954 -389.47954 -19.656322 53.964768 -92.683788 -20.249945 -389.47954 0 401500 -389.47969 -389.47969 0.00022932804 0.22102324 0.17108377 -0.39141903 -389.47969 0 401600 -389.47969 -389.47969 0.15495453 0.19087285 0.11966816 0.15432257 -389.47969 0 401700 -389.47969 -389.47969 0.019611938 0.0020141266 -0.010380464 0.067202151 -389.47969 0 401800 -389.47969 -389.47969 -0.16604324 -0.10669507 -0.18283624 -0.2085984 -389.47969 0 401900 -389.47969 -389.47969 -0.00029175488 0.00065942925 -0.0018170394 0.00028234552 -389.47969 0 402000 -389.47969 -389.47969 -3.9383437e-05 -5.3250769e-05 -9.7300925e-05 3.2401382e-05 -389.47969 0 402017 -389.47969 -389.47969 1.776919e-05 1.6142414e-05 2.0399932e-05 1.6765226e-05 -389.47969 0 Loop time of 0.4389 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 = -389.479542477 -389.479685353 -389.479685353 Force two-norm initial, final = 0.13884 3.78935e-08 Force max component initial, final = 0.110032 2.422e-08 Final line search alpha, max atom move = 1 2.422e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3785 | 0.3785 | 0.3785 | 0.0 | 86.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013716 | 0.013716 | 0.013716 | 0.0 | 3.13 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.14 Other | | 0.04596 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 402017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402017 -389.44278 -389.44278 66.685234 76.203501 -29.220701 153.0729 -389.44278 0 402100 -389.44383 -389.44383 3.617677 3.1198902 3.8219597 3.9111812 -389.44383 0 402200 -389.44383 -389.44383 -0.073350495 0.14794021 -0.16632414 -0.20166756 -389.44383 0 402300 -389.44383 -389.44383 -0.011285412 -0.047042808 0.0066996817 0.0064868899 -389.44383 0 402400 -389.44383 -389.44383 0.0045256669 0.022167303 -0.036805466 0.028215164 -389.44383 0 402465 -389.44383 -389.44383 0.00023203912 0.00056334728 -0.00041976506 0.00055253513 -389.44383 0 Loop time of 0.332697 on 1 procs for 448 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442781254 -389.443828786 -389.443828786 Force two-norm initial, final = 0.244584 2.86356e-06 Force max component initial, final = 0.18172 7.83256e-07 Final line search alpha, max atom move = 1 7.83256e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27946 | 0.27946 | 0.27946 | 0.0 | 84.00 Neigh | 0.0082402 | 0.0082402 | 0.0082402 | 0.0 | 2.48 Comm | 0.010835 | 0.010835 | 0.010835 | 0.0 | 3.26 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.13 Other | | 0.03365 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402465 -389.38169 -389.38169 138.56231 52.863298 35.948273 326.87536 -389.38169 0 402500 -389.38377 -389.38377 6.8458714 0.58637414 0.19953536 19.751705 -389.38377 0 402600 -389.38386 -389.38386 -1.6755207 0.12935006 -3.4789568 -1.6769554 -389.38386 0 402700 -389.38386 -389.38386 -0.014092439 0.034351847 -0.018204011 -0.058425152 -389.38386 0 402800 -389.38386 -389.38386 0.0040420216 0.0030628471 0.009371908 -0.00030869025 -389.38386 0 402851 -389.38386 -389.38386 -1.6070127e-05 0.00022432069 -4.8821365e-05 -0.00022370971 -389.38386 0 Loop time of 0.306451 on 1 procs for 386 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 = -389.381687274 -389.383858441 -389.383858441 Force two-norm initial, final = 0.435359 1.35398e-06 Force max component initial, final = 0.388086 3.21222e-07 Final line search alpha, max atom move = 1 3.21222e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24339 | 0.24339 | 0.24339 | 0.0 | 79.42 Neigh | 0.022214 | 0.022214 | 0.022214 | 0.0 | 7.25 Comm | 0.010483 | 0.010483 | 0.010483 | 0.0 | 3.42 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.13 Other | | 0.02989 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402851 -389.30461 -389.30461 188.41148 31.900044 81.48911 451.84529 -389.30461 0 402900 -389.30771 -389.30771 -0.32631518 2.3117394 1.6062259 -4.8969108 -389.30771 0 403000 -389.30778 -389.30778 3.8410593 8.603902 2.6594235 0.25985245 -389.30778 0 403100 -389.30778 -389.30778 0.95177391 1.9665528 1.1974899 -0.30872098 -389.30778 0 403200 -389.30779 -389.30779 0.21833795 0.22162521 0.32271957 0.11066906 -389.30779 0 403300 -389.30779 -389.30779 0.10543731 0.22088989 0.072658398 0.022763656 -389.30779 0 403400 -389.30779 -389.30779 0.18347022 0.15290038 0.21628131 0.18122898 -389.30779 0 403500 -389.30779 -389.30779 0.03593997 0.016758975 0.022502739 0.068558195 -389.30779 0 403600 -389.30779 -389.30779 -0.0044291302 -0.0046317875 -0.0044276428 -0.0042279602 -389.30779 0 403700 -389.30779 -389.30779 7.6739619e-07 -0.0012579464 0.00026182689 0.00099842166 -389.30779 0 403800 -389.30779 -389.30779 2.0688493e-06 -1.6282116e-07 1.7432944e-06 4.6260746e-06 -389.30779 0 403900 -389.30779 -389.30779 9.1349257e-08 8.9676988e-08 9.7366895e-08 8.7003889e-08 -389.30779 0 404000 -389.30779 -389.30779 -5.6129727e-08 -4.5651198e-08 -8.8750813e-08 -3.398717e-08 -389.30779 0 404034 -389.30779 -389.30779 -3.6287493e-08 -5.7813145e-08 -3.2530952e-08 -1.851838e-08 -389.30779 0 Loop time of 0.922017 on 1 procs for 1183 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304610078 -389.307785404 -389.307785404 Force two-norm initial, final = 0.586637 8.26781e-11 Force max component initial, final = 0.53656 6.86785e-11 Final line search alpha, max atom move = 1 6.86785e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76762 | 0.76762 | 0.76762 | 0.0 | 83.25 Neigh | 0.027411 | 0.027411 | 0.027411 | 0.0 | 2.97 Comm | 0.030191 | 0.030191 | 0.030191 | 0.0 | 3.27 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.03 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.14 Other | | 0.09523 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13439 ave 13439 max 13439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13439 Ave neighs/atom = 115.853 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404034 -389.25108 -389.25108 145.38567 2.449327 94.839356 338.86834 -389.25108 0 404100 -389.25254 -389.25254 5.5407031 6.0945816 8.487207 2.0403208 -389.25254 0 404200 -389.25258 -389.25258 0.87510521 0.70099957 1.0856792 0.83863682 -389.25258 0 404300 -389.25258 -389.25258 -0.37586275 -0.52745329 0.41114777 -1.0112828 -389.25258 0 404400 -389.25258 -389.25258 -0.001404235 0.0053877241 0.0061734101 -0.015773839 -389.25258 0 404459 -389.25258 -389.25258 0.0049912629 0.0050425929 0.0038230143 0.0061081815 -389.25258 0 Loop time of 0.357428 on 1 procs for 425 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251080821 -389.252577374 -389.252577374 Force two-norm initial, final = 0.439961 1.66994e-05 Force max component initial, final = 0.402509 7.25482e-06 Final line search alpha, max atom move = 1 7.25482e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27947 | 0.27947 | 0.27947 | 0.0 | 78.19 Neigh | 0.030133 | 0.030133 | 0.030133 | 0.0 | 8.43 Comm | 0.012331 | 0.012331 | 0.012331 | 0.0 | 3.45 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.13 Other | | 0.03495 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404459 -389.15919 -389.15919 235.02718 51.853672 89.860398 563.36747 -389.15919 0 404500 -389.16339 -389.16339 -2.4655186 -7.7772507 -2.2451424 2.6258374 -389.16339 0 404600 -389.16353 -389.16353 6.5478528 8.1610126 1.9521729 9.530373 -389.16353 0 404700 -389.16353 -389.16353 -0.41230419 -0.44208693 -0.37674347 -0.41808217 -389.16353 0 404800 -389.16353 -389.16353 0.15075644 0.22303457 0.16629666 0.06293809 -389.16353 0 404900 -389.16353 -389.16353 -0.097962741 -0.059160704 -0.17222347 -0.062504044 -389.16353 0 404991 -389.16353 -389.16353 -0.0001778852 -0.00014435981 -0.00016282409 -0.00022647169 -389.16353 0 Loop time of 0.439882 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 = -389.159193338 -389.163532941 -389.163532941 Force two-norm initial, final = 0.721951 1.06791e-06 Force max component initial, final = 0.669315 2.85879e-07 Final line search alpha, max atom move = 1 2.85879e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35519 | 0.35519 | 0.35519 | 0.0 | 80.75 Neigh | 0.026122 | 0.026122 | 0.026122 | 0.0 | 5.94 Comm | 0.01472 | 0.01472 | 0.01472 | 0.0 | 3.35 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.13 Other | | 0.04316 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404991 -389.07422 -389.07422 266.82666 120.32941 106.46687 573.68369 -389.07422 0 405000 -389.07741 -389.07741 -414.32367 -466.59708 -470.66842 -305.70552 -389.07741 0 405100 -389.07862 -389.07862 -6.4234965 -18.305796 -4.769562 3.8048689 -389.07862 0 405200 -389.07863 -389.07863 -0.0044403342 -0.65724399 0.088865855 0.55505713 -389.07863 0 405300 -389.07863 -389.07863 0.10464421 0.14193702 0.17677798 -0.0047823796 -389.07863 0 405400 -389.07863 -389.07863 0.11562199 0.052515804 0.080576267 0.21377391 -389.07863 0 405500 -389.07863 -389.07863 6.8329859e-05 -8.0717623e-05 0.00020797903 7.7728169e-05 -389.07863 0 405600 -389.07863 -389.07863 3.9940206e-07 5.0600974e-06 -4.9385376e-06 1.0766463e-06 -389.07863 0 405700 -389.07863 -389.07863 5.1834237e-07 7.9056861e-07 6.5788944e-07 1.0656907e-07 -389.07863 0 405800 -389.07863 -389.07863 -2.0704198e-08 -1.7799474e-08 -1.9879452e-08 -2.4433668e-08 -389.07863 0 405900 -389.07863 -389.07863 -1.1811257e-07 -1.0978391e-07 -1.6111234e-07 -8.3441459e-08 -389.07863 0 405921 -389.07863 -389.07863 4.166068e-09 3.9703061e-09 3.5327247e-09 4.9951731e-09 -389.07863 0 Loop time of 0.722164 on 1 procs for 930 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074219662 -389.078626392 -389.078626392 Force two-norm initial, final = 0.745272 9.58971e-12 Force max component initial, final = 0.681816 5.93644e-12 Final line search alpha, max atom move = 1 5.93644e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59533 | 0.59533 | 0.59533 | 0.0 | 82.44 Neigh | 0.031496 | 0.031496 | 0.031496 | 0.0 | 4.36 Comm | 0.023229 | 0.023229 | 0.023229 | 0.0 | 3.22 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.03 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.12 Other | | 0.07098 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405921 -389.00184 -389.00184 273.04709 174.13817 101.28514 543.71797 -389.00184 0 406000 -389.0057 -389.0057 -22.623046 -52.205159 15.414943 -31.078924 -389.0057 0 406100 -389.00586 -389.00586 0.61879939 2.7272688 -0.96433197 0.093461352 -389.00586 0 406200 -389.00586 -389.00586 -0.27524315 0.055323233 -0.50552141 -0.37553129 -389.00586 0 406300 -389.00586 -389.00586 0.085544198 0.08839859 0.097062595 0.07117141 -389.00586 0 406400 -389.00586 -389.00586 0.053765129 0.06177033 0.046478787 0.053046272 -389.00586 0 406500 -389.00586 -389.00586 0.0087992664 0.0081107818 0.011041514 0.0072455037 -389.00586 0 406600 -389.00586 -389.00586 0.005529457 0.0052213792 0.0065803224 0.0047866693 -389.00586 0 406700 -389.00586 -389.00586 -0.0001243087 0.00045689358 -0.00047606754 -0.00035375214 -389.00586 0 406726 -389.00586 -389.00586 -1.0099074e-05 -3.6300496e-05 -0.0004007591 0.00040676237 -389.00586 0 Loop time of 0.642543 on 1 procs for 805 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001837777 -389.005856558 -389.005856558 Force two-norm initial, final = 0.719796 6.83131e-07 Force max component initial, final = 0.646486 4.83635e-07 Final line search alpha, max atom move = 1 4.83635e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52343 | 0.52343 | 0.52343 | 0.0 | 81.46 Neigh | 0.034297 | 0.034297 | 0.034297 | 0.0 | 5.34 Comm | 0.021233 | 0.021233 | 0.021233 | 0.0 | 3.30 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.12 Other | | 0.06262 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406726 -388.94545 -388.94545 176.44576 42.166033 53.15438 434.01686 -388.94545 0 406800 -388.94791 -388.94791 -48.423142 -57.418973 -51.697528 -36.152927 -388.94791 0 406900 -388.94804 -388.94804 -0.5852077 -1.304375 -0.79876645 0.34751832 -388.94804 0 407000 -388.94805 -388.94805 -0.019017404 -1.0279264 0.3296943 0.64117987 -388.94805 0 407100 -388.94805 -388.94805 -0.038203998 -0.053814536 -0.050165284 -0.010632175 -388.94805 0 407200 -388.94805 -388.94805 0.19165547 0.25840593 0.043774359 0.27278612 -388.94805 0 407300 -388.94805 -388.94805 0.1175953 0.1512777 0.12506208 0.076446113 -388.94805 0 407400 -388.94805 -388.94805 0.0091706949 0.010461168 0.019551202 -0.0025002855 -388.94805 0 407486 -388.94805 -388.94805 0.017397796 0.04861909 -0.019883143 0.02345744 -388.94805 0 Loop time of 0.598566 on 1 procs for 760 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.945448343 -388.948046978 -388.948046978 Force two-norm initial, final = 0.545163 6.96629e-05 Force max component initial, final = 0.51631 5.78627e-05 Final line search alpha, max atom move = 1 5.78627e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48539 | 0.48539 | 0.48539 | 0.0 | 81.09 Neigh | 0.034847 | 0.034847 | 0.034847 | 0.0 | 5.82 Comm | 0.019718 | 0.019718 | 0.019718 | 0.0 | 3.29 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.13 Other | | 0.05768 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 100 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407486 -388.90042 -388.90042 117.895 -1.2699593 20.173424 334.78153 -388.90042 0 407500 -388.90153 -388.90153 -7.144414 -5.2794906 -5.8658632 -10.287888 -388.90153 0 407600 -388.90206 -388.90206 -28.830087 -19.440104 -24.964925 -42.085233 -388.90206 0 407700 -388.90208 -388.90208 -1.7206397 -0.60990395 -1.9779753 -2.5740397 -388.90208 0 407800 -388.90208 -388.90208 -0.74765623 -0.67774843 -1.0873491 -0.47787112 -388.90208 0 407900 -388.90208 -388.90208 0.079689217 0.083219536 0.078521901 0.077326213 -388.90208 0 408000 -388.90208 -388.90208 -0.014326417 -0.017246359 -0.012071149 -0.013661744 -388.90208 0 408100 -388.90208 -388.90208 -8.5088219e-06 -5.5007192e-06 -1.3358003e-05 -6.667744e-06 -388.90208 0 408200 -388.90208 -388.90208 1.8809287e-07 6.5647935e-07 -5.5563402e-07 4.6343327e-07 -388.90208 0 408300 -388.90208 -388.90208 -4.1422569e-09 -5.2740922e-09 -6.1192762e-09 -1.0334022e-09 -388.90208 0 408330 -388.90208 -388.90208 2.9875415e-09 2.4228459e-09 2.8611786e-09 3.6785999e-09 -388.90208 0 Loop time of 0.675438 on 1 procs for 844 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 = -388.900420685 -388.902077942 -388.902077942 Force two-norm initial, final = 0.414858 7.96418e-12 Force max component initial, final = 0.39841 4.37703e-12 Final line search alpha, max atom move = 1 4.37703e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53743 | 0.53743 | 0.53743 | 0.0 | 79.57 Neigh | 0.049537 | 0.049537 | 0.049537 | 0.0 | 7.33 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 3.39 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.12 Other | | 0.06457 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 126 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408330 -388.87015 -388.87015 164.97049 146.69263 22.948412 325.27042 -388.87015 0 408400 -388.87174 -388.87174 -4.4673833 -10.37802 -3.7199008 0.69577113 -388.87174 0 408500 -388.87182 -388.87182 -4.7333741 -1.8782524 -5.5330369 -6.7888329 -388.87182 0 408600 -388.87182 -388.87182 -0.054614556 0.018106905 -0.10557808 -0.076372489 -388.87182 0 408700 -388.87182 -388.87182 -0.03649192 -0.034425011 -0.10480021 0.029749465 -388.87182 0 408800 -388.87182 -388.87182 0.005021026 0.0052387594 0.0049200017 0.0049043168 -388.87182 0 408823 -388.87182 -388.87182 0.00039651473 -0.00014225012 0.00028864476 0.0010431496 -388.87182 0 Loop time of 0.405253 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870149212 -388.871824245 -388.871824245 Force two-norm initial, final = 0.436608 1.33817e-06 Force max component initial, final = 0.387217 1.24173e-06 Final line search alpha, max atom move = 1 1.24173e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31654 | 0.31654 | 0.31654 | 0.0 | 78.11 Neigh | 0.034993 | 0.034993 | 0.034993 | 0.0 | 8.63 Comm | 0.014336 | 0.014336 | 0.014336 | 0.0 | 3.54 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.12 Other | | 0.03877 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408823 -388.85941 -388.85941 121.44437 222.9904 2.5114293 138.83127 -388.85941 0 408900 -388.85982 -388.85982 -0.85357915 -6.938407 1.8678305 2.509839 -388.85982 0 409000 -388.85983 -388.85983 -0.1169237 -0.12114356 -0.12217367 -0.10745389 -388.85983 0 409100 -388.85983 -388.85983 -0.032305294 -0.043981891 -0.059835395 0.0069014041 -388.85983 0 409200 -388.85983 -388.85983 0.0042640331 -0.0066687199 0.004863455 0.014597364 -388.85983 0 409300 -388.85983 -388.85983 2.4325597e-05 3.7006349e-05 2.768598e-05 8.2844609e-06 -388.85983 0 409400 -388.85983 -388.85983 3.7269551e-06 4.1999749e-06 3.6178939e-06 3.3629965e-06 -388.85983 0 409500 -388.85983 -388.85983 6.3322082e-09 9.8494661e-09 3.4314637e-09 5.7156948e-09 -388.85983 0 409575 -388.85983 -388.85983 6.0544873e-09 3.6216566e-10 1.492801e-08 2.8732862e-09 -388.85983 0 Loop time of 0.543953 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859411693 -388.8598309 -388.8598309 Force two-norm initial, final = 0.318333 1.87526e-11 Force max component initial, final = 0.265582 1.77853e-11 Final line search alpha, max atom move = 1 1.77853e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45635 | 0.45635 | 0.45635 | 0.0 | 83.89 Neigh | 0.014972 | 0.014972 | 0.014972 | 0.0 | 2.75 Comm | 0.017527 | 0.017527 | 0.017527 | 0.0 | 3.22 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.13 Other | | 0.05425 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409575 -388.85918 -388.85918 -27.634049 2.3563553 -18.853901 -66.404602 -388.85918 0 409600 -388.8592 -388.8592 -3.3207019 3.9748314 -15.68303 1.7460931 -388.8592 0 409700 -388.85921 -388.85921 1.2884867 1.2536255 1.7301494 0.88168527 -388.85921 0 409800 -388.85921 -388.85921 0.13763155 0.45288078 -0.029609929 -0.0103762 -388.85921 0 409900 -388.85921 -388.85921 0.016472086 0.00076830929 -0.021028757 0.069676707 -388.85921 0 410000 -388.85921 -388.85921 -0.0051941821 -0.0036960005 -0.0059122616 -0.0059742842 -388.85921 0 410033 -388.85921 -388.85921 -0.00016870541 -0.00025053682 0.00012934133 -0.00038492075 -388.85921 0 Loop time of 0.332484 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859180083 -388.859206966 -388.859206966 Force two-norm initial, final = 0.0826206 6.12617e-07 Force max component initial, final = 0.079105 4.58552e-07 Final line search alpha, max atom move = 1 4.58552e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28151 | 0.28151 | 0.28151 | 0.0 | 84.67 Neigh | 0.0067561 | 0.0067561 | 0.0067561 | 0.0 | 2.03 Comm | 0.01044 | 0.01044 | 0.01044 | 0.0 | 3.14 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.12 Other | | 0.03329 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410033 -388.86939 -388.86939 -145.47657 -190.96263 -32.959022 -212.50806 -388.86939 0 410100 -388.86995 -388.86995 2.4590146 -0.17304494 3.9669747 3.583114 -388.86995 0 410200 -388.86997 -388.86997 -0.16401455 -0.45231558 0.055545962 -0.095274023 -388.86997 0 410300 -388.86997 -388.86997 -0.44622862 0.0051025846 -0.79454833 -0.54924013 -388.86997 0 410400 -388.86997 -388.86997 -0.11199571 -0.097833945 -0.094598917 -0.14355426 -388.86997 0 410500 -388.86997 -388.86997 -0.045628764 -0.15973232 0.092752392 -0.069906361 -388.86997 0 410600 -388.86997 -388.86997 -0.047917168 -0.078156049 -0.029237879 -0.036357576 -388.86997 0 410700 -388.86997 -388.86997 -0.0030598346 -0.0052768024 -0.0004319631 -0.0034707383 -388.86997 0 410779 -388.86997 -388.86997 9.4972628e-05 -0.00020480962 0.00055018647 -6.045897e-05 -388.86997 0 Loop time of 0.567549 on 1 procs for 746 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 = -388.869390861 -388.86996547 -388.86996547 Force two-norm initial, final = 0.347845 3.00782e-06 Force max component initial, final = 0.253139 6.5514e-07 Final line search alpha, max atom move = 1 6.5514e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46726 | 0.46726 | 0.46726 | 0.0 | 82.33 Neigh | 0.024849 | 0.024849 | 0.024849 | 0.0 | 4.38 Comm | 0.018757 | 0.018757 | 0.018757 | 0.0 | 3.30 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.13 Other | | 0.05582 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410779 -388.89617 -388.89617 -149.608 -163.13645 -31.656273 -254.03129 -388.89617 0 410800 -388.89696 -388.89696 -16.059478 -17.911355 -12.309244 -17.957834 -388.89696 0 410900 -388.89709 -388.89709 1.2739146 0.27959544 1.5612436 1.9809049 -388.89709 0 411000 -388.89709 -388.89709 0.0031993598 -0.023184627 -8.9258783e-05 0.032871965 -388.89709 0 411100 -388.89709 -388.89709 0.0025762755 0.0037240405 0.00019164848 0.0038131375 -388.89709 0 411200 -388.89709 -388.89709 -2.0361131e-06 -4.0453978e-06 -1.8211115e-06 -2.4183012e-07 -388.89709 0 411240 -388.89709 -388.89709 -9.7069898e-07 4.3959355e-06 -1.090809e-05 3.6000573e-06 -388.89709 0 Loop time of 0.354804 on 1 procs for 461 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 = -388.896167652 -388.897091501 -388.897091501 Force two-norm initial, final = 0.371889 1.46863e-08 Force max component initial, final = 0.302523 1.29856e-08 Final line search alpha, max atom move = 1 1.29856e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29132 | 0.29132 | 0.29132 | 0.0 | 82.11 Neigh | 0.01674 | 0.01674 | 0.01674 | 0.0 | 4.72 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 3.28 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.12 Other | | 0.03458 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411240 -388.93621 -388.93621 -102.64248 -28.259983 -27.485058 -252.18239 -388.93621 0 411300 -388.93719 -388.93719 -1.2155681 7.0118621 0.08155738 -10.740124 -388.93719 0 411400 -388.93721 -388.93721 0.20035253 0.80936772 0.43058551 -0.63889562 -388.93721 0 411500 -388.93721 -388.93721 0.24116132 0.89033917 -0.36076974 0.19391452 -388.93721 0 411600 -388.93721 -388.93721 0.025022815 0.13917402 0.16051053 -0.2246161 -388.93721 0 411700 -388.93721 -388.93721 -0.0033117367 -0.0040042703 -0.0026040429 -0.0033268971 -388.93721 0 411800 -388.93721 -388.93721 5.767032e-06 1.3982329e-06 -0.00010511512 0.00012101798 -388.93721 0 411900 -388.93721 -388.93721 -2.3706907e-08 5.8819402e-07 2.8171326e-07 -9.4102801e-07 -388.93721 0 412000 -388.93721 -388.93721 4.8672626e-08 -1.077614e-07 7.4699141e-07 -4.9321214e-07 -388.93721 0 412100 -388.93721 -388.93721 6.3528812e-09 1.7574087e-08 -1.6083632e-08 1.7568188e-08 -388.93721 0 412144 -388.93721 -388.93721 7.5539403e-09 -3.0437646e-09 1.0967559e-08 1.4738026e-08 -388.93721 0 Loop time of 0.6952 on 1 procs for 904 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 = -388.936211147 -388.937205338 -388.937205338 Force two-norm initial, final = 0.319456 2.35491e-11 Force max component initial, final = 0.300244 1.75478e-11 Final line search alpha, max atom move = 1 1.75478e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5816 | 0.5816 | 0.5816 | 0.0 | 83.66 Neigh | 0.020895 | 0.020895 | 0.020895 | 0.0 | 3.01 Comm | 0.021915 | 0.021915 | 0.021915 | 0.0 | 3.15 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.13 Other | | 0.0697 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412144 -388.98483 -388.98483 -111.23497 0.82154446 -39.331944 -295.19452 -388.98483 0 412200 -388.98626 -388.98626 -5.3268627 -5.0881781 -5.4934522 -5.3989578 -388.98626 0 412300 -388.9863 -388.9863 -0.14861351 -0.95083748 -0.62480774 1.1298047 -388.9863 0 412400 -388.9863 -388.9863 0.103812 0.10606949 0.10754727 0.097819256 -388.9863 0 412500 -388.9863 -388.9863 0.00065159702 0.0074447775 -0.019720848 0.014230862 -388.9863 0 412600 -388.9863 -388.9863 -0.0014475195 -0.0018900929 -0.001109285 -0.0013431807 -388.9863 0 412700 -388.9863 -388.9863 -0.00051536208 -0.00048444229 -0.0032656824 0.0022040385 -388.9863 0 412735 -388.9863 -388.9863 0.00064590527 0.00065118055 0.00066805913 0.00061847613 -388.9863 0 Loop time of 0.470806 on 1 procs for 591 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984829463 -388.986301404 -388.986301404 Force two-norm initial, final = 0.374787 1.66937e-06 Force max component initial, final = 0.351389 7.95041e-07 Final line search alpha, max atom move = 1 7.95041e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38127 | 0.38127 | 0.38127 | 0.0 | 80.98 Neigh | 0.02743 | 0.02743 | 0.02743 | 0.0 | 5.83 Comm | 0.015495 | 0.015495 | 0.015495 | 0.0 | 3.29 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.12 Other | | 0.04591 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412735 -389.04387 -389.04387 -243.07916 -223.55102 -94.130266 -411.5562 -389.04387 0 412800 -389.04662 -389.04662 6.3957417 -9.7746827 10.664226 18.297682 -389.04662 0 412900 -389.04669 -389.04669 -0.07612104 -0.56613152 1.9782286 -1.6404602 -389.04669 0 413000 -389.04669 -389.04669 0.053488109 0.29408741 0.18933805 -0.32296113 -389.04669 0 413100 -389.04669 -389.04669 -0.0021475228 0.029158032 -0.034521183 -0.0010794171 -389.04669 0 413200 -389.04669 -389.04669 -0.004270931 -0.0052008888 -0.00055949118 -0.0070524132 -389.04669 0 413300 -389.04669 -389.04669 -1.6900185e-05 -2.7683377e-05 1.8226333e-05 -4.1243511e-05 -389.04669 0 413365 -389.04669 -389.04669 9.0921247e-06 1.1764256e-05 1.4463062e-06 1.4065812e-05 -389.04669 0 Loop time of 0.47466 on 1 procs for 630 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 = -389.043874785 -389.046688007 -389.046688007 Force two-norm initial, final = 0.593457 2.19515e-08 Force max component initial, final = 0.489797 1.67381e-08 Final line search alpha, max atom move = 1 1.67381e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38034 | 0.38034 | 0.38034 | 0.0 | 80.13 Neigh | 0.033859 | 0.033859 | 0.033859 | 0.0 | 7.13 Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 3.30 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.12 Other | | 0.04407 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413365 -389.11413 -389.11413 -232.00099 -173.35349 -90.99337 -431.65609 -389.11413 0 413400 -389.11717 -389.11717 -11.221772 -44.296055 20.692239 -10.061499 -389.11717 0 413500 -389.11735 -389.11735 -0.55614305 2.4770375 -2.9838948 -1.1615719 -389.11735 0 413600 -389.11735 -389.11735 -0.051105733 -0.026144993 -0.072200296 -0.054971909 -389.11735 0 413700 -389.11735 -389.11735 -0.00099321908 0.013543738 -0.049905288 0.033381893 -389.11735 0 413800 -389.11735 -389.11735 0.0023406154 0.0018107388 0.0028364548 0.0023746526 -389.11735 0 413900 -389.11735 -389.11735 2.4862696e-05 4.806219e-05 9.4896652e-06 1.7036234e-05 -389.11735 0 414000 -389.11735 -389.11735 5.0455859e-08 -1.2590262e-07 -3.6736326e-07 6.4463345e-07 -389.11735 0 414100 -389.11735 -389.11735 1.7149597e-08 -1.9493881e-07 1.7933464e-07 6.7052959e-08 -389.11735 0 414176 -389.11735 -389.11735 4.273162e-09 4.9076093e-09 4.7368801e-09 3.1749966e-09 -389.11735 0 Loop time of 0.620343 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114134241 -389.117351823 -389.117351823 Force two-norm initial, final = 0.594172 1.02471e-11 Force max component initial, final = 0.513521 5.83674e-12 Final line search alpha, max atom move = 1 5.83674e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52248 | 0.52248 | 0.52248 | 0.0 | 84.22 Neigh | 0.01485 | 0.01485 | 0.01485 | 0.0 | 2.39 Comm | 0.019622 | 0.019622 | 0.019622 | 0.0 | 3.16 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.13 Other | | 0.06242 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414176 -389.19049 -389.19049 -315.06128 -169.8804 -80.027238 -695.2762 -389.19049 0 414200 -389.19535 -389.19535 10.244442 45.802315 49.090589 -64.159578 -389.19535 0 414300 -389.19649 -389.19649 6.2233209 -26.525725 44.104374 1.091314 -389.19649 0 414400 -389.19651 -389.19651 -0.79733269 -0.53708808 -0.83995169 -1.0149583 -389.19651 0 414500 -389.19651 -389.19651 -0.2555323 -0.58374146 -0.11368359 -0.069171839 -389.19651 0 414600 -389.19651 -389.19651 -0.0021922814 -0.0090985226 0.010143239 -0.0076215603 -389.19651 0 414700 -389.19651 -389.19651 -0.00080661933 -0.00049395798 -0.0010917715 -0.00083412848 -389.19651 0 414800 -389.19651 -389.19651 -4.5136964e-06 -4.8300507e-06 -4.6937072e-06 -4.0173314e-06 -389.19651 0 414900 -389.19651 -389.19651 2.0966018e-07 2.1266283e-07 2.1780016e-07 1.9851756e-07 -389.19651 0 415000 -389.19651 -389.19651 -2.3748183e-08 -3.7265742e-08 -3.3618065e-08 -3.6074193e-10 -389.19651 0 415100 -389.19651 -389.19651 -1.1224982e-08 -8.397131e-09 -8.3098267e-09 -1.6967989e-08 -389.19651 0 415134 -389.19651 -389.19651 -2.6132695e-09 -5.2743313e-09 -8.8601581e-09 6.294681e-09 -389.19651 0 Loop time of 0.740818 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 = -389.190488182 -389.19650778 -389.19650778 Force two-norm initial, final = 0.882934 1.73795e-11 Force max component initial, final = 0.82684 1.05291e-11 Final line search alpha, max atom move = 1 1.05291e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61531 | 0.61531 | 0.61531 | 0.0 | 83.06 Neigh | 0.026691 | 0.026691 | 0.026691 | 0.0 | 3.60 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 3.21 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.13 Other | | 0.07386 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 65 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415134 -389.27442 -389.27442 -256.41769 -95.682234 -51.336858 -622.23398 -389.27442 0 415200 -389.27918 -389.27918 -32.805845 1.7757706 -84.020437 -16.17287 -389.27918 0 415300 -389.27931 -389.27931 2.3975293 6.6785864 -2.029545 2.5435465 -389.27931 0 415400 -389.27932 -389.27932 -0.65287874 -0.29998794 -1.5706554 -0.087992833 -389.27932 0 415500 -389.27932 -389.27932 -0.1230837 -0.70172245 -0.14759371 0.48006507 -389.27932 0 415600 -389.27932 -389.27932 0.018390698 0.019683498 0.018345249 0.017143347 -389.27932 0 415669 -389.27932 -389.27932 0.0015013375 0.0062907783 0.0092380733 -0.011024839 -389.27932 0 Loop time of 0.46428 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274419394 -389.279316708 -389.279316708 Force two-norm initial, final = 0.780238 1.90902e-05 Force max component initial, final = 0.739547 1.31058e-05 Final line search alpha, max atom move = 1 1.31058e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35759 | 0.35759 | 0.35759 | 0.0 | 77.02 Neigh | 0.045565 | 0.045565 | 0.045565 | 0.0 | 9.81 Comm | 0.01619 | 0.01619 | 0.01619 | 0.0 | 3.49 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.12 Other | | 0.0443 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 121 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415669 -389.35117 -389.35117 -182.07192 -58.989611 -13.345123 -473.88103 -389.35117 0 415700 -389.35421 -389.35421 -66.439555 -66.04194 -94.330062 -38.946664 -389.35421 0 415800 -389.35444 -389.35444 -1.7349985 -4.3422908 2.5471676 -3.4098724 -389.35444 0 415900 -389.35444 -389.35444 0.2975637 1.384923 -0.57754788 0.085316023 -389.35444 0 416000 -389.35445 -389.35445 1.6373212 2.8104899 1.2651713 0.83630233 -389.35445 0 416100 -389.35445 -389.35445 0.16680425 0.11743024 0.0019194531 0.38106305 -389.35445 0 416200 -389.35445 -389.35445 0.028921781 0.10881205 -0.0058331211 -0.016213583 -389.35445 0 416300 -389.35445 -389.35445 0.024369445 -0.011708063 0.11055558 -0.025739186 -389.35445 0 416400 -389.35445 -389.35445 2.1252378e-05 0.0025431462 -0.0027514767 0.00027208761 -389.35445 0 416500 -389.35445 -389.35445 0.000369072 0.00037295119 0.00039418023 0.00034008458 -389.35445 0 416521 -389.35445 -389.35445 4.8230467e-05 8.2616289e-05 -3.2292414e-05 9.4367526e-05 -389.35445 0 Loop time of 0.681298 on 1 procs for 852 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351171858 -389.35444896 -389.35444896 Force two-norm initial, final = 0.597616 2.30308e-07 Force max component initial, final = 0.562983 1.12129e-07 Final line search alpha, max atom move = 1 1.12129e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55115 | 0.55115 | 0.55115 | 0.0 | 80.90 Neigh | 0.039948 | 0.039948 | 0.039948 | 0.0 | 5.86 Comm | 0.022518 | 0.022518 | 0.022518 | 0.0 | 3.31 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.13 Other | | 0.06662 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416521 -389.40994 -389.40994 -114.70499 -60.499099 15.020009 -298.63588 -389.40994 0 416600 -389.41176 -389.41176 -0.94329449 -0.52549566 -0.28669687 -2.0176909 -389.41176 0 416700 -389.41177 -389.41177 -2.4236074 -2.2191818 -2.8300723 -2.221568 -389.41177 0 416800 -389.41177 -389.41177 -0.0020506837 -0.0082680582 -0.018675367 0.020791374 -389.41177 0 416900 -389.41177 -389.41177 -0.015291558 -0.022770943 -0.036938131 0.013834401 -389.41177 0 417000 -389.41177 -389.41177 9.0717045e-05 5.611988e-05 6.9070497e-05 0.00014696076 -389.41177 0 417100 -389.41177 -389.41177 3.0990466e-06 1.9515447e-06 1.4424224e-05 -7.0786287e-06 -389.41177 0 417200 -389.41177 -389.41177 1.7623354e-08 5.4974696e-08 6.2171152e-08 -6.4275786e-08 -389.41177 0 417208 -389.41177 -389.41177 2.6182396e-08 5.4451674e-08 3.2227476e-08 -8.1319629e-09 -389.41177 0 Loop time of 0.525111 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409939876 -389.411766952 -389.411766952 Force two-norm initial, final = 0.391596 9.50987e-11 Force max component initial, final = 0.354685 6.46565e-11 Final line search alpha, max atom move = 1 6.46565e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43019 | 0.43019 | 0.43019 | 0.0 | 81.92 Neigh | 0.026788 | 0.026788 | 0.026788 | 0.0 | 5.10 Comm | 0.017177 | 0.017177 | 0.017177 | 0.0 | 3.27 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.13 Other | | 0.05016 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417208 -389.44342 -389.44342 -12.187367 7.595105 38.697513 -82.85472 -389.44342 0 417300 -389.44391 -389.44391 0.037444159 0.1516954 0.28088707 -0.32025 -389.44391 0 417400 -389.44391 -389.44391 0.072484023 -0.079651751 0.17795169 0.11915213 -389.44391 0 417500 -389.44391 -389.44391 0.21589412 0.28978166 0.31816615 0.039734548 -389.44391 0 417600 -389.44391 -389.44391 -0.03394933 -0.035459909 -0.036735738 -0.029652342 -389.44391 0 417700 -389.44391 -389.44391 -1.6994047e-06 -2.2611056e-05 6.1792971e-05 -4.4280129e-05 -389.44391 0 417800 -389.44391 -389.44391 7.8025848e-06 2.7049993e-06 1.6887237e-05 3.815518e-06 -389.44391 0 417900 -389.44391 -389.44391 1.4725532e-07 1.4593567e-07 1.6088749e-07 1.349428e-07 -389.44391 0 418000 -389.44391 -389.44391 -2.0707652e-08 -1.2296587e-08 -3.0373148e-08 -1.9453222e-08 -389.44391 0 418063 -389.44391 -389.44391 -7.0457095e-10 -7.7454673e-10 -9.3390894e-10 -4.052572e-10 -389.44391 0 Loop time of 0.657121 on 1 procs for 855 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443423399 -389.443914653 -389.443914653 Force two-norm initial, final = 0.137123 2.19972e-12 Force max component initial, final = 0.0983874 1.1089e-12 Final line search alpha, max atom move = 1 1.1089e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55347 | 0.55347 | 0.55347 | 0.0 | 84.23 Neigh | 0.015751 | 0.015751 | 0.015751 | 0.0 | 2.40 Comm | 0.020292 | 0.020292 | 0.020292 | 0.0 | 3.09 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.13 Other | | 0.06662 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418063 -389.44693 -389.44693 -46.364126 -16.554188 -36.281427 -86.256764 -389.44693 0 418100 -389.44696 -389.44696 2.6419241 2.5486455 2.9752189 2.4019081 -389.44696 0 418200 -389.44697 -389.44697 0.52800206 1.1873193 -0.47353967 0.87022656 -389.44697 0 418300 -389.44697 -389.44697 0.35730882 0.62224375 0.055679944 0.39400278 -389.44697 0 418400 -389.44697 -389.44697 -0.052531169 0.17586989 -0.11305966 -0.22040373 -389.44697 0 418500 -389.44697 -389.44697 -0.0029854399 0.00011763302 0.01089608 -0.019970033 -389.44697 0 418600 -389.44697 -389.44697 -9.1561238e-05 -0.00011792077 -0.00012685799 -2.9904953e-05 -389.44697 0 418700 -389.44697 -389.44697 4.0289243e-06 2.1243102e-05 -1.284969e-05 3.6933606e-06 -389.44697 0 418800 -389.44697 -389.44697 -1.6873977e-07 -7.1925939e-08 -1.3505658e-07 -2.992368e-07 -389.44697 0 418900 -389.44697 -389.44697 5.8544113e-09 2.5462619e-08 -1.7048096e-08 9.1487119e-09 -389.44697 0 418956 -389.44697 -389.44697 -2.660938e-10 -1.3491582e-09 -4.4253417e-10 9.9341101e-10 -389.44697 0 Loop time of 0.669566 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446927608 -389.446968613 -389.446968613 Force two-norm initial, final = 0.11369 5.76789e-12 Force max component initial, final = 0.102423 1.60187e-12 Final line search alpha, max atom move = 1 1.60187e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57093 | 0.57093 | 0.57093 | 0.0 | 85.27 Neigh | 0.0091009 | 0.0091009 | 0.0091009 | 0.0 | 1.36 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 3.08 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.14 Other | | 0.06784 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418956 -389.41518 -389.41518 80.504023 88.011007 24.125999 129.37506 -389.41518 0 419000 -389.41615 -389.41615 1.0337903 -0.81871728 1.0494768 2.8706113 -389.41615 0 419100 -389.41616 -389.41616 0.014967184 0.021372324 -0.0099951063 0.033524334 -389.41616 0 419200 -389.41616 -389.41616 -0.012717638 0.012568431 -0.013251936 -0.03746941 -389.41616 0 419300 -389.41616 -389.41616 -0.00011684071 -0.0015520797 0.0021823197 -0.00098076218 -389.41616 0 419385 -389.41616 -389.41616 4.6652687e-07 -2.8866415e-06 -9.9835468e-06 1.4269769e-05 -389.41616 0 Loop time of 0.330805 on 1 procs for 429 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 = -389.415181009 -389.416158607 -389.416158607 Force two-norm initial, final = 0.228927 2.14332e-08 Force max component initial, final = 0.153613 1.69436e-08 Final line search alpha, max atom move = 1 1.69436e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27964 | 0.27964 | 0.27964 | 0.0 | 84.53 Neigh | 0.0068116 | 0.0068116 | 0.0068116 | 0.0 | 2.06 Comm | 0.01036 | 0.01036 | 0.01036 | 0.0 | 3.13 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.13 Other | | 0.03349 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419385 -389.35106 -389.35106 221.67672 184.00371 78.92868 402.09775 -389.35106 0 419400 -389.35389 -389.35389 3.9324439 3.9580734 26.173094 -18.333836 -389.35389 0 419500 -389.35411 -389.35411 -0.49769822 -0.22974091 -0.48730721 -0.77604654 -389.35411 0 419600 -389.35411 -389.35411 -0.073705993 -0.24645594 -0.10692303 0.13226099 -389.35411 0 419700 -389.35411 -389.35411 0.037059865 0.098558881 0.062839438 -0.050218723 -389.35411 0 419800 -389.35411 -389.35411 -0.0030768267 -0.0038076362 -0.0034101809 -0.0020126631 -389.35411 0 419874 -389.35411 -389.35411 0.00046012919 -0.001295282 0.0079161268 -0.0052404572 -389.35411 0 Loop time of 0.358507 on 1 procs for 489 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351064066 -389.354107701 -389.354107701 Force two-norm initial, final = 0.576988 1.40036e-05 Force max component initial, final = 0.477472 9.40237e-06 Final line search alpha, max atom move = 1 9.40237e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29765 | 0.29765 | 0.29765 | 0.0 | 83.02 Neigh | 0.01416 | 0.01416 | 0.01416 | 0.0 | 3.95 Comm | 0.011693 | 0.011693 | 0.011693 | 0.0 | 3.26 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.13 Other | | 0.03448 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419874 -389.26395 -389.26395 205.63398 75.222037 18.433727 523.24617 -389.26395 0 419900 -389.26799 -389.26799 -57.210086 -76.150519 -100.4501 4.9703652 -389.26799 0 420000 -389.26821 -389.26821 1.6036553 1.8953087 1.4346565 1.4810007 -389.26821 0 420100 -389.26822 -389.26822 0.12009637 0.036798379 0.03992871 0.28356201 -389.26822 0 420200 -389.26822 -389.26822 -0.31416253 -0.35012136 -0.27898468 -0.31338155 -389.26822 0 420298 -389.26822 -389.26822 0.00038451823 0.00074197179 -0.00076818041 0.0011797633 -389.26822 0 Loop time of 0.342568 on 1 procs for 424 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263945219 -389.268218625 -389.268218625 Force two-norm initial, final = 0.677683 2.19221e-06 Force max component initial, final = 0.621486 1.40107e-06 Final line search alpha, max atom move = 1 1.40107e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.267 | 0.267 | 0.267 | 0.0 | 77.94 Neigh | 0.03162 | 0.03162 | 0.03162 | 0.0 | 9.23 Comm | 0.011848 | 0.011848 | 0.011848 | 0.0 | 3.46 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.12 Other | | 0.0316 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420298 -389.16406 -389.16406 231.46077 35.612957 38.229364 620.53999 -389.16406 0 420300 -389.16443 -389.16443 -32.944422 31.247367 35.56598 -165.64661 -389.16443 0 420400 -389.16936 -389.16936 -3.1241635 -3.3947921 -2.2736374 -3.704061 -389.16936 0 420500 -389.16939 -389.16939 -0.47546749 0.10189887 -1.1985425 -0.32975885 -389.16939 0 420600 -389.1694 -389.1694 -0.77309838 -1.684385 -1.1977063 0.56279615 -389.1694 0 420700 -389.1694 -389.1694 -0.0018796503 0.0056446732 0.0045908451 -0.015874469 -389.1694 0 420779 -389.1694 -389.1694 0.000203528 -0.0019639191 0.0058153019 -0.0032407988 -389.1694 0 Loop time of 0.398163 on 1 procs for 481 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.164064627 -389.169396034 -389.169396034 Force two-norm initial, final = 0.789689 1.11464e-05 Force max component initial, final = 0.73724 6.91142e-06 Final line search alpha, max atom move = 1 6.91142e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30869 | 0.30869 | 0.30869 | 0.0 | 77.53 Neigh | 0.037399 | 0.037399 | 0.037399 | 0.0 | 9.39 Comm | 0.013818 | 0.013818 | 0.013818 | 0.0 | 3.47 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.12 Other | | 0.0377 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420779 -389.06099 -389.06099 271.23625 61.988759 72.457808 679.26219 -389.06099 0 420800 -389.06642 -389.06642 -69.80828 -33.916033 -80.208619 -95.300187 -389.06642 0 420900 -389.06693 -389.06693 -19.510886 -26.38208 -3.1098538 -29.040724 -389.06693 0 421000 -389.06695 -389.06695 -0.19862321 -0.49723661 -0.12224484 0.023611828 -389.06695 0 421100 -389.06695 -389.06695 -0.15848721 0.13296264 -0.79983065 0.19140638 -389.06695 0 421200 -389.06695 -389.06695 0.00058227326 0.0097375669 -0.013998581 0.0060078336 -389.06695 0 421300 -389.06695 -389.06695 1.1516135e-05 -8.1145732e-06 0.00022638884 -0.00018372586 -389.06695 0 421400 -389.06695 -389.06695 9.5443286e-08 -8.934889e-07 -2.3301273e-07 1.4128315e-06 -389.06695 0 Loop time of 0.481862 on 1 procs for 621 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 = -389.060994032 -389.066953525 -389.066953525 Force two-norm initial, final = 0.86183 2.01338e-09 Force max component initial, final = 0.807263 1.67878e-09 Final line search alpha, max atom move = 1 1.67878e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38271 | 0.38271 | 0.38271 | 0.0 | 79.42 Neigh | 0.036314 | 0.036314 | 0.036314 | 0.0 | 7.54 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 3.50 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.13 Other | | 0.04523 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421400 -388.9641 -388.9641 344.92012 183.17438 120.30933 731.27664 -388.9641 0 421500 -388.97088 -388.97088 6.0823795 4.2160865 8.4634504 5.5676018 -388.97088 0 421600 -388.97096 -388.97096 0.25816059 0.39523204 0.28906091 0.090188833 -388.97096 0 421700 -388.97096 -388.97096 0.084552845 0.40102733 0.033347431 -0.18071623 -388.97096 0 421800 -388.97096 -388.97096 0.011316848 -0.0032892878 0.066370395 -0.029130564 -388.97096 0 421900 -388.97096 -388.97096 0.00058962285 0.00054553516 0.00070024666 0.00052308672 -388.97096 0 422000 -388.97096 -388.97096 2.0932029e-06 5.3604222e-05 -5.7729251e-05 1.0404637e-05 -388.97096 0 422100 -388.97096 -388.97096 1.1512448e-05 8.465262e-06 1.6250276e-05 9.8218045e-06 -388.97096 0 422200 -388.97096 -388.97096 -1.9433297e-09 -1.1682808e-09 -4.8423762e-09 1.8066783e-10 -388.97096 0 422277 -388.97096 -388.97096 7.5254934e-09 8.5063899e-09 7.928177e-09 6.1419131e-09 -388.97096 0 Loop time of 0.701774 on 1 procs for 877 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964103043 -388.970958583 -388.970958583 Force two-norm initial, final = 0.949464 1.5714e-11 Force max component initial, final = 0.869443 1.01195e-11 Final line search alpha, max atom move = 1 1.01195e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57203 | 0.57203 | 0.57203 | 0.0 | 81.51 Neigh | 0.037185 | 0.037185 | 0.037185 | 0.0 | 5.30 Comm | 0.022905 | 0.022905 | 0.022905 | 0.0 | 3.26 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.13 Other | | 0.06856 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422277 -388.88464 -388.88464 412.0919 316.35184 164.25793 755.66592 -388.88464 0 422300 -388.89119 -388.89119 -54.192532 -104.50225 -128.35984 70.284491 -388.89119 0 422400 -388.89242 -388.89242 -32.887036 -47.983743 8.6569779 -59.334344 -388.89242 0 422500 -388.89247 -388.89247 1.2395388 1.2172451 1.1412756 1.3600959 -388.89247 0 422600 -388.89247 -388.89247 0.050643141 0.084442483 -0.033428178 0.10091512 -388.89247 0 422700 -388.89247 -388.89247 -0.01328119 0.00033554881 -0.0072535757 -0.032925544 -388.89247 0 422800 -388.89247 -388.89247 -0.016244129 -0.013920669 -0.01078137 -0.024030347 -388.89247 0 422900 -388.89247 -388.89247 -0.0035569656 -0.0036894532 -0.0035214755 -0.0034599682 -388.89247 0 422991 -388.89247 -388.89247 -0.00032743942 -0.00028149714 -0.00036311999 -0.00033770112 -388.89247 0 Loop time of 0.586277 on 1 procs for 714 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.88464019 -388.892467019 -388.892467019 Force two-norm initial, final = 1.02893 7.09127e-07 Force max component initial, final = 0.898981 4.32406e-07 Final line search alpha, max atom move = 1 4.32406e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46481 | 0.46481 | 0.46481 | 0.0 | 79.28 Neigh | 0.044777 | 0.044777 | 0.044777 | 0.0 | 7.64 Comm | 0.019751 | 0.019751 | 0.019751 | 0.0 | 3.37 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.13 Other | | 0.05606 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 122 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422991 -388.82627 -388.82627 272.09779 111.63026 106.36528 598.29782 -388.82627 0 423000 -388.82912 -388.82912 259.33376 349.0443 334.09545 94.861543 -388.82912 0 423100 -388.83178 -388.83178 -0.33274024 -0.65488216 -0.89116322 0.54782464 -388.83178 0 423200 -388.83183 -388.83183 0.39079826 2.6149353 -1.467498 0.024957411 -388.83183 0 423300 -388.83184 -388.83184 -0.61631485 -0.73649181 -0.50738131 -0.60507144 -388.83184 0 423400 -388.83184 -388.83184 0.04500454 0.093028623 0.20729596 -0.16531096 -388.83184 0 423500 -388.83184 -388.83184 -0.0022662545 -0.0021138928 -0.0018094678 -0.0028754028 -388.83184 0 423600 -388.83184 -388.83184 -6.1029783e-06 2.1125238e-06 2.9069567e-05 -4.9491025e-05 -388.83184 0 423700 -388.83184 -388.83184 -2.2361854e-06 -2.4558466e-06 -2.1667053e-06 -2.0860044e-06 -388.83184 0 423800 -388.83184 -388.83184 8.5757801e-09 1.4073714e-08 8.7038663e-09 2.9497602e-09 -388.83184 0 423866 -388.83184 -388.83184 -7.6851393e-10 -3.3542928e-09 -2.4977219e-09 3.546473e-09 -388.83184 0 Loop time of 0.682692 on 1 procs for 875 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 = -388.826271992 -388.831838716 -388.831838716 Force two-norm initial, final = 0.76173 1.28317e-11 Force max component initial, final = 0.712342 4.22153e-12 Final line search alpha, max atom move = 1 4.22153e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56346 | 0.56346 | 0.56346 | 0.0 | 82.54 Neigh | 0.029091 | 0.029091 | 0.029091 | 0.0 | 4.26 Comm | 0.021924 | 0.021924 | 0.021924 | 0.0 | 3.21 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.13 Other | | 0.06715 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423866 -388.78103 -388.78103 171.74855 116.82212 61.968847 336.45468 -388.78103 0 423900 -388.78318 -388.78318 16.017872 11.856356 10.730955 25.466306 -388.78318 0 424000 -388.78333 -388.78333 -0.19618756 1.3453268 -1.9558171 0.021927645 -388.78333 0 424100 -388.78334 -388.78334 0.027056908 0.014486037 0.056868797 0.0098158915 -388.78334 0 424200 -388.78334 -388.78334 -0.20246364 -0.25660239 -0.03451665 -0.31627187 -388.78334 0 424300 -388.78334 -388.78334 0.036619679 -0.032583167 0.065422847 0.077019356 -388.78334 0 424400 -388.78334 -388.78334 -0.0005739591 -0.00047894586 -0.00064558056 -0.00059735087 -388.78334 0 424500 -388.78334 -388.78334 8.7048949e-09 -3.407971e-07 1.1076697e-07 2.5614481e-07 -388.78334 0 424574 -388.78334 -388.78334 -3.2255999e-09 -4.5655202e-08 5.8851378e-09 3.0093264e-08 -388.78334 0 Loop time of 0.579679 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.781028831 -388.783339935 -388.783339935 Force two-norm initial, final = 0.454321 1.67871e-10 Force max component initial, final = 0.400845 5.44085e-11 Final line search alpha, max atom move = 1 5.44085e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4593 | 0.4593 | 0.4593 | 0.0 | 79.23 Neigh | 0.044645 | 0.044645 | 0.044645 | 0.0 | 7.70 Comm | 0.01948 | 0.01948 | 0.01948 | 0.0 | 3.36 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.13 Other | | 0.05534 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424574 -388.74637 -388.74637 190.04017 227.06241 57.655258 285.40285 -388.74637 0 424600 -388.74807 -388.74807 -136.06599 -129.36464 -145.22724 -133.60609 -388.74807 0 424700 -388.74829 -388.74829 -0.94315553 -9.1167481 -1.4857475 7.773029 -388.74829 0 424800 -388.74834 -388.74834 0.97952683 1.0463953 0.087084125 1.805101 -388.74834 0 424900 -388.74834 -388.74834 0.75325644 0.77982285 0.98471135 0.49523512 -388.74834 0 425000 -388.74834 -388.74834 0.00079734742 0.0034185798 0.00386005 -0.0048865875 -388.74834 0 425100 -388.74834 -388.74834 -0.01510656 -0.0066252084 -0.031599138 -0.0070953331 -388.74834 0 425200 -388.74834 -388.74834 0.019055303 0.046003769 0.0057861194 0.0053760189 -388.74834 0 425300 -388.74834 -388.74834 0.031027991 0.042504999 0.012385962 0.038193012 -388.74834 0 425400 -388.74834 -388.74834 -0.00050689357 -0.00046656662 -0.00052208625 -0.00053202783 -388.74834 0 425500 -388.74834 -388.74834 6.0179809e-08 -4.1608795e-07 6.7526236e-07 -7.8634986e-08 -388.74834 0 425600 -388.74834 -388.74834 3.4340637e-09 4.8850864e-09 1.2348046e-09 4.1823001e-09 -388.74834 0 425652 -388.74834 -388.74834 7.5231213e-10 2.3679999e-09 9.8709413e-10 -1.0981576e-09 -388.74834 0 Loop time of 0.796507 on 1 procs for 1078 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.746366007 -388.748338653 -388.748338653 Force two-norm initial, final = 0.456878 7.12977e-12 Force max component initial, final = 0.340145 2.82277e-12 Final line search alpha, max atom move = 1 2.82277e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65623 | 0.65623 | 0.65623 | 0.0 | 82.39 Neigh | 0.036688 | 0.036688 | 0.036688 | 0.0 | 4.61 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 3.24 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.14 Other | | 0.07649 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425652 -388.72887 -388.72887 189.50143 327.56665 47.38327 193.55439 -388.72887 0 425700 -388.72999 -388.72999 5.0642782 -6.9554778 13.324737 8.8235759 -388.72999 0 425800 -388.73007 -388.73007 -2.3321907 -1.8529878 -2.8917346 -2.2518498 -388.73007 0 425900 -388.73007 -388.73007 -0.001847852 0.0033159753 -0.001466506 -0.0073930254 -388.73007 0 426000 -388.73007 -388.73007 -0.0011901491 -0.014877324 0.018923691 -0.0076168149 -388.73007 0 426100 -388.73007 -388.73007 -1.6647612e-05 3.2225744e-05 -4.7332355e-05 -3.4836226e-05 -388.73007 0 426200 -388.73007 -388.73007 1.4914056e-08 4.1751957e-08 -2.3681929e-07 2.3980951e-07 -388.73007 0 426300 -388.73007 -388.73007 -1.0030714e-07 -9.5591875e-08 -1.0636649e-07 -9.8963053e-08 -388.73007 0 426400 -388.73007 -388.73007 -2.7556984e-10 -8.9624431e-10 -3.705885e-10 4.401233e-10 -388.73007 0 426411 -388.73007 -388.73007 -1.1297246e-09 -2.7082385e-10 -1.0505204e-09 -2.0678296e-09 -388.73007 0 Loop time of 0.549066 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.728870756 -388.730065759 -388.730065759 Force two-norm initial, final = 0.465174 2.9751e-12 Force max component initial, final = 0.39056 2.46589e-12 Final line search alpha, max atom move = 1 2.46589e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46892 | 0.46892 | 0.46892 | 0.0 | 85.40 Neigh | 0.0056438 | 0.0056438 | 0.0056438 | 0.0 | 1.03 Comm | 0.017308 | 0.017308 | 0.017308 | 0.0 | 3.15 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.14 Other | | 0.05627 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426411 -388.72439 -388.72439 0.80656172 15.762323 2.6090572 -15.951695 -388.72439 0 426500 -388.72441 -388.72441 0.087069047 0.091078131 -0.042507265 0.21263628 -388.72441 0 426600 -388.72441 -388.72441 0.037703522 0.046831601 0.072343996 -0.0060650317 -388.72441 0 426700 -388.72441 -388.72441 0.0053785789 0.0042039189 0.0021225761 0.0098092419 -388.72441 0 426723 -388.72441 -388.72441 -0.00082337635 -0.00061832661 -0.00077468732 -0.0010771151 -388.72441 0 Loop time of 0.221103 on 1 procs for 312 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.724388285 -388.724405159 -388.724405159 Force two-norm initial, final = 0.030629 2.43821e-06 Force max component initial, final = 0.0190271 1.28481e-06 Final line search alpha, max atom move = 1 1.28481e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1884 | 0.1884 | 0.1884 | 0.0 | 85.21 Neigh | 0.002593 | 0.002593 | 0.002593 | 0.0 | 1.17 Comm | 0.0071452 | 0.0071452 | 0.0071452 | 0.0 | 3.23 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.15 Other | | 0.02259 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 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 : 426723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426723 -388.72758 -388.72758 -54.155597 -15.628088 -44.968274 -101.87043 -388.72758 0 426800 -388.72774 -388.72774 -0.46634419 -0.50998337 -0.51930709 -0.36974212 -388.72774 0 426900 -388.72774 -388.72774 -0.62765988 -0.89026794 -0.41822599 -0.57448573 -388.72774 0 427000 -388.72774 -388.72774 -0.0028850812 -0.0049061473 -0.0015747544 -0.0021743419 -388.72774 0 427100 -388.72774 -388.72774 4.7299624e-05 0.0002806216 -0.00093118422 0.00079246149 -388.72774 0 427200 -388.72774 -388.72774 -2.1643204e-05 -2.2622205e-05 -2.2393228e-05 -1.9914179e-05 -388.72774 0 427263 -388.72774 -388.72774 -1.3193687e-06 -1.5385815e-06 -6.9754113e-07 -1.7219833e-06 -388.72774 0 Loop time of 0.413725 on 1 procs for 540 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 = -388.727584071 -388.727744512 -388.727744512 Force two-norm initial, final = 0.135953 2.88369e-09 Force max component initial, final = 0.121512 2.05407e-09 Final line search alpha, max atom move = 1 2.05407e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33529 | 0.33529 | 0.33529 | 0.0 | 81.04 Neigh | 0.023129 | 0.023129 | 0.023129 | 0.0 | 5.59 Comm | 0.013911 | 0.013911 | 0.013911 | 0.0 | 3.36 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.13 Other | | 0.04079 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427263 -388.74327 -388.74327 -233.48968 -324.52579 -89.603481 -286.33978 -388.74327 0 427300 -388.74477 -388.74477 15.979983 36.248603 3.056149 8.6351966 -388.74477 0 427400 -388.74499 -388.74499 0.4216422 -1.5882051 4.176824 -1.3236923 -388.74499 0 427500 -388.745 -388.745 -0.055724941 0.024290891 -0.12452611 -0.066939606 -388.745 0 427600 -388.745 -388.745 0.11504443 0.42203653 0.071761266 -0.14866452 -388.745 0 427700 -388.745 -388.745 -0.00062795711 -0.0012229617 0.0032368167 -0.0038977263 -388.745 0 427735 -388.745 -388.745 -0.0017574457 -0.0017301707 -0.0022838491 -0.0012583173 -388.745 0 Loop time of 0.388093 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.743267273 -388.745003421 -388.745003421 Force two-norm initial, final = 0.534791 3.82398e-06 Force max component initial, final = 0.387043 2.72202e-06 Final line search alpha, max atom move = 1 2.72202e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30266 | 0.30266 | 0.30266 | 0.0 | 77.99 Neigh | 0.034607 | 0.034607 | 0.034607 | 0.0 | 8.92 Comm | 0.013309 | 0.013309 | 0.013309 | 0.0 | 3.43 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.12 Other | | 0.03695 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 89 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427735 -388.77777 -388.77777 -227.16814 -238.63635 -93.605841 -349.26222 -388.77777 0 427800 -388.78005 -388.78005 -22.429641 -26.242731 -22.72129 -18.324904 -388.78005 0 427900 -388.78013 -388.78013 2.0919712 3.5434253 0.83348969 1.8989986 -388.78013 0 428000 -388.78013 -388.78013 0.076160528 0.32270522 -0.0095577775 -0.084665863 -388.78013 0 428100 -388.78013 -388.78013 0.061801406 0.032507256 0.11933103 0.033565937 -388.78013 0 428200 -388.78013 -388.78013 0.15653476 0.23476441 0.14760264 0.087237229 -388.78013 0 428300 -388.78013 -388.78013 0.051336433 0.044152423 0.056144203 0.053712672 -388.78013 0 428400 -388.78013 -388.78013 0.018629403 0.011659151 0.019682836 0.024546221 -388.78013 0 428500 -388.78013 -388.78013 0.00055919506 -0.00011401585 0.0007169397 0.0010746613 -388.78013 0 428600 -388.78013 -388.78013 1.5310268e-07 2.3280318e-06 6.867084e-07 -2.5554322e-06 -388.78013 0 428612 -388.78013 -388.78013 -1.8465347e-07 6.8714646e-07 3.6612569e-07 -1.6072326e-06 -388.78013 0 Loop time of 0.650967 on 1 procs for 877 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.777768754 -388.780131449 -388.780131449 Force two-norm initial, final = 0.531147 3.52916e-09 Force max component initial, final = 0.416341 1.91584e-09 Final line search alpha, max atom move = 1 1.91584e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52802 | 0.52802 | 0.52802 | 0.0 | 81.11 Neigh | 0.038343 | 0.038343 | 0.038343 | 0.0 | 5.89 Comm | 0.021403 | 0.021403 | 0.021403 | 0.0 | 3.29 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.13 Other | | 0.06218 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428612 -388.82679 -388.82679 -191.81264 -117.17912 -90.841929 -367.41688 -388.82679 0 428700 -388.82925 -388.82925 -16.066347 -13.976266 -13.892089 -20.330687 -388.82925 0 428800 -388.82927 -388.82927 0.68508227 0.84013672 0.96538031 0.24972978 -388.82927 0 428900 -388.82927 -388.82927 1.1616924 0.64593247 0.98537526 1.8537696 -388.82927 0 429000 -388.82927 -388.82927 -0.071059973 -0.13664589 0.16420345 -0.24073748 -388.82927 0 429100 -388.82927 -388.82927 -0.077388906 -0.051083392 -0.094219222 -0.086864104 -388.82927 0 429200 -388.82927 -388.82927 -0.020044613 -0.03273541 -0.071722172 0.044323742 -388.82927 0 429300 -388.82927 -388.82927 -0.046638277 -0.057125304 -0.0475918 -0.035197725 -388.82927 0 429400 -388.82927 -388.82927 0.00090104799 0.00063923956 -0.0078471479 0.0099110523 -388.82927 0 429500 -388.82927 -388.82927 3.1925744e-06 4.4197739e-06 1.6989005e-05 -1.1831056e-05 -388.82927 0 429600 -388.82927 -388.82927 -3.0992085e-07 4.2570715e-07 -7.3757499e-07 -6.1789471e-07 -388.82927 0 429700 -388.82927 -388.82927 4.6809315e-08 -9.7215411e-08 1.1526838e-07 1.2237498e-07 -388.82927 0 429800 -388.82927 -388.82927 9.6840952e-10 1.4300022e-09 1.2040615e-09 2.7116492e-10 -388.82927 0 Loop time of 0.921374 on 1 procs for 1188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.826794921 -388.829273772 -388.829273772 Force two-norm initial, final = 0.492879 3.95057e-12 Force max component initial, final = 0.437788 1.70332e-12 Final line search alpha, max atom move = 1 1.70332e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76141 | 0.76141 | 0.76141 | 0.0 | 82.64 Neigh | 0.036651 | 0.036651 | 0.036651 | 0.0 | 3.98 Comm | 0.029888 | 0.029888 | 0.029888 | 0.0 | 3.24 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.13 Other | | 0.09199 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429800 -388.88594 -388.88594 -199.66652 -98.454867 -89.695702 -410.849 -388.88594 0 429900 -388.88896 -388.88896 -0.99744426 -0.57634246 -6.1150136 3.6990233 -388.88896 0 430000 -388.88898 -388.88898 0.49950597 0.47006365 0.4571306 0.57132367 -388.88898 0 430100 -388.88898 -388.88898 0.60733948 1.5781425 -0.67466957 0.91854551 -388.88898 0 430200 -388.88898 -388.88898 0.0015608438 0.036650962 -0.011380959 -0.020587472 -388.88898 0 430300 -388.88898 -388.88898 -0.011191752 -0.085906094 0.066466909 -0.01413607 -388.88898 0 430400 -388.88898 -388.88898 -0.024166304 -0.062436258 -0.016365241 0.006302587 -388.88898 0 430500 -388.88898 -388.88898 -0.0034150092 0.0033699015 0.048664064 -0.062278994 -388.88898 0 430600 -388.88898 -388.88898 0.0037986652 0.0066763759 0.0020571369 0.0026624827 -388.88898 0 430653 -388.88898 -388.88898 6.823836e-07 9.2538808e-06 1.2515597e-06 -8.4582897e-06 -388.88898 0 Loop time of 0.657737 on 1 procs for 853 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.885935476 -388.888980407 -388.888980407 Force two-norm initial, final = 0.540567 1.20073e-07 Force max component initial, final = 0.489362 2.21389e-08 Final line search alpha, max atom move = 1 2.21389e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54033 | 0.54033 | 0.54033 | 0.0 | 82.15 Neigh | 0.028754 | 0.028754 | 0.028754 | 0.0 | 4.37 Comm | 0.021555 | 0.021555 | 0.021555 | 0.0 | 3.28 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.14 Other | | 0.06599 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430653 -388.95583 -388.95583 -303.38976 -267.97223 -125.34094 -516.85611 -388.95583 0 430700 -388.96032 -388.96032 4.2735718 -1.6357685 2.3433134 12.113171 -388.96032 0 430800 -388.96054 -388.96054 0.091261863 0.73103687 -0.56960244 0.11235116 -388.96054 0 430900 -388.96056 -388.96056 -1.5484975 -4.2981925 -0.086443891 -0.26085613 -388.96056 0 431000 -388.96056 -388.96056 -0.20375238 -0.50732743 -0.00038518204 -0.10354454 -388.96056 0 431100 -388.96056 -388.96056 -0.22516783 -0.16379567 -0.38516317 -0.12654464 -388.96056 0 431200 -388.96056 -388.96056 -0.11640709 -0.21957115 0.097874091 -0.22752422 -388.96056 0 431300 -388.96056 -388.96056 -0.13507535 -0.18695074 -0.16772779 -0.050547507 -388.96056 0 431400 -388.96056 -388.96056 0.020255434 0.020051422 0.017852106 0.022862774 -388.96056 0 431500 -388.96056 -388.96056 -3.9686941e-05 3.6154655e-05 -0.00058564443 0.00043042895 -388.96056 0 431600 -388.96056 -388.96056 -0.00012136955 -0.00010996647 -0.00012195139 -0.00013219079 -388.96056 0 431700 -388.96056 -388.96056 3.863108e-06 2.9058221e-07 2.8661241e-05 -1.7362499e-05 -388.96056 0 431800 -388.96056 -388.96056 3.6184593e-08 2.6695472e-07 -2.6524734e-08 -1.3187621e-07 -388.96056 0 431900 -388.96056 -388.96056 -1.3623341e-08 -1.0561183e-08 -2.0496714e-08 -9.8121266e-09 -388.96056 0 431984 -388.96056 -388.96056 6.4009812e-10 -6.6765405e-10 1.3483864e-09 1.239562e-09 -388.96056 0 Loop time of 1.01073 on 1 procs for 1331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.955826884 -388.960555638 -388.960555638 Force two-norm initial, final = 0.739856 3.161e-12 Force max component initial, final = 0.615406 1.60453e-12 Final line search alpha, max atom move = 1 1.60453e-12 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83108 | 0.83108 | 0.83108 | 0.0 | 82.23 Neigh | 0.0458 | 0.0458 | 0.0458 | 0.0 | 4.53 Comm | 0.032943 | 0.032943 | 0.032943 | 0.0 | 3.26 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.13 Other | | 0.09937 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 113 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431984 -389.04074 -389.04074 -281.45408 -215.96005 -102.07666 -526.32554 -389.04074 0 432000 -389.04513 -389.04513 -149.30232 -210.16803 -257.09273 19.353786 -389.04513 0 432100 -389.04612 -389.04612 -10.37344 -7.8944494 -12.93508 -10.290792 -389.04612 0 432200 -389.04613 -389.04613 0.12584153 -0.14906354 0.088300961 0.43828717 -389.04613 0 432300 -389.04613 -389.04613 0.16648136 0.34333133 0.30488754 -0.14877478 -389.04613 0 432400 -389.04613 -389.04613 -0.2110268 -0.068319641 -0.47398714 -0.090773623 -389.04613 0 432500 -389.04613 -389.04613 0.0043006824 0.0028564754 0.0066560151 0.0033895566 -389.04613 0 432600 -389.04613 -389.04613 0.012003981 0.01644829 0.024504189 -0.0049405346 -389.04613 0 432653 -389.04613 -389.04613 -0.018743155 -0.014621794 -0.033783906 -0.0078237639 -389.04613 0 Loop time of 0.508348 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.040743116 -389.046131379 -389.046131379 Force two-norm initial, final = 0.723914 4.61572e-05 Force max component initial, final = 0.626359 4.01772e-05 Final line search alpha, max atom move = 1 4.01772e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42345 | 0.42345 | 0.42345 | 0.0 | 83.30 Neigh | 0.01667 | 0.01667 | 0.01667 | 0.0 | 3.28 Comm | 0.016387 | 0.016387 | 0.016387 | 0.0 | 3.22 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.12 Other | | 0.05108 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432653 -389.13732 -389.13732 -329.28474 -151.40503 -61.28636 -775.16284 -389.13732 0 432700 -389.14432 -389.14432 19.234454 20.021004 20.340112 17.342247 -389.14432 0 432800 -389.14496 -389.14496 -0.7113258 -6.2599579 3.6629773 0.46300323 -389.14496 0 432900 -389.14497 -389.14497 0.78122966 1.060096 0.65113704 0.63245595 -389.14497 0 433000 -389.14497 -389.14497 0.043261599 0.10187431 -0.09203134 0.11994183 -389.14497 0 433100 -389.14497 -389.14497 0.0017288073 0.0023932534 0.0035593228 -0.00076615448 -389.14497 0 433200 -389.14497 -389.14497 0.00015854429 0.00018517911 0.00023073067 5.9723089e-05 -389.14497 0 433300 -389.14497 -389.14497 -2.0264275e-06 2.2960965e-05 -3.745396e-06 -2.5294852e-05 -389.14497 0 433400 -389.14497 -389.14497 1.5365645e-07 1.7692739e-07 1.1062117e-06 -8.2216972e-07 -389.14497 0 433500 -389.14497 -389.14497 4.1644618e-09 2.8582194e-09 4.2261886e-09 5.4089776e-09 -389.14497 0 433529 -389.14497 -389.14497 -2.8721214e-09 -2.2874447e-08 -7.8866998e-10 1.5046753e-08 -389.14497 0 Loop time of 0.719437 on 1 procs for 876 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137320609 -389.144970185 -389.144970185 Force two-norm initial, final = 0.974722 3.40951e-11 Force max component initial, final = 0.92197 2.71887e-11 Final line search alpha, max atom move = 1 2.71887e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57242 | 0.57242 | 0.57242 | 0.0 | 79.57 Neigh | 0.050892 | 0.050892 | 0.050892 | 0.0 | 7.07 Comm | 0.024607 | 0.024607 | 0.024607 | 0.0 | 3.42 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.13 Other | | 0.07037 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 134 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433529 -389.24115 -389.24115 -259.76255 -64.370029 -29.541108 -685.3765 -389.24115 0 433600 -389.24725 -389.24725 -14.942924 11.104733 1.2431002 -57.176604 -389.24725 0 433700 -389.24739 -389.24739 -0.20602289 -1.8188335 -0.058266982 1.2590318 -389.24739 0 433800 -389.24739 -389.24739 -0.40769142 -0.43062103 -0.39381346 -0.39863977 -389.24739 0 433900 -389.24739 -389.24739 -0.0039306792 0.012942051 0.0044367135 -0.029170802 -389.24739 0 433939 -389.24739 -389.24739 0.0036521522 0.0039412973 0.0046478875 0.0023672719 -389.24739 0 Loop time of 0.368845 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241153344 -389.247391219 -389.247391219 Force two-norm initial, final = 0.856155 1.28924e-05 Force max component initial, final = 0.81469 5.52186e-06 Final line search alpha, max atom move = 1 5.52186e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27618 | 0.27618 | 0.27618 | 0.0 | 74.88 Neigh | 0.043753 | 0.043753 | 0.043753 | 0.0 | 11.86 Comm | 0.013439 | 0.013439 | 0.013439 | 0.0 | 3.64 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.11 Other | | 0.03495 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 108 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433939 -389.33711 -389.33711 -232.52594 -85.647236 -45.103155 -566.82744 -389.33711 0 434000 -389.34174 -389.34174 -2.5106693 -2.4504885 -4.8485304 -0.23298903 -389.34174 0 434100 -389.34184 -389.34184 -2.6748258 -1.4852819 -3.5035119 -3.0356836 -389.34184 0 434200 -389.34184 -389.34184 1.3766425 2.7288655 2.8565027 -1.4554408 -389.34184 0 434300 -389.34184 -389.34184 -0.070067002 -0.62366436 0.15844811 0.25501524 -389.34184 0 434400 -389.34184 -389.34184 -0.020384955 -0.021817773 -0.038931936 -0.00040515626 -389.34184 0 434500 -389.34184 -389.34184 -0.0076313373 0.014233214 -0.0020858702 -0.035041356 -389.34184 0 434600 -389.34184 -389.34184 0.0067968709 0.0069704162 0.0014515427 0.011968654 -389.34184 0 434700 -389.34184 -389.34184 -0.001884127 -0.002278985 -0.0025255907 -0.00084780522 -389.34184 0 434800 -389.34184 -389.34184 -4.7459039e-08 -2.62191e-09 -3.8698801e-08 -1.0105641e-07 -389.34184 0 434869 -389.34184 -389.34184 -3.9432288e-09 -4.944296e-09 -2.0804769e-09 -4.8049135e-09 -389.34184 0 Loop time of 0.700968 on 1 procs for 930 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337112028 -389.341842794 -389.341842794 Force two-norm initial, final = 0.722819 2.48694e-11 Force max component initial, final = 0.673488 5.97782e-12 Final line search alpha, max atom move = 1 5.97782e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57817 | 0.57817 | 0.57817 | 0.0 | 82.48 Neigh | 0.029234 | 0.029234 | 0.029234 | 0.0 | 4.17 Comm | 0.022802 | 0.022802 | 0.022802 | 0.0 | 3.25 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.13 Other | | 0.0697 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434869 -389.41273 -389.41273 -212.22055 -129.93238 -88.492785 -418.23648 -389.41273 0 434900 -389.41574 -389.41574 -49.398913 -84.68002 17.115528 -80.632246 -389.41574 0 435000 -389.41593 -389.41593 13.727925 9.589938 8.7435585 22.850277 -389.41593 0 435100 -389.41595 -389.41595 -4.9580714 -9.8110798 -0.66131184 -4.4018224 -389.41595 0 435200 -389.41595 -389.41595 0.011468191 0.20011488 -0.2799967 0.11428639 -389.41595 0 435300 -389.41595 -389.41595 -0.074768269 0.16253479 -0.1193765 -0.2674631 -389.41595 0 435400 -389.41595 -389.41595 -0.032776547 -0.069751547 0.006655745 -0.03523384 -389.41595 0 435500 -389.41595 -389.41595 -0.013724144 0.00063009425 -0.035721922 -0.0060806035 -389.41595 0 435600 -389.41595 -389.41595 -0.027092692 -0.031999535 -0.022246886 -0.027031655 -389.41595 0 435700 -389.41595 -389.41595 0.00039192192 0.00035482625 0.0004452294 0.0003757101 -389.41595 0 435800 -389.41595 -389.41595 2.808001e-06 -5.8719255e-06 1.611866e-06 1.2684063e-05 -389.41595 0 435899 -389.41595 -389.41595 -1.5717139e-08 -2.7003269e-08 6.497724e-09 -2.6645871e-08 -389.41595 0 Loop time of 0.768711 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412726304 -389.415951274 -389.415951274 Force two-norm initial, final = 0.566921 5.1269e-11 Force max component initial, final = 0.496781 3.20632e-11 Final line search alpha, max atom move = 1 3.20632e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64325 | 0.64325 | 0.64325 | 0.0 | 83.68 Neigh | 0.022507 | 0.022507 | 0.022507 | 0.0 | 2.93 Comm | 0.025034 | 0.025034 | 0.025034 | 0.0 | 3.26 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.13 Other | | 0.07672 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435899 -389.46075 -389.46075 -86.845644 -27.001877 -44.280999 -189.25405 -389.46075 0 435900 -389.46077 -389.46077 62.925642 94.566612 85.632213 8.5781006 -389.46077 0 436000 -389.46192 -389.46192 -2.8253656 -4.0259096 -1.62799 -2.8221972 -389.46192 0 436100 -389.46192 -389.46192 -0.013528007 0.087209815 -0.025785037 -0.1020088 -389.46192 0 436200 -389.46192 -389.46192 -0.067451435 -0.072823161 -0.063397787 -0.066133358 -389.46192 0 436300 -389.46192 -389.46192 2.0156183e-05 -0.0015552601 0.00089662193 0.00071910672 -389.46192 0 436400 -389.46192 -389.46192 -3.011689e-06 -2.7080747e-05 2.1558741e-05 -3.51306e-06 -389.46192 0 436500 -389.46192 -389.46192 8.8324966e-09 -1.3003046e-07 6.333463e-08 9.3193317e-08 -389.46192 0 436531 -389.46192 -389.46192 -7.4932288e-07 -7.3603086e-08 -7.3442497e-07 -1.4399406e-06 -389.46192 0 Loop time of 0.514402 on 1 procs for 632 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46074521 -389.461924939 -389.461924939 Force two-norm initial, final = 0.264281 1.92704e-09 Force max component initial, final = 0.22473 1.70997e-09 Final line search alpha, max atom move = 1 1.70997e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4211 | 0.4211 | 0.4211 | 0.0 | 81.86 Neigh | 0.023007 | 0.023007 | 0.023007 | 0.0 | 4.47 Comm | 0.016826 | 0.016826 | 0.016826 | 0.0 | 3.27 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.13 Other | | 0.05268 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 56 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436531 -389.4747 -389.4747 19.238223 67.529128 11.974219 -21.788679 -389.4747 0 436600 -389.47473 -389.47473 -0.05589838 -0.005644718 -0.11912629 -0.042924137 -389.47473 0 436700 -389.47473 -389.47473 -0.0010542642 0.017035888 -0.014778832 -0.0054198496 -389.47473 0 436800 -389.47473 -389.47473 -0.00097194002 -0.0010872292 -0.0010728849 -0.000755706 -389.47473 0 436900 -389.47473 -389.47473 -2.2506778e-06 -2.3950799e-06 -2.2650754e-06 -2.0918782e-06 -389.47473 0 436981 -389.47473 -389.47473 1.0460086e-08 1.8129865e-08 1.2856849e-08 3.9354423e-10 -389.47473 0 Loop time of 0.330952 on 1 procs for 450 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474698537 -389.474726134 -389.474726134 Force two-norm initial, final = 0.0873619 3.74716e-11 Force max component initial, final = 0.0801766 2.1524e-11 Final line search alpha, max atom move = 1 2.1524e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2827 | 0.2827 | 0.2827 | 0.0 | 85.42 Neigh | 0.003659 | 0.003659 | 0.003659 | 0.0 | 1.11 Comm | 0.010254 | 0.010254 | 0.010254 | 0.0 | 3.10 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.13 Other | | 0.03384 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436981 -389.45362 -389.45362 -14.452329 38.813396 -88.177971 6.0075894 -389.45362 0 437000 -389.45405 -389.45405 -1.909694 6.2621243 0.4053746 -12.396581 -389.45405 0 437100 -389.45405 -389.45405 -0.016817202 -0.020544815 0.031935584 -0.061842375 -389.45405 0 437200 -389.45405 -389.45405 -0.0018283668 -0.0058435781 0.0024983127 -0.0021398349 -389.45405 0 437239 -389.45405 -389.45405 0.0076506649 0.0083841215 0.0087397745 0.0058280986 -389.45405 0 Loop time of 0.193627 on 1 procs for 258 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 = -389.453616166 -389.454048182 -389.454048182 Force two-norm initial, final = 0.14505 1.904e-05 Force max component initial, final = 0.104694 1.03774e-05 Final line search alpha, max atom move = 1 1.03774e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16536 | 0.16536 | 0.16536 | 0.0 | 85.40 Neigh | 0.0017231 | 0.0017231 | 0.0017231 | 0.0 | 0.89 Comm | 0.0060375 | 0.0060375 | 0.0060375 | 0.0 | 3.12 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.15 Other | | 0.02015 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 437239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437239 -389.40297 -389.40297 97.707246 82.021711 -39.890434 250.99046 -389.40297 0 437300 -389.40467 -389.40467 3.3245596 13.684415 -1.1520213 -2.558715 -389.40467 0 437400 -389.40469 -389.40469 -0.16884421 -0.01086958 -0.39140681 -0.10425623 -389.40469 0 437500 -389.40469 -389.40469 0.061440002 0.055450638 0.053899952 0.074969417 -389.40469 0 437600 -389.40469 -389.40469 -0.01578889 0.022628368 -0.40165263 0.33165759 -389.40469 0 437700 -389.40469 -389.40469 0.0013553021 -0.010642978 0.014253684 0.00045519945 -389.40469 0 437800 -389.40469 -389.40469 -2.4092545e-05 0.00012814661 -3.7445954e-05 -0.00016297829 -389.40469 0 437900 -389.40469 -389.40469 2.8207243e-06 5.9252823e-06 4.9946512e-07 2.0374254e-06 -389.40469 0 437964 -389.40469 -389.40469 1.6000617e-08 2.7777755e-08 -5.6383303e-09 2.5862427e-08 -389.40469 0 Loop time of 0.552039 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 = -389.402966755 -389.404686933 -389.404686933 Force two-norm initial, final = 0.357438 6.949e-10 Force max component initial, final = 0.297999 1.43917e-10 Final line search alpha, max atom move = 1 1.43917e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45731 | 0.45731 | 0.45731 | 0.0 | 82.84 Neigh | 0.020092 | 0.020092 | 0.020092 | 0.0 | 3.64 Comm | 0.018078 | 0.018078 | 0.018078 | 0.0 | 3.27 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.15 Other | | 0.05558 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437964 -389.33057 -389.33057 155.51741 47.736884 18.538921 400.27641 -389.33057 0 438000 -389.33334 -389.33334 7.6315705 34.059445 -32.412386 21.247652 -389.33334 0 438100 -389.33345 -389.33345 -0.16831753 -0.019423385 -0.99364247 0.50811325 -389.33345 0 438200 -389.33346 -389.33346 -0.018055967 0.10556822 -0.0086865967 -0.15104952 -389.33346 0 438300 -389.33346 -389.33346 0.0001158744 0.0007277319 -0.001398523 0.0010184143 -389.33346 0 438400 -389.33346 -389.33346 9.0021993e-05 0.00056795337 -0.00039877839 0.000100891 -389.33346 0 438500 -389.33346 -389.33346 4.1959609e-07 2.1244141e-06 -1.2752193e-06 4.0959344e-07 -389.33346 0 438600 -389.33346 -389.33346 5.5401335e-08 7.1477814e-08 6.0208098e-08 3.4518094e-08 -389.33346 0 438628 -389.33346 -389.33346 6.9090592e-09 -6.3460576e-09 4.0117833e-08 -1.3044598e-08 -389.33346 0 Loop time of 0.490055 on 1 procs for 664 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 = -389.330572992 -389.333455564 -389.333455564 Force two-norm initial, final = 0.522218 5.18988e-11 Force max component initial, final = 0.475312 4.76496e-11 Final line search alpha, max atom move = 1 4.76496e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40204 | 0.40204 | 0.40204 | 0.0 | 82.04 Neigh | 0.022584 | 0.022584 | 0.022584 | 0.0 | 4.61 Comm | 0.016465 | 0.016465 | 0.016465 | 0.0 | 3.36 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.12 Other | | 0.04822 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438628 -389.24489 -389.24489 203.0966 35.099664 64.458642 509.7315 -389.24489 0 438700 -389.24868 -389.24868 -10.672728 -9.988334 -11.776257 -10.253592 -389.24868 0 438800 -389.24878 -389.24878 -1.8793058 -1.6526999 -2.1216302 -1.8635874 -389.24878 0 438900 -389.24878 -389.24878 0.32384534 -0.54024696 0.34886548 1.1629175 -389.24878 0 439000 -389.24878 -389.24878 -0.02615226 -0.035014943 -0.044876428 0.0014345904 -389.24878 0 439100 -389.24878 -389.24878 0.001612548 0.054421461 -0.040778667 -0.0088051501 -389.24878 0 439200 -389.24878 -389.24878 -0.0046618854 -0.029574904 0.07403146 -0.058442212 -389.24878 0 439300 -389.24878 -389.24878 -0.00073759828 -0.013769447 0.013374873 -0.0018182209 -389.24878 0 439339 -389.24878 -389.24878 0.00020062587 -0.0040565765 0.0053797182 -0.00072126406 -389.24878 0 Loop time of 0.562294 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 = energy tolerance Energy initial, next-to-last, final = -389.244891454 -389.248777322 -389.248777322 Force two-norm initial, final = 0.654933 1.03009e-05 Force max component initial, final = 0.60542 6.39151e-06 Final line search alpha, max atom move = 1 6.39151e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46207 | 0.46207 | 0.46207 | 0.0 | 82.18 Neigh | 0.024848 | 0.024848 | 0.024848 | 0.0 | 4.42 Comm | 0.018351 | 0.018351 | 0.018351 | 0.0 | 3.26 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.12 Other | | 0.05619 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439339 -389.19334 -389.19334 145.42352 9.1385905 79.083372 348.04859 -389.19334 0 439400 -389.19479 -389.19479 -2.7377216 -5.2291586 -7.5104292 4.5264228 -389.19479 0 439500 -389.19486 -389.19486 0.020660585 0.45414808 0.16379528 -0.5559616 -389.19486 0 439600 -389.19486 -389.19486 -0.2088381 -0.023030436 -0.72034231 0.11685844 -389.19486 0 439700 -389.19486 -389.19486 -0.14566834 -0.13427533 -0.13961595 -0.16311374 -389.19486 0 439800 -389.19486 -389.19486 -0.00065164485 -0.020052371 0.0060261009 0.012071335 -389.19486 0 439900 -389.19486 -389.19486 -5.3718804e-06 -5.0686516e-06 -1.1633049e-05 5.860597e-07 -389.19486 0 440000 -389.19486 -389.19486 -1.71319e-06 -1.3934121e-06 -2.4504554e-06 -1.2957023e-06 -389.19486 0 440032 -389.19486 -389.19486 -8.1862512e-09 -2.191339e-08 -2.5090772e-08 2.2445408e-08 -389.19486 0 Loop time of 0.549696 on 1 procs for 693 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.193344537 -389.194855596 -389.194855596 Force two-norm initial, final = 0.44623 2.28559e-10 Force max component initial, final = 0.413509 6.1386e-11 Final line search alpha, max atom move = 1 6.1386e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44553 | 0.44553 | 0.44553 | 0.0 | 81.05 Neigh | 0.030261 | 0.030261 | 0.030261 | 0.0 | 5.51 Comm | 0.018649 | 0.018649 | 0.018649 | 0.0 | 3.39 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.13 Other | | 0.05439 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440032 -389.09534 -389.09534 270.08489 74.833025 116.99152 618.43011 -389.09534 0 440100 -389.10032 -389.10032 -2.7279288 -2.0399415 -1.6293988 -4.514446 -389.10032 0 440200 -389.10039 -389.10039 -0.3277185 -0.86969462 -0.2179521 0.10449121 -389.10039 0 440300 -389.1004 -389.1004 -0.65239212 -0.02319957 -0.97434961 -0.95962719 -389.1004 0 440400 -389.1004 -389.1004 0.025351872 0.21249802 -0.13437358 -0.0020688318 -389.1004 0 440500 -389.1004 -389.1004 0.66848506 0.75104995 0.7178188 0.53658641 -389.1004 0 440600 -389.1004 -389.1004 0.042248355 -0.038769089 0.12237087 0.04314329 -389.1004 0 440700 -389.1004 -389.1004 0.069969648 -0.060859931 0.091096184 0.17967269 -389.1004 0 440800 -389.1004 -389.1004 0.031858765 0.020071502 0.051110727 0.024394067 -389.1004 0 440900 -389.1004 -389.1004 0.00038049638 0.00073670164 0.00014759827 0.00025718921 -389.1004 0 440913 -389.1004 -389.1004 -0.00040447774 -0.00033377767 -0.00041171703 -0.00046793852 -389.1004 0 Loop time of 0.712264 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 = -389.095344435 -389.100395704 -389.100395704 Force two-norm initial, final = 0.796258 1.80687e-06 Force max component initial, final = 0.734895 5.56001e-07 Final line search alpha, max atom move = 1 5.56001e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57985 | 0.57985 | 0.57985 | 0.0 | 81.41 Neigh | 0.037845 | 0.037845 | 0.037845 | 0.0 | 5.31 Comm | 0.023286 | 0.023286 | 0.023286 | 0.0 | 3.27 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.12 Other | | 0.07023 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 114 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440913 -389.00757 -389.00757 330.65098 184.3405 152.60979 655.00265 -389.00757 0 441000 -389.01311 -389.01311 13.236347 50.42561 -18.948129 8.2315604 -389.01311 0 441100 -389.01317 -389.01317 0.5781092 0.47507109 -0.06418237 1.3234389 -389.01317 0 441200 -389.01317 -389.01317 0.098826452 0.34314408 -0.045279003 -0.0013857229 -389.01317 0 441300 -389.01317 -389.01317 0.0059502742 -0.053907231 0.038877022 0.032881032 -389.01317 0 441398 -389.01317 -389.01317 0.00045693808 0.00016804833 0.0048325763 -0.0036298103 -389.01317 0 Loop time of 0.404796 on 1 procs for 485 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 = -389.007573734 -389.013169597 -389.013169597 Force two-norm initial, final = 0.867065 7.29688e-06 Force max component initial, final = 0.778668 5.74862e-06 Final line search alpha, max atom move = 1 5.74862e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30962 | 0.30962 | 0.30962 | 0.0 | 76.49 Neigh | 0.042776 | 0.042776 | 0.042776 | 0.0 | 10.57 Comm | 0.014133 | 0.014133 | 0.014133 | 0.0 | 3.49 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.12 Other | | 0.03773 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 106 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441398 -388.9364 -388.9364 345.71363 255.03622 152.87841 629.22628 -388.9364 0 441400 -388.9367 -388.9367 -23.452259 13.828139 50.726618 -134.91153 -388.9367 0 441500 -388.9416 -388.9416 -1.1197961 4.9469185 30.429384 -38.73569 -388.9416 0 441600 -388.94169 -388.94169 0.0059679761 -0.88719362 1.7966998 -0.89160222 -388.94169 0 441700 -388.94169 -388.94169 -0.21072278 -0.31844076 -0.10795474 -0.20577283 -388.94169 0 441800 -388.94169 -388.94169 0.04926257 0.034183042 -0.16860498 0.28220965 -388.94169 0 441900 -388.94169 -388.94169 0.011626407 0.015916841 0.0062855068 0.012676873 -388.94169 0 441911 -388.94169 -388.94169 -0.013528337 -0.012153515 -0.014803822 -0.013627674 -388.94169 0 Loop time of 0.411578 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.936395938 -388.941689202 -388.941689202 Force two-norm initial, final = 0.85843 3.04843e-05 Force max component initial, final = 0.748435 1.76219e-05 Final line search alpha, max atom move = 1 1.76219e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32292 | 0.32292 | 0.32292 | 0.0 | 78.46 Neigh | 0.03526 | 0.03526 | 0.03526 | 0.0 | 8.57 Comm | 0.014242 | 0.014242 | 0.014242 | 0.0 | 3.46 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.12 Other | | 0.03856 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441911 -388.88142 -388.88142 193.28343 29.338337 78.338787 472.17318 -388.88142 0 442000 -388.88455 -388.88455 -8.0088983 16.516167 -39.243137 -1.2997244 -388.88455 0 442100 -388.88465 -388.88465 -0.74663301 -4.9095238 2.8939177 -0.22429292 -388.88465 0 442200 -388.88466 -388.88466 0.58246577 1.0788049 0.24158609 0.42700637 -388.88466 0 442300 -388.88466 -388.88466 0.32209111 0.44278565 -0.0023216884 0.52580937 -388.88466 0 442400 -388.88466 -388.88466 0.2857241 0.26446005 0.33189024 0.26082202 -388.88466 0 442500 -388.88466 -388.88466 0.093490017 0.098967467 0.036769851 0.14473273 -388.88466 0 442600 -388.88466 -388.88466 0.25796575 0.23636383 0.26872754 0.2688059 -388.88466 0 442700 -388.88466 -388.88466 -0.04331919 -0.061480374 -0.071303356 0.0028261596 -388.88466 0 442800 -388.88466 -388.88466 -0.10904039 -0.11763136 -0.120023 -0.089466824 -388.88466 0 442900 -388.88466 -388.88466 -0.040894498 -0.044168157 -0.046279072 -0.032236266 -388.88466 0 443000 -388.88466 -388.88466 -0.018038056 -0.018298872 -0.01913482 -0.016680474 -388.88466 0 443100 -388.88466 -388.88466 0.00028502929 0.00030657795 0.00026664261 0.00028186729 -388.88466 0 443200 -388.88466 -388.88466 -1.2705659e-08 1.9765747e-07 1.4687366e-07 -3.8264811e-07 -388.88466 0 443300 -388.88466 -388.88466 -1.7350834e-08 1.6006729e-08 1.0877907e-07 -1.768383e-07 -388.88466 0 443400 -388.88466 -388.88466 1.80954e-09 8.6187432e-09 4.1015963e-09 -7.2917197e-09 -388.88466 0 443440 -388.88466 -388.88466 7.2906979e-10 2.7491477e-09 4.9658963e-10 -1.058528e-09 -388.88466 0 Loop time of 1.20119 on 1 procs for 1529 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.88142446 -388.884657017 -388.884657017 Force two-norm initial, final = 0.59306 6.48178e-12 Force max component initial, final = 0.561974 3.27383e-12 Final line search alpha, max atom move = 1 3.27383e-12 Iterations, force evaluations = 1529 3058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 83.54 Neigh | 0.035886 | 0.035886 | 0.035886 | 0.0 | 2.99 Comm | 0.038392 | 0.038392 | 0.038392 | 0.0 | 3.20 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.03 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.13 Other | | 0.1216 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443440 -388.83863 -388.83863 182.88456 77.797906 62.970989 407.88478 -388.83863 0 443500 -388.84114 -388.84114 14.425922 18.895178 23.993769 0.38881974 -388.84114 0 443600 -388.84129 -388.84129 -1.095145 -4.7498022 4.0389475 -2.5745804 -388.84129 0 443700 -388.8413 -388.8413 0.87216553 5.8396663 0.13156784 -3.3547376 -388.8413 0 443800 -388.8413 -388.8413 -0.01629584 -0.019368956 -0.0097576311 -0.019760932 -388.8413 0 443900 -388.8413 -388.8413 0.020114826 0.018789939 0.021548568 0.020005971 -388.8413 0 444000 -388.8413 -388.8413 -0.00025259282 -0.00033099656 -0.00010606227 -0.00032071965 -388.8413 0 444087 -388.8413 -388.8413 -1.885101e-08 2.8551255e-06 1.4410809e-06 -4.3527595e-06 -388.8413 0 Loop time of 0.499275 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.838625222 -388.841300912 -388.841300912 Force two-norm initial, final = 0.516345 7.54276e-09 Force max component initial, final = 0.485681 5.18215e-09 Final line search alpha, max atom move = 1 5.18215e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40331 | 0.40331 | 0.40331 | 0.0 | 80.78 Neigh | 0.030688 | 0.030688 | 0.030688 | 0.0 | 6.15 Comm | 0.016462 | 0.016462 | 0.016462 | 0.0 | 3.30 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.14 Other | | 0.048 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444087 -388.81233 -388.81233 142.96491 207.99652 27.460845 193.43737 -388.81233 0 444100 -388.81309 -388.81309 -15.512182 -49.85273 11.666814 -8.3506293 -388.81309 0 444200 -388.81329 -388.81329 -0.86959434 -2.5469085 0.34708906 -0.40896356 -388.81329 0 444300 -388.8133 -388.8133 -0.55567762 -0.51392624 -1.1564965 0.0033898828 -388.8133 0 444400 -388.8133 -388.8133 -0.0018477013 0.0093575872 -0.016749364 0.0018486724 -388.8133 0 444500 -388.8133 -388.8133 -0.0028468407 -0.003578472 -0.0024530521 -0.002508998 -388.8133 0 444600 -388.8133 -388.8133 2.9047216e-05 2.4638893e-05 2.1844004e-05 4.0658753e-05 -388.8133 0 444700 -388.8133 -388.8133 -1.4325561e-09 -6.9735654e-09 9.7577444e-10 1.7001227e-09 -388.8133 0 444711 -388.8133 -388.8133 -4.6488988e-08 -2.9426317e-07 5.5140375e-08 9.965583e-08 -388.8133 0 Loop time of 0.494316 on 1 procs for 624 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 = -388.812325538 -388.81329792 -388.81329792 Force two-norm initial, final = 0.352403 3.77859e-10 Force max component initial, final = 0.247784 3.50569e-10 Final line search alpha, max atom move = 1 3.50569e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41206 | 0.41206 | 0.41206 | 0.0 | 83.36 Neigh | 0.014375 | 0.014375 | 0.014375 | 0.0 | 2.91 Comm | 0.015982 | 0.015982 | 0.015982 | 0.0 | 3.23 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.14 Other | | 0.05108 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 37 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444711 -388.80156 -388.80156 99.112644 195.91697 12.71702 88.703945 -388.80156 0 444800 -388.80186 -388.80186 -2.7304176 -2.2363436 -3.002884 -2.9520252 -388.80186 0 444900 -388.80186 -388.80186 0.032593811 -0.0058413003 0.20589206 -0.10226932 -388.80186 0 445000 -388.80186 -388.80186 0.070960129 0.048115975 -0.0035254544 0.16828987 -388.80186 0 445100 -388.80186 -388.80186 -0.00020553921 0.0020208419 -0.0015686585 -0.001068801 -388.80186 0 445200 -388.80186 -388.80186 -0.00010410155 -0.00015669827 0.00094214664 -0.001097753 -388.80186 0 445300 -388.80186 -388.80186 -2.2322177e-07 -7.1504172e-07 -5.563681e-07 6.0174451e-07 -388.80186 0 445400 -388.80186 -388.80186 -1.0011576e-07 -9.1318542e-08 -1.0535432e-07 -1.0367442e-07 -388.80186 0 445500 -388.80186 -388.80186 -9.8170216e-09 -1.4370748e-08 -1.0348819e-08 -4.731497e-09 -388.80186 0 445543 -388.80186 -388.80186 6.8160033e-09 7.0588903e-09 7.4685944e-09 5.9205251e-09 -388.80186 0 Loop time of 0.599868 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 = -388.801560098 -388.801861331 -388.801861331 Force two-norm initial, final = 0.261836 1.4488e-11 Force max component initial, final = 0.233461 8.90228e-12 Final line search alpha, max atom move = 1 8.90228e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51028 | 0.51028 | 0.51028 | 0.0 | 85.07 Neigh | 0.0085716 | 0.0085716 | 0.0085716 | 0.0 | 1.43 Comm | 0.018918 | 0.018918 | 0.018918 | 0.0 | 3.15 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.14 Other | | 0.06111 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445543 -388.80131 -388.80131 -31.987418 0.24779954 -20.619373 -75.59068 -388.80131 0 445600 -388.80135 -388.80135 0.069364784 0.98023099 -0.63374226 -0.13839437 -388.80135 0 445700 -388.80135 -388.80135 -0.043843207 -0.19678048 0.1337895 -0.068538637 -388.80135 0 445800 -388.80135 -388.80135 -0.1505832 -0.2712734 -0.16700878 -0.013467416 -388.80135 0 445900 -388.80135 -388.80135 -0.015526038 -0.013190283 -0.028219647 -0.0051681849 -388.80135 0 446000 -388.80135 -388.80135 -4.5434855e-05 1.7676545e-05 2.7824008e-05 -0.00018180512 -388.80135 0 446100 -388.80135 -388.80135 -1.6511324e-06 5.50463e-06 -1.2341581e-05 1.8835535e-06 -388.80135 0 446200 -388.80135 -388.80135 1.0937161e-07 9.0633317e-08 1.1648033e-07 1.2100118e-07 -388.80135 0 446300 -388.80135 -388.80135 2.8798765e-08 1.9501089e-08 4.3520921e-08 2.3374286e-08 -388.80135 0 446331 -388.80135 -388.80135 -6.4844795e-10 7.2756583e-10 -6.4048105e-10 -2.0324286e-09 -388.80135 0 Loop time of 0.603727 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.801311279 -388.801350146 -388.801350146 Force two-norm initial, final = 0.0938195 4.28356e-12 Force max component initial, final = 0.0900924 2.42242e-12 Final line search alpha, max atom move = 1 2.42242e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51371 | 0.51371 | 0.51371 | 0.0 | 85.09 Neigh | 0.007874 | 0.007874 | 0.007874 | 0.0 | 1.30 Comm | 0.018975 | 0.018975 | 0.018975 | 0.0 | 3.14 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.14 Other | | 0.06216 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446331 -388.81173 -388.81173 -156.7629 -194.46806 -54.315882 -221.50476 -388.81173 0 446400 -388.81239 -388.81239 -0.055297396 -7.3983586 -8.0155147 15.247981 -388.81239 0 446500 -388.81242 -388.81242 -0.37287528 -0.016395502 -1.1825563 0.080326006 -388.81242 0 446600 -388.81242 -388.81242 0.036605372 0.002792115 0.090105687 0.016918313 -388.81242 0 446700 -388.81242 -388.81242 0.0037781634 -0.0018245523 0.0052848845 0.0078741579 -388.81242 0 446721 -388.81242 -388.81242 -0.0061750192 0.042671615 -0.0028716531 -0.05832502 -388.81242 0 Loop time of 0.307569 on 1 procs for 390 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.81172588 -388.812419349 -388.812419349 Force two-norm initial, final = 0.362551 8.86063e-05 Force max component initial, final = 0.263983 6.95051e-05 Final line search alpha, max atom move = 1 6.95051e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24628 | 0.24628 | 0.24628 | 0.0 | 80.07 Neigh | 0.020831 | 0.020831 | 0.020831 | 0.0 | 6.77 Comm | 0.010365 | 0.010365 | 0.010365 | 0.0 | 3.37 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.14 Other | | 0.02959 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446721 -388.83952 -388.83952 -191.64722 -210.59885 -65.945221 -298.3976 -388.83952 0 446800 -388.84087 -388.84087 0.73510125 0.17730075 0.20582231 1.8221807 -388.84087 0 446900 -388.84088 -388.84088 -0.44526538 -0.79149486 -0.18873897 -0.35556231 -388.84088 0 447000 -388.84088 -388.84088 -0.37585351 -0.6708738 -0.53979283 0.083106089 -388.84088 0 447100 -388.84088 -388.84088 0.15791456 0.17378996 0.15552937 0.14442436 -388.84088 0 447200 -388.84088 -388.84088 -0.0044288557 0.00021745185 -0.0034822425 -0.010021776 -388.84088 0 447300 -388.84088 -388.84088 -0.00065843651 -0.00072028551 -0.002093121 0.00083809694 -388.84088 0 447400 -388.84088 -388.84088 -7.6534544e-08 -6.3203604e-07 -6.7236325e-07 1.0747957e-06 -388.84088 0 447500 -388.84088 -388.84088 -1.8682941e-08 -1.008438e-07 -8.6418245e-09 5.3436799e-08 -388.84088 0 447558 -388.84088 -388.84088 -3.3844148e-09 -4.3137696e-09 -1.8582747e-09 -3.9811999e-09 -388.84088 0 Loop time of 0.642866 on 1 procs for 837 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.839522576 -388.840877522 -388.840877522 Force two-norm initial, final = 0.453411 1.22691e-11 Force max component initial, final = 0.355518 5.13877e-12 Final line search alpha, max atom move = 1 5.13877e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53462 | 0.53462 | 0.53462 | 0.0 | 83.16 Neigh | 0.02257 | 0.02257 | 0.02257 | 0.0 | 3.51 Comm | 0.020685 | 0.020685 | 0.020685 | 0.0 | 3.22 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.13 Other | | 0.064 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447558 -388.88194 -388.88194 -150.6673 -81.483218 -65.763358 -304.75534 -388.88194 0 447600 -388.88334 -388.88334 3.2208302 22.179801 -25.364056 12.846745 -388.88334 0 447700 -388.88341 -388.88341 1.8340755 2.362174 0.32437485 2.8156776 -388.88341 0 447800 -388.88341 -388.88341 -0.3656555 -0.98891223 -0.60735991 0.49930564 -388.88341 0 447900 -388.88341 -388.88341 -0.019399345 -0.018296224 -0.019345214 -0.020556599 -388.88341 0 448000 -388.88341 -388.88341 6.5383006e-05 9.2438203e-05 -0.0001637446 0.00026745542 -388.88341 0 448100 -388.88341 -388.88341 -8.9456678e-07 -2.271673e-05 3.3168765e-05 -1.3135735e-05 -388.88341 0 448200 -388.88341 -388.88341 3.5392918e-07 2.1696361e-07 5.4105954e-07 3.0376439e-07 -388.88341 0 448271 -388.88341 -388.88341 4.0071611e-09 -2.8685633e-11 1.9061316e-08 -7.0111476e-09 -388.88341 0 Loop time of 0.523485 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.881938875 -388.883407842 -388.883407842 Force two-norm initial, final = 0.400842 2.43627e-11 Force max component initial, final = 0.362972 2.26953e-11 Final line search alpha, max atom move = 1 2.26953e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42976 | 0.42976 | 0.42976 | 0.0 | 82.10 Neigh | 0.025461 | 0.025461 | 0.025461 | 0.0 | 4.86 Comm | 0.016947 | 0.016947 | 0.016947 | 0.0 | 3.24 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.14 Other | | 0.05048 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448271 -388.93381 -388.93381 -152.44139 -36.865879 -78.1872 -342.2711 -388.93381 0 448300 -388.93561 -388.93561 -9.7918384 -9.1901704 -10.5898 -9.5955443 -388.93561 0 448400 -388.93573 -388.93573 -11.198865 -9.1623185 -11.026667 -13.407608 -388.93573 0 448500 -388.93573 -388.93573 0.031027069 -0.055037262 0.050552082 0.097566388 -388.93573 0 448600 -388.93573 -388.93573 -0.066995026 0.037493835 -0.2550228 0.016543886 -388.93573 0 448636 -388.93573 -388.93573 -0.084145572 -0.083734781 -0.063546331 -0.1051556 -388.93573 0 Loop time of 0.271603 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.933810735 -388.935732079 -388.935732079 Force two-norm initial, final = 0.442371 0.000187378 Force max component initial, final = 0.407551 0.00012522 Final line search alpha, max atom move = 1 0.00012522 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21432 | 0.21432 | 0.21432 | 0.0 | 78.91 Neigh | 0.022666 | 0.022666 | 0.022666 | 0.0 | 8.35 Comm | 0.0093 | 0.0093 | 0.0093 | 0.0 | 3.42 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.13 Other | | 0.02489 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448636 -388.995 -388.995 -274.60686 -234.32253 -133.68574 -455.8123 -388.995 0 448700 -388.99833 -388.99833 29.449814 42.136421 75.132364 -28.919343 -388.99833 0 448800 -388.99842 -388.99842 0.31492752 1.0329041 0.045392904 -0.13351441 -388.99842 0 448900 -388.99842 -388.99842 -0.0063482765 -0.012223641 -0.014266656 0.0074454674 -388.99842 0 449000 -388.99842 -388.99842 -0.0012230881 -0.0017218566 -0.00017319789 -0.0017742097 -388.99842 0 449100 -388.99842 -388.99842 -0.00016301618 3.8190327e-05 -0.00026800119 -0.00025923768 -388.99842 0 449200 -388.99842 -388.99842 2.7281865e-07 2.6086233e-07 2.8124627e-07 2.7634734e-07 -388.99842 0 449270 -388.99842 -388.99842 6.9157396e-09 3.6151204e-09 7.2965322e-09 9.8355661e-09 -388.99842 0 Loop time of 0.498499 on 1 procs for 634 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995004903 -388.998419542 -388.998419542 Force two-norm initial, final = 0.657096 1.91178e-11 Force max component initial, final = 0.54261 1.17073e-11 Final line search alpha, max atom move = 1 1.17073e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40742 | 0.40742 | 0.40742 | 0.0 | 81.73 Neigh | 0.025424 | 0.025424 | 0.025424 | 0.0 | 5.10 Comm | 0.016192 | 0.016192 | 0.016192 | 0.0 | 3.25 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.13 Other | | 0.0487 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449270 -389.06939 -389.06939 -283.04721 -221.30499 -135.48457 -492.35206 -389.06939 0 449300 -389.07315 -389.07315 141.47224 65.122228 159.801 199.49349 -389.07315 0 449400 -389.07343 -389.07343 -0.20169159 -0.52056962 -0.41455809 0.33005292 -389.07343 0 449500 -389.07343 -389.07343 0.035160299 0.06477126 0.047265606 -0.0065559688 -389.07343 0 449600 -389.07343 -389.07343 0.13663104 0.12864693 0.1411103 0.14013588 -389.07343 0 449700 -389.07343 -389.07343 0.00034707556 -0.0018470173 0.0007070541 0.0021811899 -389.07343 0 449800 -389.07343 -389.07343 1.3609665e-06 2.2641262e-05 -1.2123654e-05 -6.4347083e-06 -389.07343 0 449836 -389.07343 -389.07343 3.6423044e-09 -1.3489663e-08 8.6905565e-09 1.572602e-08 -389.07343 0 Loop time of 0.449715 on 1 procs for 566 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 = -389.069391902 -389.073432102 -389.073432102 Force two-norm initial, final = 0.69419 1.25945e-09 Force max component initial, final = 0.585859 3.28622e-10 Final line search alpha, max atom move = 1 3.28622e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35707 | 0.35707 | 0.35707 | 0.0 | 79.40 Neigh | 0.033988 | 0.033988 | 0.033988 | 0.0 | 7.56 Comm | 0.015329 | 0.015329 | 0.015329 | 0.0 | 3.41 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.12 Other | | 0.04267 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449836 -389.15215 -389.15215 -341.25076 -182.34989 -107.31625 -734.08615 -389.15215 0 449900 -389.15867 -389.15867 2.9934631 2.5745687 7.370991 -0.96517035 -389.15867 0 450000 -389.15889 -389.15889 -2.7559115 -0.96713257 -10.987226 3.6866242 -389.15889 0 450100 -389.15892 -389.15892 1.8665172 -0.089969347 4.5603103 1.1292105 -389.15892 0 450200 -389.15892 -389.15892 -0.36085955 -0.68031685 -0.40230469 4.2900422e-05 -389.15892 0 450300 -389.15892 -389.15892 -0.059406021 -0.32706285 -0.098777618 0.24762241 -389.15892 0 450400 -389.15892 -389.15892 -0.017258552 0.0086555734 -0.031387379 -0.029043851 -389.15892 0 450500 -389.15892 -389.15892 -0.05004991 -0.062108935 -0.026117337 -0.061923457 -389.15892 0 450600 -389.15892 -389.15892 -0.056667883 -0.051584745 -0.062447331 -0.055971574 -389.15892 0 450700 -389.15892 -389.15892 -1.4252429e-05 9.8854343e-06 -1.2796127e-05 -3.9846594e-05 -389.15892 0 450800 -389.15892 -389.15892 -1.0377152e-06 -9.1283646e-07 -1.130366e-07 -2.0872725e-06 -389.15892 0 450900 -389.15892 -389.15892 -7.2088729e-08 -5.7978129e-08 -9.6177827e-08 -6.211023e-08 -389.15892 0 451000 -389.15892 -389.15892 2.7247981e-08 3.393603e-08 2.0474653e-08 2.7333259e-08 -389.15892 0 451100 -389.15892 -389.15892 -3.2250144e-09 2.5983793e-08 3.8969441e-09 -3.955578e-08 -389.15892 0 451102 -389.15892 -389.15892 3.2960178e-09 7.8468628e-10 -7.5263009e-10 9.8559973e-09 -389.15892 0 Loop time of 0.982328 on 1 procs for 1266 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152149989 -389.158919109 -389.158919109 Force two-norm initial, final = 0.93744 1.69576e-11 Force max component initial, final = 0.873133 1.1725e-11 Final line search alpha, max atom move = 1 1.1725e-11 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8001 | 0.8001 | 0.8001 | 0.0 | 81.45 Neigh | 0.052388 | 0.052388 | 0.052388 | 0.0 | 5.33 Comm | 0.032372 | 0.032372 | 0.032372 | 0.0 | 3.30 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.03 Modify | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 0.14 Other | | 0.09586 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 137 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451102 -389.24418 -389.24418 -282.80041 -92.691878 -79.252722 -676.45664 -389.24418 0 451200 -389.24984 -389.24984 57.166125 39.757223 40.674005 91.067147 -389.24984 0 451300 -389.24991 -389.24991 0.88224383 0.44207619 2.7143155 -0.50966024 -389.24991 0 451400 -389.24991 -389.24991 1.2057584 2.0776254 1.1105532 0.42909666 -389.24991 0 451500 -389.24991 -389.24991 -0.069695824 1.1118634 -0.96651807 -0.35443275 -389.24991 0 451600 -389.24991 -389.24991 0.001374825 -0.013952519 0.028921535 -0.010844542 -389.24991 0 451700 -389.24991 -389.24991 7.21071e-05 -2.202486e-05 0.00010802221 0.00013032395 -389.24991 0 451800 -389.24991 -389.24991 -1.8232721e-05 -3.0748759e-05 1.7729461e-06 -2.572235e-05 -389.24991 0 451900 -389.24991 -389.24991 1.8336845e-09 2.0144147e-08 -9.0900112e-08 7.6257017e-08 -389.24991 0 451989 -389.24991 -389.24991 8.9671954e-09 1.4778405e-08 2.2188467e-08 -1.0065286e-08 -389.24991 0 Loop time of 0.718529 on 1 procs for 887 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244176472 -389.24990767 -389.24990767 Force two-norm initial, final = 0.849377 3.39785e-11 Force max component initial, final = 0.804099 2.63607e-11 Final line search alpha, max atom move = 1 2.63607e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57251 | 0.57251 | 0.57251 | 0.0 | 79.68 Neigh | 0.051931 | 0.051931 | 0.051931 | 0.0 | 7.23 Comm | 0.024268 | 0.024268 | 0.024268 | 0.0 | 3.38 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.12 Other | | 0.06878 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451989 -389.33087 -389.33087 -217.26513 -56.759522 -52.034574 -543.0013 -389.33087 0 452000 -389.33435 -389.33435 -145.78227 -151.48938 -130.14769 -155.70973 -389.33435 0 452100 -389.33501 -389.33501 -1.2236739 -1.5373 -1.3306585 -0.80306339 -389.33501 0 452200 -389.33503 -389.33503 16.704415 25.097175 9.1022699 15.913801 -389.33503 0 452300 -389.33503 -389.33503 -0.56789296 -0.29428496 -1.2203827 -0.18901125 -389.33503 0 452400 -389.33503 -389.33503 -0.26677585 -0.17682991 -0.30295011 -0.32054752 -389.33503 0 452500 -389.33503 -389.33503 -0.20061645 -0.045882406 -0.093250343 -0.46271662 -389.33503 0 452600 -389.33503 -389.33503 -0.024018462 0.070428615 -0.090267785 -0.052216217 -389.33503 0 452700 -389.33503 -389.33503 0.0096435493 0.016987518 -0.020705824 0.032648954 -389.33503 0 452800 -389.33503 -389.33503 -0.014963255 -0.0093473478 -0.015954336 -0.01958808 -389.33503 0 452818 -389.33503 -389.33503 -0.00076912347 -0.00059952138 -0.0014253449 -0.0002825041 -389.33503 0 Loop time of 0.627301 on 1 procs for 829 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330874856 -389.335034585 -389.335034585 Force two-norm initial, final = 0.685634 3.12916e-06 Force max component initial, final = 0.64517 1.6929e-06 Final line search alpha, max atom move = 1 1.6929e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51394 | 0.51394 | 0.51394 | 0.0 | 81.93 Neigh | 0.031158 | 0.031158 | 0.031158 | 0.0 | 4.97 Comm | 0.020514 | 0.020514 | 0.020514 | 0.0 | 3.27 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.12 Other | | 0.06071 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452818 -389.40117 -389.40117 -148.03614 -55.864192 -15.137386 -373.10686 -389.40117 0 452900 -389.40374 -389.40374 -5.5468699 -2.7756937 -9.2892401 -4.5756761 -389.40374 0 453000 -389.40376 -389.40376 2.2036513 2.0667046 2.4182308 2.1260185 -389.40376 0 453100 -389.40376 -389.40376 1.1167424 2.5908913 0.393786 0.36554987 -389.40376 0 453200 -389.40376 -389.40376 -0.2549146 -0.28094242 -0.23289991 -0.25090148 -389.40376 0 453300 -389.40376 -389.40376 0.0024368941 -0.005703147 0.011857336 0.0011564933 -389.40376 0 453400 -389.40376 -389.40376 2.7883964e-05 2.7205364e-05 3.0313003e-05 2.6133523e-05 -389.40376 0 453500 -389.40376 -389.40376 2.3399118e-07 3.1746212e-07 6.0227656e-08 3.2428377e-07 -389.40376 0 453600 -389.40376 -389.40376 5.8153687e-08 6.0906128e-08 6.1202237e-08 5.2352695e-08 -389.40376 0 453641 -389.40376 -389.40376 -1.729787e-09 4.6514037e-09 9.0087701e-09 -1.8849535e-08 -389.40376 0 Loop time of 0.64251 on 1 procs for 823 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401167621 -389.403764448 -389.403764448 Force two-norm initial, final = 0.482127 3.49329e-11 Force max component initial, final = 0.443167 2.2392e-11 Final line search alpha, max atom move = 1 2.2392e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52787 | 0.52787 | 0.52787 | 0.0 | 82.16 Neigh | 0.030133 | 0.030133 | 0.030133 | 0.0 | 4.69 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 3.23 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.13 Other | | 0.0628 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453641 -389.44643 -389.44643 -91.336901 -55.555256 -32.150144 -186.3053 -389.44643 0 453700 -389.44752 -389.44752 -1.8419854 -1.6808849 -5.6903626 1.8452913 -389.44752 0 453800 -389.44753 -389.44753 -0.60106044 -0.8115094 -1.0480094 0.056337479 -389.44753 0 453900 -389.44753 -389.44753 -0.81142266 -0.35442661 -0.61952117 -1.4603202 -389.44753 0 454000 -389.44753 -389.44753 0.19100831 0.16658394 0.1972878 0.20915319 -389.44753 0 454100 -389.44753 -389.44753 0.12185395 0.1270669 0.11273649 0.12575846 -389.44753 0 454200 -389.44753 -389.44753 -0.00022450929 -0.00026188889 -0.00030472893 -0.00010691004 -389.44753 0 454228 -389.44753 -389.44753 -0.00028505665 -0.0003106887 -0.00025537833 -0.00028910292 -389.44753 0 Loop time of 0.463821 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446428571 -389.44753332 -389.44753332 Force two-norm initial, final = 0.263039 6.89566e-07 Force max component initial, final = 0.221239 3.6888e-07 Final line search alpha, max atom move = 1 3.6888e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37725 | 0.37725 | 0.37725 | 0.0 | 81.34 Neigh | 0.024788 | 0.024788 | 0.024788 | 0.0 | 5.34 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 3.24 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.14 Other | | 0.04597 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454228 -389.45984 -389.45984 -21.043092 11.828442 -23.386323 -51.571393 -389.45984 0 454300 -389.4599 -389.4599 -0.23819999 -1.2622968 1.1936367 -0.64593991 -389.4599 0 454400 -389.4599 -389.4599 -1.1236611 -0.66393246 -1.8148044 -0.89224643 -389.4599 0 454500 -389.4599 -389.4599 -0.42317367 -0.41624514 -0.58666042 -0.26661543 -389.4599 0 454600 -389.4599 -389.4599 -0.018401069 -0.077046971 0.089310255 -0.06746649 -389.4599 0 454700 -389.4599 -389.4599 0.021731134 -0.066828313 0.079957568 0.052064147 -389.4599 0 454800 -389.4599 -389.4599 0.0075810504 0.016917557 0.023433423 -0.017607829 -389.4599 0 454900 -389.4599 -389.4599 0.08658478 0.04713704 0.12294918 0.089668117 -389.4599 0 455000 -389.4599 -389.4599 -0.00068072166 -0.001127876 2.4690923e-05 -0.00093897988 -389.4599 0 455100 -389.4599 -389.4599 -0.00017345782 -0.0001676267 -0.00019033726 -0.0001624095 -389.4599 0 455200 -389.4599 -389.4599 -1.457443e-08 -1.8749099e-08 -8.6657016e-08 6.1682825e-08 -389.4599 0 455300 -389.4599 -389.4599 5.7714094e-10 1.0807184e-09 -1.047149e-09 1.6978534e-09 -389.4599 0 455329 -389.4599 -389.4599 7.4174792e-08 7.0585155e-08 7.5700687e-08 7.6238533e-08 -389.4599 0 Loop time of 0.816531 on 1 procs for 1101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459844811 -389.459896363 -389.459896363 Force two-norm initial, final = 0.072697 1.52766e-10 Force max component initial, final = 0.0612329 9.05235e-11 Final line search alpha, max atom move = 1 9.05235e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70145 | 0.70145 | 0.70145 | 0.0 | 85.91 Neigh | 0.0063908 | 0.0063908 | 0.0063908 | 0.0 | 0.78 Comm | 0.024892 | 0.024892 | 0.024892 | 0.0 | 3.05 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.03 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.13 Other | | 0.08254 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455329 -389.4373 -389.4373 55.325757 92.563231 21.602948 51.811092 -389.4373 0 455400 -389.43791 -389.43791 0.8827091 1.2010938 -0.60442305 2.0514565 -389.43791 0 455500 -389.43791 -389.43791 0.52040878 0.90617715 0.11541451 0.53963468 -389.43791 0 455600 -389.43791 -389.43791 0.30679197 0.18694276 0.51185095 0.2215822 -389.43791 0 455700 -389.43791 -389.43791 -0.0536466 -0.041992569 -0.1127594 -0.006187836 -389.43791 0 455800 -389.43791 -389.43791 2.7744664e-05 0.00024918331 -0.00023204077 6.609146e-05 -389.43791 0 455900 -389.43791 -389.43791 -1.4802782e-07 0.00035345704 -0.00022941472 -0.0001244864 -389.43791 0 455962 -389.43791 -389.43791 1.1341304e-06 -7.6549213e-06 2.0159746e-05 -9.1024335e-06 -389.43791 0 Loop time of 0.465936 on 1 procs for 633 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437299732 -389.437912464 -389.437912464 Force two-norm initial, final = 0.166353 2.86186e-08 Force max component initial, final = 0.109901 2.39368e-08 Final line search alpha, max atom move = 1 2.39368e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40198 | 0.40198 | 0.40198 | 0.0 | 86.27 Neigh | 0.0020196 | 0.0020196 | 0.0020196 | 0.0 | 0.43 Comm | 0.014152 | 0.014152 | 0.014152 | 0.0 | 3.04 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.13 Other | | 0.04707 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455962 -389.38195 -389.38195 143.75313 116.03681 10.804368 304.41823 -389.38195 0 456000 -389.38407 -389.38407 -0.24288879 4.1944265 8.1315556 -13.054648 -389.38407 0 456100 -389.38413 -389.38413 -0.58419072 0.21042639 -1.1476361 -0.81536239 -389.38413 0 456200 -389.38413 -389.38413 -0.1195003 -0.12426469 -0.035598025 -0.1986382 -389.38413 0 456300 -389.38413 -389.38413 -0.21471684 -0.31740944 -0.12836587 -0.19837521 -389.38413 0 456400 -389.38413 -389.38413 0.016886622 0.016015275 -0.021364613 0.056009203 -389.38413 0 456500 -389.38413 -389.38413 -0.018153343 -0.03055452 -0.039920421 0.016014911 -389.38413 0 456560 -389.38413 -389.38413 0.0077853031 0.018792892 0.025535748 -0.020972731 -389.38413 0 Loop time of 0.455893 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381946791 -389.384130041 -389.384130041 Force two-norm initial, final = 0.429758 5.11286e-05 Force max component initial, final = 0.361458 3.03269e-05 Final line search alpha, max atom move = 1 3.03269e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37992 | 0.37992 | 0.37992 | 0.0 | 83.33 Neigh | 0.015692 | 0.015692 | 0.015692 | 0.0 | 3.44 Comm | 0.014515 | 0.014515 | 0.014515 | 0.0 | 3.18 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.13 Other | | 0.04508 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456560 -389.30345 -389.30345 185.19945 62.886794 30.506145 462.20541 -389.30345 0 456600 -389.30691 -389.30691 18.905796 42.666423 -22.846462 36.897429 -389.30691 0 456700 -389.30702 -389.30702 -0.13796181 0.01321219 -0.18233734 -0.24476027 -389.30702 0 456800 -389.30702 -389.30702 -0.0058598374 -0.12388348 -0.033819701 0.14012367 -389.30702 0 456900 -389.30702 -389.30702 0.13078628 0.19711828 -0.026908126 0.22214868 -389.30702 0 457000 -389.30702 -389.30702 0.0023020406 0.041246992 0.016895787 -0.051236657 -389.30702 0 457100 -389.30702 -389.30702 1.3542097e-05 -0.00021704878 0.00014330613 0.00011436894 -389.30702 0 457200 -389.30702 -389.30702 4.5821048e-05 1.6105227e-05 6.3916267e-05 5.7441651e-05 -389.30702 0 457300 -389.30702 -389.30702 -5.4355547e-09 -6.6115519e-08 1.544535e-08 3.4363505e-08 -389.30702 0 457400 -389.30702 -389.30702 -3.0409126e-09 -1.4598327e-09 2.4837175e-09 -1.0146623e-08 -389.30702 0 457431 -389.30702 -389.30702 1.8352213e-09 3.8458839e-09 4.7252715e-10 1.1872528e-09 -389.30702 0 Loop time of 0.691178 on 1 procs for 871 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303448344 -389.307022406 -389.307022406 Force two-norm initial, final = 0.602052 5.70483e-12 Force max component initial, final = 0.548909 4.56886e-12 Final line search alpha, max atom move = 1 4.56886e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57918 | 0.57918 | 0.57918 | 0.0 | 83.80 Neigh | 0.017543 | 0.017543 | 0.017543 | 0.0 | 2.54 Comm | 0.021995 | 0.021995 | 0.021995 | 0.0 | 3.18 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.14 Other | | 0.07132 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457431 -389.21075 -389.21075 222.36041 35.858156 64.768147 566.45492 -389.21075 0 457500 -389.21528 -389.21528 3.0155051 2.2209246 1.3542689 5.4713218 -389.21528 0 457600 -389.21536 -389.21536 2.4810219 2.0972252 2.0760622 3.2697783 -389.21536 0 457700 -389.21536 -389.21536 -0.49326702 -1.2593296 0.63966431 -0.86013577 -389.21536 0 457800 -389.21536 -389.21536 -0.11890325 -0.37777196 0.066642249 -0.045580043 -389.21536 0 457900 -389.21536 -389.21536 -0.10601071 -0.089402605 -0.11330425 -0.11532529 -389.21536 0 458000 -389.21536 -389.21536 -0.010737572 -0.0098972898 -0.010851234 -0.011464192 -389.21536 0 458061 -389.21536 -389.21536 -0.00078956795 -0.00073900998 -0.00079792903 -0.00083176485 -389.21536 0 Loop time of 0.519937 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210748773 -389.215359706 -389.215359706 Force two-norm initial, final = 0.726045 1.69582e-06 Force max component initial, final = 0.672875 9.87878e-07 Final line search alpha, max atom move = 1 9.87878e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41731 | 0.41731 | 0.41731 | 0.0 | 80.26 Neigh | 0.033894 | 0.033894 | 0.033894 | 0.0 | 6.52 Comm | 0.017443 | 0.017443 | 0.017443 | 0.0 | 3.35 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.12 Other | | 0.05053 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458061 -389.11294 -389.11294 256.09892 50.312391 92.586217 625.39814 -389.11294 0 458100 -389.11792 -389.11792 3.1133476 -4.2222487 -3.3944791 16.956771 -389.11792 0 458200 -389.11811 -389.11811 -0.20341067 2.5750432 5.1001742 -8.2854495 -389.11811 0 458300 -389.11813 -389.11813 0.16626862 0.17124073 0.16940719 0.15815794 -389.11813 0 458400 -389.11813 -389.11813 0.11072534 0.11691606 0.083366819 0.13189313 -389.11813 0 458500 -389.11813 -389.11813 -0.038655329 -0.054721811 -0.033013785 -0.02823039 -389.11813 0 458584 -389.11813 -389.11813 -0.0017427275 -0.0012325683 -0.0018228682 -0.0021727458 -389.11813 0 Loop time of 0.429134 on 1 procs for 523 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112941071 -389.11812994 -389.11812994 Force two-norm initial, final = 0.799086 5.53743e-06 Force max component initial, final = 0.743115 2.58134e-06 Final line search alpha, max atom move = 1 2.58134e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33109 | 0.33109 | 0.33109 | 0.0 | 77.15 Neigh | 0.042526 | 0.042526 | 0.042526 | 0.0 | 9.91 Comm | 0.015024 | 0.015024 | 0.015024 | 0.0 | 3.50 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.12 Other | | 0.03989 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458584 -389.01882 -389.01882 318.66012 149.42067 133.13225 673.42745 -389.01882 0 458600 -389.02369 -389.02369 -414.98053 -428.6775 -445.1838 -371.0803 -389.02369 0 458700 -389.02464 -389.02464 -4.3434094 -5.9993702 -3.8200969 -3.2107611 -389.02464 0 458800 -389.02465 -389.02465 0.01819984 0.15046418 -0.27689106 0.1810264 -389.02465 0 458900 -389.02465 -389.02465 -0.47540682 -0.42759453 -0.55936662 -0.43925931 -389.02465 0 459000 -389.02465 -389.02465 0.014509345 0.033179195 0.014552713 -0.0042038745 -389.02465 0 459100 -389.02465 -389.02465 0.00014944274 0.00021503976 0.00021029723 2.2991238e-05 -389.02465 0 459127 -389.02465 -389.02465 0.0047624321 0.0052882161 0.0045523175 0.0044467628 -389.02465 0 Loop time of 0.441478 on 1 procs for 543 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018821579 -389.024652236 -389.024652236 Force two-norm initial, final = 0.876177 9.84238e-06 Force max component initial, final = 0.800483 6.28919e-06 Final line search alpha, max atom move = 1 6.28919e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35269 | 0.35269 | 0.35269 | 0.0 | 79.89 Neigh | 0.031484 | 0.031484 | 0.031484 | 0.0 | 7.13 Comm | 0.014575 | 0.014575 | 0.014575 | 0.0 | 3.30 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.13 Other | | 0.04205 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459127 -388.93879 -388.93879 369.89825 258.43437 163.84729 687.41309 -388.93879 0 459200 -388.94491 -388.94491 9.4056666 9.7877891 9.3183069 9.1109038 -388.94491 0 459300 -388.9451 -388.9451 -0.40487696 -0.37547537 -0.69378671 -0.14536881 -388.9451 0 459400 -388.9451 -388.9451 0.36790084 -0.51657728 1.6017112 0.01856857 -388.9451 0 459500 -388.9451 -388.9451 0.010469756 0.0076139164 0.02212384 0.0016715119 -388.9451 0 459600 -388.9451 -388.9451 0.00097518744 -0.0015114024 0.0011710718 0.0032658929 -388.9451 0 459700 -388.9451 -388.9451 -0.00011638676 -0.00010963918 -2.3466059e-05 -0.00021605503 -388.9451 0 459744 -388.9451 -388.9451 -3.2301582e-05 -8.8453471e-05 -6.9016518e-05 6.0565244e-05 -388.9451 0 Loop time of 0.48717 on 1 procs for 617 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.93879031 -388.945101317 -388.945101317 Force two-norm initial, final = 0.929534 1.52126e-07 Force max component initial, final = 0.817529 1.05255e-07 Final line search alpha, max atom move = 1 1.05255e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39488 | 0.39488 | 0.39488 | 0.0 | 81.06 Neigh | 0.028709 | 0.028709 | 0.028709 | 0.0 | 5.89 Comm | 0.015888 | 0.015888 | 0.015888 | 0.0 | 3.26 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.12 Other | | 0.04698 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459744 -388.87813 -388.87813 256.9813 102.7526 107.40888 560.78241 -388.87813 0 459800 -388.88215 -388.88215 -7.1424858 0.87450294 -13.3143 -8.9876603 -388.88215 0 459900 -388.88259 -388.88259 -0.72270525 0.39993295 -2.533286 -0.034762675 -388.88259 0 460000 -388.8826 -388.8826 -0.47981905 -0.68671992 -0.88036991 0.12763268 -388.8826 0 460100 -388.8826 -388.8826 -1.9703928 -2.2666707 -1.9564803 -1.6880274 -388.8826 0 460200 -388.8826 -388.8826 0.059146524 0.065621097 0.061793379 0.050025097 -388.8826 0 460300 -388.8826 -388.8826 0.086893915 -0.13073286 0.10704635 0.28436825 -388.8826 0 460400 -388.8826 -388.8826 0.008585344 0.012472685 0.010161546 0.003121801 -388.8826 0 460449 -388.8826 -388.8826 -0.018996983 -0.018752867 -0.018563433 -0.01967465 -388.8826 0 Loop time of 0.576394 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 = energy tolerance Energy initial, next-to-last, final = -388.878129654 -388.882598106 -388.882598106 Force two-norm initial, final = 0.716662 5.7942e-05 Force max component initial, final = 0.667383 2.341e-05 Final line search alpha, max atom move = 1 2.341e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46458 | 0.46458 | 0.46458 | 0.0 | 80.60 Neigh | 0.034894 | 0.034894 | 0.034894 | 0.0 | 6.05 Comm | 0.018978 | 0.018978 | 0.018978 | 0.0 | 3.29 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.13 Other | | 0.05707 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460449 -388.83029 -388.83029 202.4109 68.159575 78.257975 460.81514 -388.83029 0 460500 -388.83318 -388.83318 13.570667 -31.11744 50.472311 21.35713 -388.83318 0 460600 -388.83363 -388.83363 0.76550067 1.7376402 -2.9131334 3.4719952 -388.83363 0 460700 -388.83365 -388.83365 -0.57339387 -0.050671504 1.4848395 -3.1543496 -388.83365 0 460800 -388.83365 -388.83365 0.072616758 0.071150675 0.078855465 0.067844135 -388.83365 0 460887 -388.83365 -388.83365 -0.0073506149 0.0078626434 -0.011643688 -0.0182708 -388.83365 0 Loop time of 0.378397 on 1 procs for 438 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 = -388.830292739 -388.833647774 -388.833647774 Force two-norm initial, final = 0.581565 5.19202e-05 Force max component initial, final = 0.548723 2.17523e-05 Final line search alpha, max atom move = 1 2.17523e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28672 | 0.28672 | 0.28672 | 0.0 | 75.77 Neigh | 0.043156 | 0.043156 | 0.043156 | 0.0 | 11.40 Comm | 0.013377 | 0.013377 | 0.013377 | 0.0 | 3.54 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.12 Other | | 0.03459 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460887 -388.79698 -388.79698 149.017 172.47347 38.247623 236.32992 -388.79698 0 460900 -388.79802 -388.79802 -5.5522738 -8.9890649 -23.983294 16.315538 -388.79802 0 461000 -388.79831 -388.79831 2.0740831 1.8353043 3.4431697 0.94377519 -388.79831 0 461100 -388.79832 -388.79832 0.12406747 0.12909405 0.13382315 0.10928521 -388.79832 0 461200 -388.79832 -388.79832 0.20420181 0.19739155 0.30124868 0.11396519 -388.79832 0 461300 -388.79832 -388.79832 0.022695561 0.023628564 0.020490294 0.023967825 -388.79832 0 461400 -388.79832 -388.79832 -0.0021300151 -0.003342837 -0.0019294767 -0.0011177317 -388.79832 0 461500 -388.79832 -388.79832 7.3096464e-05 6.7697502e-05 8.7154026e-05 6.4437864e-05 -388.79832 0 461600 -388.79832 -388.79832 -4.1902193e-08 -8.4087695e-09 1.9402493e-08 -1.367003e-07 -388.79832 0 461700 -388.79832 -388.79832 -3.6743322e-09 -9.7604212e-10 -1.3904054e-08 3.857099e-09 -388.79832 0 461783 -388.79832 -388.79832 2.1645839e-09 2.9576205e-09 1.5523606e-09 1.9837705e-09 -388.79832 0 Loop time of 0.711498 on 1 procs for 896 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.796981528 -388.798320718 -388.798320718 Force two-norm initial, final = 0.368001 8.3161e-12 Force max component initial, final = 0.281553 3.52403e-12 Final line search alpha, max atom move = 1 3.52403e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59545 | 0.59545 | 0.59545 | 0.0 | 83.69 Neigh | 0.020167 | 0.020167 | 0.020167 | 0.0 | 2.83 Comm | 0.022206 | 0.022206 | 0.022206 | 0.0 | 3.12 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.13 Other | | 0.07258 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461783 -388.77855 -388.77855 164.89442 291.08903 31.71367 171.88056 -388.77855 0 461800 -388.77925 -388.77925 0.51139238 -7.2386749 5.0246184 3.7482336 -388.77925 0 461900 -388.77942 -388.77942 -1.8820712 0.86324605 -5.819398 -0.69006173 -388.77942 0 462000 -388.77942 -388.77942 -0.12419044 -0.34048139 -0.82963568 0.79754575 -388.77942 0 462100 -388.77942 -388.77942 -0.072747341 -0.17397528 -0.28829968 0.24403294 -388.77942 0 462200 -388.77942 -388.77942 0.054994202 0.070313044 0.048567177 0.046102386 -388.77942 0 462248 -388.77942 -388.77942 0.012929596 -0.024498302 0.046521634 0.016765456 -388.77942 0 Loop time of 0.368217 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.778549276 -388.779422659 -388.779422659 Force two-norm initial, final = 0.412612 6.70908e-05 Force max component initial, final = 0.346899 5.54686e-05 Final line search alpha, max atom move = 1 5.54686e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30327 | 0.30327 | 0.30327 | 0.0 | 82.36 Neigh | 0.014894 | 0.014894 | 0.014894 | 0.0 | 4.04 Comm | 0.012232 | 0.012232 | 0.012232 | 0.0 | 3.32 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.14 Other | | 0.03721 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462248 -388.77422 -388.77422 -4.7333639 10.145961 -0.25115311 -24.0949 -388.77422 0 462300 -388.77423 -388.77423 0.28459061 1.2479808 0.091637045 -0.48584596 -388.77423 0 462400 -388.77423 -388.77423 0.19852177 0.13443589 0.69576946 -0.23464003 -388.77423 0 462500 -388.77423 -388.77423 0.12517126 0.14565574 0.09303419 0.13682386 -388.77423 0 462600 -388.77423 -388.77423 -0.0073266824 -0.026526188 -0.0041262817 0.0086724224 -388.77423 0 462700 -388.77423 -388.77423 -2.3044836e-06 -1.8732219e-05 -0.0002399508 0.00025176956 -388.77423 0 462781 -388.77423 -388.77423 -2.5711705e-06 1.5398719e-05 4.3484044e-05 -6.6596274e-05 -388.77423 0 Loop time of 0.394992 on 1 procs for 533 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.774218592 -388.774232849 -388.774232849 Force two-norm initial, final = 0.0341876 1.76221e-07 Force max component initial, final = 0.0287241 7.93933e-08 Final line search alpha, max atom move = 1 7.93933e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3376 | 0.3376 | 0.3376 | 0.0 | 85.47 Neigh | 0.0034802 | 0.0034802 | 0.0034802 | 0.0 | 0.88 Comm | 0.012351 | 0.012351 | 0.012351 | 0.0 | 3.13 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.13 Other | | 0.04093 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462781 -388.77842 -388.77842 -69.88425 -34.732649 -44.177867 -130.74223 -388.77842 0 462800 -388.77856 -388.77856 11.760453 9.8629747 10.830745 14.587639 -388.77856 0 462900 -388.77863 -388.77863 0.62526632 2.6910012 -0.45730626 -0.35789597 -388.77863 0 463000 -388.77863 -388.77863 -0.90654188 -1.0156242 -0.12559348 -1.578408 -388.77863 0 463100 -388.77863 -388.77863 -0.52759786 -1.1966578 -0.25267172 -0.13346403 -388.77863 0 463200 -388.77863 -388.77863 0.013162337 0.071019771 -0.030288633 -0.0012441273 -388.77863 0 463300 -388.77863 -388.77863 -0.015929272 -0.013270201 -0.018595995 -0.015921619 -388.77863 0 463400 -388.77863 -388.77863 -7.4249483e-06 3.7947073e-05 -7.479631e-05 1.4574393e-05 -388.77863 0 463500 -388.77863 -388.77863 4.9639336e-05 4.9703245e-05 5.0892638e-05 4.8322125e-05 -388.77863 0 463600 -388.77863 -388.77863 1.5952179e-07 1.6716084e-07 1.6822796e-07 1.4317658e-07 -388.77863 0 463678 -388.77863 -388.77863 5.5153948e-09 -4.0940904e-09 1.1755728e-08 8.8845469e-09 -388.77863 0 Loop time of 0.672805 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.778423212 -388.77863226 -388.77863226 Force two-norm initial, final = 0.172092 6.1224e-11 Force max component initial, final = 0.155861 1.40117e-11 Final line search alpha, max atom move = 1 1.40117e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56113 | 0.56113 | 0.56113 | 0.0 | 83.40 Neigh | 0.020759 | 0.020759 | 0.020759 | 0.0 | 3.09 Comm | 0.021738 | 0.021738 | 0.021738 | 0.0 | 3.23 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.13 Other | | 0.06811 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463678 -388.79699 -388.79699 -218.63614 -292.53428 -74.309921 -289.06423 -388.79699 0 463700 -388.7982 -388.7982 -25.738564 -6.2064422 -44.342772 -26.66648 -388.7982 0 463800 -388.79838 -388.79838 -0.604074 -0.68310435 -5.5455052 4.4163875 -388.79838 0 463900 -388.79838 -388.79838 0.062668129 0.13719337 0.052696122 -0.0018851001 -388.79838 0 463985 -388.79838 -388.79838 0.014989217 0.039461357 0.013950614 -0.0084443211 -388.79838 0 Loop time of 0.24526 on 1 procs for 307 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.796993814 -388.79838297 -388.79838297 Force two-norm initial, final = 0.506332 7.32866e-05 Force max component initial, final = 0.348682 4.70294e-05 Final line search alpha, max atom move = 1 4.70294e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19342 | 0.19342 | 0.19342 | 0.0 | 78.86 Neigh | 0.020173 | 0.020173 | 0.020173 | 0.0 | 8.23 Comm | 0.008291 | 0.008291 | 0.008291 | 0.0 | 3.38 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.12 Other | | 0.02302 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463985 -388.83331 -388.83331 -188.73375 -169.85127 -74.083414 -322.26656 -388.83331 0 464000 -388.8347 -388.8347 38.581054 9.8627249 51.907118 53.973318 -388.8347 0 464100 -388.83499 -388.83499 -0.046271681 0.18306236 0.087477466 -0.40935486 -388.83499 0 464200 -388.83499 -388.83499 0.0029125833 0.03098808 0.0036472132 -0.025897543 -388.83499 0 464300 -388.83499 -388.83499 0.57450727 1.1548811 0.22388281 0.34475788 -388.83499 0 464400 -388.83499 -388.83499 0.061550371 0.051327463 0.07617786 0.057145791 -388.83499 0 464500 -388.83499 -388.83499 0.00043760704 -1.6398078e-05 -0.0053559775 0.0066851967 -388.83499 0 464600 -388.83499 -388.83499 0.0005053256 0.00015156787 0.00082207863 0.00054233032 -388.83499 0 464630 -388.83499 -388.83499 0.00090062464 0.00035210317 -0.003289472 0.0056392427 -388.83499 0 Loop time of 0.492333 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 = -388.833308788 -388.834994384 -388.834994384 Force two-norm initial, final = 0.457571 8.38311e-06 Force max component initial, final = 0.383966 6.7188e-06 Final line search alpha, max atom move = 1 6.7188e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40713 | 0.40713 | 0.40713 | 0.0 | 82.69 Neigh | 0.019933 | 0.019933 | 0.019933 | 0.0 | 4.05 Comm | 0.015904 | 0.015904 | 0.015904 | 0.0 | 3.23 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.13 Other | | 0.04858 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464630 -388.88195 -388.88195 -160.19408 -65.0632 -78.101859 -337.41718 -388.88195 0 464700 -388.88381 -388.88381 3.3841088 3.6888446 3.8083734 2.6551084 -388.88381 0 464800 -388.88384 -388.88384 -0.25670735 -0.18906352 -0.235053 -0.34600554 -388.88384 0 464900 -388.88385 -388.88385 -0.25182945 -0.14213744 -0.22301299 -0.39033794 -388.88385 0 465000 -388.88385 -388.88385 0.012869717 0.086860393 0.12468088 -0.17293212 -388.88385 0 465100 -388.88385 -388.88385 0.0096127783 0.015656164 -0.045924479 0.05910665 -388.88385 0 465200 -388.88385 -388.88385 -0.00078358301 0.0072822393 0.0012609284 -0.010893917 -388.88385 0 465299 -388.88385 -388.88385 0.0004116778 -0.0077764101 0.0066821271 0.0023293164 -388.88385 0 Loop time of 0.499493 on 1 procs for 669 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.881954284 -388.883845607 -388.883845607 Force two-norm initial, final = 0.439941 1.78001e-05 Force max component initial, final = 0.401884 9.25956e-06 Final line search alpha, max atom move = 1 9.25956e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39992 | 0.39992 | 0.39992 | 0.0 | 80.07 Neigh | 0.035093 | 0.035093 | 0.035093 | 0.0 | 7.03 Comm | 0.016649 | 0.016649 | 0.016649 | 0.0 | 3.33 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.13 Other | | 0.04709 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 102 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465299 -388.93922 -388.93922 -191.12347 -83.007961 -95.670451 -394.692 -388.93922 0 465300 -388.93929 -388.93929 78.749537 144.10849 139.34217 -47.202044 -388.93929 0 465400 -388.94186 -388.94186 -11.343911 -9.0070371 -17.113639 -7.9110555 -388.94186 0 465500 -388.94189 -388.94189 -0.041498836 -0.12577362 -0.096126502 0.097403611 -388.94189 0 465600 -388.94189 -388.94189 -0.33815249 0.0019381087 -0.35148696 -0.66490862 -388.94189 0 465700 -388.94189 -388.94189 0.17197414 0.17909127 0.1665487 0.17028246 -388.94189 0 465760 -388.94189 -388.94189 -2.469375e-05 2.8070648e-05 -0.00025761149 0.00015545959 -388.94189 0 Loop time of 0.395262 on 1 procs for 461 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.939221014 -388.941891307 -388.941891307 Force two-norm initial, final = 0.518886 4.37141e-06 Force max component initial, final = 0.469972 9.70084e-07 Final line search alpha, max atom move = 1 9.70084e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31349 | 0.31349 | 0.31349 | 0.0 | 79.31 Neigh | 0.029115 | 0.029115 | 0.029115 | 0.0 | 7.37 Comm | 0.0133 | 0.0133 | 0.0133 | 0.0 | 3.36 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.12 Other | | 0.03877 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465760 -389.00829 -389.00829 -309.75571 -280.53053 -142.76032 -505.97629 -389.00829 0 465800 -389.0124 -389.0124 8.2188518 8.0190104 9.7092695 6.9282755 -389.0124 0 465900 -389.01257 -389.01257 -0.35300252 -0.10625614 -0.6047716 -0.34797983 -389.01257 0 466000 -389.01258 -389.01258 0.26524437 0.036340906 -0.95123625 1.7106284 -389.01258 0 466100 -389.01258 -389.01258 1.1470837 1.3980919 0.96181548 1.0813437 -389.01258 0 466200 -389.01258 -389.01258 0.16483135 0.1629279 0.17848276 0.15308341 -389.01258 0 466300 -389.01258 -389.01258 0.0063665484 0.011719185 -0.0067059845 0.014086445 -389.01258 0 466400 -389.01258 -389.01258 8.8887783e-05 4.0396523e-05 0.00011246996 0.00011379687 -389.01258 0 466469 -389.01258 -389.01258 -1.5511352e-07 3.1090743e-06 1.2082845e-06 -4.7826994e-06 -389.01258 0 Loop time of 0.565935 on 1 procs for 709 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00829231 -389.012576413 -389.012576413 Force two-norm initial, final = 0.739055 1.17574e-08 Force max component initial, final = 0.602279 5.69226e-09 Final line search alpha, max atom move = 1 5.69226e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45901 | 0.45901 | 0.45901 | 0.0 | 81.11 Neigh | 0.031444 | 0.031444 | 0.031444 | 0.0 | 5.56 Comm | 0.018612 | 0.018612 | 0.018612 | 0.0 | 3.29 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.14 Other | | 0.05591 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466469 -389.08974 -389.08974 -280.42386 -190.1005 -115.29314 -535.87795 -389.08974 0 466500 -389.09444 -389.09444 -41.800919 -8.3225641 -58.598008 -58.482185 -389.09444 0 466600 -389.09497 -389.09497 -38.642163 -55.592787 -45.494627 -14.839075 -389.09497 0 466700 -389.09499 -389.09499 -0.98528461 -0.85080919 -1.6200918 -0.48495285 -389.09499 0 466800 -389.09499 -389.09499 -0.81597441 -1.6271722 -0.84239533 0.021644298 -389.09499 0 466900 -389.09499 -389.09499 -0.03282025 0.20698467 -0.29315918 -0.012286244 -389.09499 0 467000 -389.09499 -389.09499 -0.009319884 -0.015704576 -0.011557129 -0.00069794663 -389.09499 0 467100 -389.09499 -389.09499 -0.010952568 -0.017323592 -0.011369218 -0.0041648953 -389.09499 0 467200 -389.09499 -389.09499 0.0020611434 0.0018657718 0.0015210507 0.0027966076 -389.09499 0 467300 -389.09499 -389.09499 0.00011507936 6.3644111e-05 0.00013534938 0.00014624457 -389.09499 0 467341 -389.09499 -389.09499 -4.9147759e-06 -1.0275043e-05 5.3935371e-07 -5.0086385e-06 -389.09499 0 Loop time of 0.704422 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089740311 -389.094988572 -389.094988572 Force two-norm initial, final = 0.724053 2.37832e-08 Force max component initial, final = 0.637565 1.22191e-08 Final line search alpha, max atom move = 1 1.22191e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57066 | 0.57066 | 0.57066 | 0.0 | 81.01 Neigh | 0.038682 | 0.038682 | 0.038682 | 0.0 | 5.49 Comm | 0.023559 | 0.023559 | 0.023559 | 0.0 | 3.34 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.03 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.14 Other | | 0.07032 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 109 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467341 -389.18134 -389.18134 -315.52846 -128.90312 -80.610123 -737.07212 -389.18134 0 467400 -389.18783 -389.18783 -106.52677 -92.620036 -122.67077 -104.28949 -389.18783 0 467500 -389.18803 -389.18803 1.4310468 1.9124827 1.2606824 1.1199754 -389.18803 0 467600 -389.18804 -389.18804 -0.60471344 -0.92387382 -0.35950963 -0.53075688 -389.18804 0 467700 -389.18804 -389.18804 -0.19179221 -0.28244487 0.46007852 -0.75301027 -389.18804 0 467800 -389.18804 -389.18804 -0.0029829479 0.0035073927 -0.021894309 0.0094380723 -389.18804 0 467900 -389.18804 -389.18804 -0.005902933 -0.0065544881 -0.0058981125 -0.0052561983 -389.18804 0 467962 -389.18804 -389.18804 0.00099118199 -0.00093555805 0.0005360865 0.0033730175 -389.18804 0 Loop time of 0.471444 on 1 procs for 621 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181335989 -389.188037634 -389.188037634 Force two-norm initial, final = 0.926158 6.94058e-06 Force max component initial, final = 0.87646 4.0118e-06 Final line search alpha, max atom move = 1 4.0118e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37276 | 0.37276 | 0.37276 | 0.0 | 79.07 Neigh | 0.037687 | 0.037687 | 0.037687 | 0.0 | 7.99 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 3.42 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.14 Other | | 0.04413 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467962 -389.2764 -389.2764 -253.12301 -67.016245 -54.129355 -638.22344 -389.2764 0 468000 -389.28135 -389.28135 -63.752337 -90.374212 -96.308435 -4.5743631 -389.28135 0 468100 -389.28175 -389.28175 -2.9791895 -6.5666427 0.40787311 -2.7787989 -389.28175 0 468200 -389.28175 -389.28175 -3.5806765 -3.6088685 -3.1583706 -3.9747903 -389.28175 0 468300 -389.28175 -389.28175 -0.32356032 -0.45746004 -0.69925034 0.18602941 -389.28175 0 468400 -389.28175 -389.28175 -0.033255637 -0.03932421 -0.038751116 -0.021691585 -389.28175 0 468500 -389.28175 -389.28175 -0.0036955131 -0.0049697304 -0.0038993731 -0.0022174358 -389.28175 0 468600 -389.28175 -389.28175 -0.0011686634 0.00028800723 -0.00037372284 -0.0034202745 -389.28175 0 468700 -389.28175 -389.28175 -1.5293952e-05 -3.7985826e-05 -4.2887015e-05 3.4990986e-05 -389.28175 0 468800 -389.28175 -389.28175 -2.4575118e-06 -2.4950097e-06 -2.5423993e-06 -2.3351264e-06 -389.28175 0 468900 -389.28175 -389.28175 -2.3589751e-08 -9.5863846e-08 4.9584571e-09 2.0136137e-08 -389.28175 0 468903 -389.28175 -389.28175 1.3701956e-08 2.3543808e-08 1.9725773e-08 -2.1637134e-09 -389.28175 0 Loop time of 0.742141 on 1 procs for 941 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276403203 -389.281752658 -389.281752658 Force two-norm initial, final = 0.800295 4.03886e-11 Force max component initial, final = 0.758506 2.79661e-11 Final line search alpha, max atom move = 1 2.79661e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60033 | 0.60033 | 0.60033 | 0.0 | 80.89 Neigh | 0.041889 | 0.041889 | 0.041889 | 0.0 | 5.64 Comm | 0.024821 | 0.024821 | 0.024821 | 0.0 | 3.34 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.03 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.13 Other | | 0.07392 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 112 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468903 -389.36117 -389.36117 -189.30582 -53.518486 -25.180877 -489.21809 -389.36117 0 469000 -389.36488 -389.36488 -0.89166574 -0.77256909 0.44612063 -2.3485488 -389.36488 0 469100 -389.3649 -389.3649 0.12036605 0.056299704 0.1458681 0.15893034 -389.3649 0 469200 -389.3649 -389.3649 0.2433459 0.10507729 -0.016425089 0.64138549 -389.3649 0 469300 -389.3649 -389.3649 -0.2150129 -0.60074857 -0.22409975 0.17980962 -389.3649 0 469400 -389.3649 -389.3649 -0.023609501 -0.028630296 -0.019430417 -0.022767791 -389.3649 0 469500 -389.3649 -389.3649 -0.0056213521 -0.0024764418 0.006408374 -0.020795988 -389.3649 0 469600 -389.3649 -389.3649 -3.9700076e-05 -0.00030976384 -1.2303582e-05 0.0002029672 -389.3649 0 469620 -389.3649 -389.3649 -3.6792589e-05 0.00013583764 0.00033207656 -0.00057829197 -389.3649 0 Loop time of 0.558737 on 1 procs for 717 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361169538 -389.364898849 -389.364898849 Force two-norm initial, final = 0.621362 8.46709e-07 Force max component initial, final = 0.581191 6.87133e-07 Final line search alpha, max atom move = 1 6.87133e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4566 | 0.4566 | 0.4566 | 0.0 | 81.72 Neigh | 0.02641 | 0.02641 | 0.02641 | 0.0 | 4.73 Comm | 0.018212 | 0.018212 | 0.018212 | 0.0 | 3.26 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.14 Other | | 0.0566 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469620 -389.42518 -389.42518 -154.3418 -88.97925 -45.135337 -328.9108 -389.42518 0 469700 -389.4274 -389.4274 1.9014409 -11.766366 18.575795 -1.1051069 -389.4274 0 469800 -389.42743 -389.42743 0.056109717 -0.0035016385 0.15420198 0.017628805 -389.42743 0 469900 -389.42743 -389.42743 0.32810318 0.35617558 0.39720248 0.23093146 -389.42743 0 470000 -389.42743 -389.42743 -0.0012030421 -0.0038469004 -0.0025966127 0.0028343867 -389.42743 0 470043 -389.42743 -389.42743 0.021959312 0.036763457 0.011101295 0.018013184 -389.42743 0 Loop time of 0.351794 on 1 procs for 423 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425179414 -389.427427383 -389.427427383 Force two-norm initial, final = 0.441183 5.0537e-05 Force max component initial, final = 0.390638 4.36508e-05 Final line search alpha, max atom move = 1 4.36508e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27028 | 0.27028 | 0.27028 | 0.0 | 76.83 Neigh | 0.036034 | 0.036034 | 0.036034 | 0.0 | 10.24 Comm | 0.01236 | 0.01236 | 0.01236 | 0.0 | 3.51 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.13 Other | | 0.0326 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470043 -389.46021 -389.46021 -53.051226 -21.589122 -39.864994 -97.699563 -389.46021 0 470100 -389.4608 -389.4608 -2.7690117 -5.8244743 -5.3136902 2.8311294 -389.4608 0 470200 -389.46081 -389.46081 -0.55568991 -0.79351951 -0.32011687 -0.55343333 -389.46081 0 470300 -389.46081 -389.46081 -0.74318309 -0.46280222 -1.1669012 -0.59984586 -389.46081 0 470400 -389.46081 -389.46081 -0.08171485 -3.7992059 5.6421693 -2.0881079 -389.46081 0 470500 -389.46081 -389.46081 0.0072734355 0.0080646936 0.0040493031 0.0097063097 -389.46081 0 470600 -389.46081 -389.46081 0.0030577422 0.003336428 0.002861456 0.0029753424 -389.46081 0 470700 -389.46081 -389.46081 7.8973574e-06 7.8465387e-06 6.6478569e-06 9.1976765e-06 -389.46081 0 470800 -389.46081 -389.46081 3.5102533e-06 3.4041707e-06 3.9501143e-06 3.1764748e-06 -389.46081 0 470879 -389.46081 -389.46081 -9.0495401e-08 -5.5274084e-08 -9.0817286e-08 -1.2539483e-07 -389.46081 0 Loop time of 0.589801 on 1 procs for 836 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460206289 -389.460807439 -389.460807439 Force two-norm initial, final = 0.158069 1.98659e-10 Force max component initial, final = 0.11601 1.48898e-10 Final line search alpha, max atom move = 1 1.48898e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49922 | 0.49922 | 0.49922 | 0.0 | 84.64 Neigh | 0.012574 | 0.012574 | 0.012574 | 0.0 | 2.13 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.15 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.13 Other | | 0.05848 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470879 -389.46059 -389.46059 -5.6616245 46.915528 -2.6731014 -61.2273 -389.46059 0 470900 -389.46065 -389.46065 -0.25551282 -1.5913442 -1.3138033 2.138609 -389.46065 0 471000 -389.46065 -389.46065 0.0046124574 -0.0075938709 0.027216165 -0.0057849217 -389.46065 0 471100 -389.46065 -389.46065 4.4475496e-05 -0.04399595 0.061655092 -0.017525716 -389.46065 0 471200 -389.46065 -389.46065 0.0033513443 0.003242124 0.0034571973 0.0033547117 -389.46065 0 471300 -389.46065 -389.46065 2.5705398e-06 2.5799583e-06 2.6205668e-06 2.5110941e-06 -389.46065 0 471400 -389.46065 -389.46065 -1.64547e-07 -1.9231498e-07 -1.794083e-07 -1.2191773e-07 -389.46065 0 471476 -389.46065 -389.46065 8.6018348e-09 1.1507832e-08 6.604182e-09 7.6934904e-09 -389.46065 0 Loop time of 0.436235 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460594475 -389.460653494 -389.460653494 Force two-norm initial, final = 0.0959659 2.36887e-11 Force max component initial, final = 0.0726959 1.36622e-11 Final line search alpha, max atom move = 1 1.36622e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37334 | 0.37334 | 0.37334 | 0.0 | 85.58 Neigh | 0.0042312 | 0.0042312 | 0.0042312 | 0.0 | 0.97 Comm | 0.013632 | 0.013632 | 0.013632 | 0.0 | 3.12 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.14 Other | | 0.04433 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 471476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471476 -389.4254 -389.4254 81.133819 98.942823 -3.3455244 147.80416 -389.4254 0 471500 -389.42646 -389.42646 -1.5153508 5.6279097 -3.4360455 -6.7379167 -389.42646 0 471600 -389.42648 -389.42648 1.8253811 3.0811505 0.84555504 1.5494377 -389.42648 0 471700 -389.42649 -389.42649 0.89233845 1.4991862 0.64877614 0.52905299 -389.42649 0 471800 -389.42649 -389.42649 0.45075032 0.18924276 0.49643351 0.66657468 -389.42649 0 471900 -389.42649 -389.42649 0.0059319191 -0.039116334 -0.094004502 0.15091659 -389.42649 0 472000 -389.42649 -389.42649 -2.7821913e-06 3.4622098e-06 4.9166541e-05 -6.0975325e-05 -389.42649 0 472100 -389.42649 -389.42649 -4.0807608e-06 -2.0322116e-05 2.0606922e-06 6.019141e-06 -389.42649 0 472200 -389.42649 -389.42649 9.9040763e-08 1.4398142e-07 7.8753148e-08 7.4387725e-08 -389.42649 0 472300 -389.42649 -389.42649 -2.5850729e-08 -2.4202494e-08 -3.0522834e-08 -2.2826857e-08 -389.42649 0 472314 -389.42649 -389.42649 -1.1442686e-08 -1.0624925e-08 -1.1758672e-08 -1.1944462e-08 -389.42649 0 Loop time of 0.646472 on 1 procs for 838 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425400148 -389.426486196 -389.426486196 Force two-norm initial, final = 0.251273 2.41556e-11 Force max component initial, final = 0.175487 1.41817e-11 Final line search alpha, max atom move = 1 1.41817e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54743 | 0.54743 | 0.54743 | 0.0 | 84.68 Neigh | 0.010507 | 0.010507 | 0.010507 | 0.0 | 1.63 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 3.19 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.13 Other | | 0.06689 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472314 -389.36205 -389.36205 151.42737 84.579263 13.365021 356.33783 -389.36205 0 472400 -389.36462 -389.36462 -23.583795 -33.872283 1.9660635 -38.845167 -389.36462 0 472500 -389.36464 -389.36464 -0.2713468 0.059443797 -0.86695765 -0.0065265478 -389.36464 0 472600 -389.36464 -389.36464 -0.10783367 -0.10538925 -0.11536988 -0.10274187 -389.36464 0 472700 -389.36464 -389.36464 0.00028774153 -0.021753145 0.0068947095 0.01572166 -389.36464 0 472800 -389.36464 -389.36464 -0.00023212332 -0.00026179839 -0.00021915244 -0.00021541912 -389.36464 0 472858 -389.36464 -389.36464 -2.5282781e-06 -4.3126718e-06 -1.42493e-06 -1.8472326e-06 -389.36464 0 Loop time of 0.412338 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 = -389.362050014 -389.364639013 -389.364639013 Force two-norm initial, final = 0.47929 6.20198e-09 Force max component initial, final = 0.42312 5.12216e-09 Final line search alpha, max atom move = 1 5.12216e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33152 | 0.33152 | 0.33152 | 0.0 | 80.40 Neigh | 0.026216 | 0.026216 | 0.026216 | 0.0 | 6.36 Comm | 0.013942 | 0.013942 | 0.013942 | 0.0 | 3.38 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.12 Other | | 0.04005 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472858 -389.27936 -389.27936 199.02629 45.951472 61.067109 490.06028 -389.27936 0 472900 -389.28307 -389.28307 -4.0669975 -10.268128 -0.6064873 -1.3263777 -389.28307 0 473000 -389.28315 -389.28315 0.17296663 0.31318227 0.50626718 -0.30054954 -389.28315 0 473100 -389.28315 -389.28315 0.39323651 0.46730432 0.44243223 0.26997298 -389.28315 0 473200 -389.28315 -389.28315 -0.0084353037 0.025868454 -0.042104026 -0.0090703389 -389.28315 0 473300 -389.28315 -389.28315 -0.00044379953 -0.0012196231 0.00070200607 -0.00081378154 -389.28315 0 473400 -389.28315 -389.28315 -4.3902124e-07 3.8659461e-07 1.5429996e-06 -3.2466579e-06 -389.28315 0 473460 -389.28315 -389.28315 1.7715867e-08 -1.2007392e-08 7.2533419e-08 -7.3784256e-09 -389.28315 0 Loop time of 0.454257 on 1 procs for 602 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279360769 -389.283154056 -389.283154056 Force two-norm initial, final = 0.635166 1.53601e-10 Force max component initial, final = 0.582017 8.61668e-11 Final line search alpha, max atom move = 1 8.61668e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36847 | 0.36847 | 0.36847 | 0.0 | 81.12 Neigh | 0.024907 | 0.024907 | 0.024907 | 0.0 | 5.48 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 3.36 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.12 Other | | 0.04492 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473460 -389.18612 -389.18612 236.04708 38.031094 90.937962 579.17218 -389.18612 0 473500 -389.19066 -389.19066 -55.326409 -27.946308 -76.874805 -61.158114 -389.19066 0 473600 -389.1908 -389.1908 9.4580713 10.963222 11.341728 6.0692647 -389.1908 0 473700 -389.1908 -389.1908 1.2176784 1.4821337 0.32049698 1.8504045 -389.1908 0 473800 -389.1908 -389.1908 -0.021133451 -0.026882266 -0.020882985 -0.015635101 -389.1908 0 473900 -389.1908 -389.1908 -8.0092537e-06 -8.6366294e-06 -8.0655125e-06 -7.3256191e-06 -389.1908 0 474000 -389.1908 -389.1908 5.2768489e-07 4.8959281e-07 6.1362621e-07 4.7983565e-07 -389.1908 0 474096 -389.1908 -389.1908 -8.2343321e-09 -1.3915311e-08 1.8392362e-08 -2.9180047e-08 -389.1908 0 Loop time of 0.480502 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186124715 -389.190803423 -389.190803423 Force two-norm initial, final = 0.743757 4.84281e-11 Force max component initial, final = 0.68803 3.46597e-11 Final line search alpha, max atom move = 1 3.46597e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38951 | 0.38951 | 0.38951 | 0.0 | 81.06 Neigh | 0.027383 | 0.027383 | 0.027383 | 0.0 | 5.70 Comm | 0.016168 | 0.016168 | 0.016168 | 0.0 | 3.36 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.12 Other | | 0.04674 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474096 -389.13552 -389.13552 126.56268 12.780067 25.219798 341.68819 -389.13552 0 474100 -389.13574 -389.13574 -90.176633 -207.41989 -209.83163 146.72162 -389.13574 0 474200 -389.13696 -389.13696 0.16594291 3.5860257 -1.9945503 -1.0936466 -389.13696 0 474300 -389.13697 -389.13697 0.026213392 0.026294511 0.068713633 -0.016367968 -389.13697 0 474400 -389.13697 -389.13697 0.010366309 0.11090722 0.093255828 -0.17306412 -389.13697 0 474500 -389.13697 -389.13697 -0.020585943 -0.010904466 -0.027181045 -0.023672317 -389.13697 0 474600 -389.13697 -389.13697 -0.00027387759 0.00085849993 -0.0014345847 -0.00024554799 -389.13697 0 474700 -389.13697 -389.13697 -7.4032589e-05 -7.7966833e-05 -7.8960841e-05 -6.5170091e-05 -389.13697 0 474767 -389.13697 -389.13697 1.3440299e-06 1.2596198e-06 2.2026279e-06 5.6984213e-07 -389.13697 0 Loop time of 0.555634 on 1 procs for 671 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 = -389.135519924 -389.136965257 -389.136965257 Force two-norm initial, final = 0.428914 3.27449e-09 Force max component initial, final = 0.406042 2.61806e-09 Final line search alpha, max atom move = 1 2.61806e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45124 | 0.45124 | 0.45124 | 0.0 | 81.21 Neigh | 0.028101 | 0.028101 | 0.028101 | 0.0 | 5.06 Comm | 0.019078 | 0.019078 | 0.019078 | 0.0 | 3.43 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.14 Other | | 0.05629 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474767 -389.03242 -389.03242 298.58823 107.89673 105.50612 682.36182 -389.03242 0 474800 -389.038 -389.038 -44.193385 -64.793936 -75.685003 7.898785 -389.038 0 474900 -389.03836 -389.03836 -0.85531759 -1.677195 -0.35864824 -0.53010955 -389.03836 0 475000 -389.03837 -389.03837 -1.2634255 -0.51974947 -1.3618933 -1.9086337 -389.03837 0 475100 -389.03837 -389.03837 -0.30807169 -0.30621777 -0.088487835 -0.52950945 -389.03837 0 475200 -389.03837 -389.03837 0.00047104394 0.0060785845 -0.0026249146 -0.0020405381 -389.03837 0 475300 -389.03837 -389.03837 2.1098422e-05 -1.487786e-05 1.2176884e-05 6.5996241e-05 -389.03837 0 475400 -389.03837 -389.03837 1.4909451e-05 -2.8024337e-05 4.1905364e-05 3.0847326e-05 -389.03837 0 475460 -389.03837 -389.03837 8.9273383e-09 -2.432759e-09 3.3270311e-08 -4.0555368e-09 -389.03837 0 Loop time of 0.562383 on 1 procs for 693 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 = -389.032416355 -389.038368183 -389.038368183 Force two-norm initial, final = 0.874496 5.23116e-10 Force max component initial, final = 0.811034 1.4279e-10 Final line search alpha, max atom move = 1 1.4279e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4552 | 0.4552 | 0.4552 | 0.0 | 80.94 Neigh | 0.032934 | 0.032934 | 0.032934 | 0.0 | 5.86 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 3.28 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.13 Other | | 0.05494 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 91 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475460 -388.9439 -388.9439 371.46877 240.86283 150.36261 723.18087 -388.9439 0 475500 -388.95023 -388.95023 -23.407138 24.107415 -49.170538 -45.158292 -388.95023 0 475600 -388.95074 -388.95074 0.092440677 0.48113269 1.9279865 -2.1317972 -388.95074 0 475700 -388.95075 -388.95075 -0.7017497 -0.47383764 -0.87257727 -0.75883419 -388.95075 0 475800 -388.95075 -388.95075 -0.17628957 -0.067817021 -0.42305055 -0.03800113 -388.95075 0 475900 -388.95075 -388.95075 -0.00042903183 -0.00093377213 0.00064809293 -0.0010014163 -388.95075 0 476000 -388.95075 -388.95075 -9.7850934e-05 0.0002192012 -0.00068348124 0.00017072724 -388.95075 0 476070 -388.95075 -388.95075 2.3091171e-07 -4.5658397e-06 -4.9766783e-07 5.7562427e-06 -388.95075 0 Loop time of 0.463484 on 1 procs for 610 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.943899697 -388.950746466 -388.950746466 Force two-norm initial, final = 0.962038 1.25025e-08 Force max component initial, final = 0.859957 6.84465e-09 Final line search alpha, max atom move = 1 6.84465e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36527 | 0.36527 | 0.36527 | 0.0 | 78.81 Neigh | 0.039314 | 0.039314 | 0.039314 | 0.0 | 8.48 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 3.40 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.13 Other | | 0.04241 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 110 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476070 -388.8757 -388.8757 341.2898 214.94134 143.27062 665.65745 -388.8757 0 476100 -388.88096 -388.88096 -82.199959 -105.62928 4.0697397 -145.04034 -388.88096 0 476200 -388.88182 -388.88182 -6.9457654 -5.9623989 -10.611807 -4.2630904 -388.88182 0 476300 -388.88185 -388.88185 0.18521078 0.20599248 -0.26184809 0.61148794 -388.88185 0 476400 -388.88185 -388.88185 -0.20833257 -0.71527001 -0.078749114 0.16902142 -388.88185 0 476500 -388.88185 -388.88185 0.018780598 0.11411048 0.17237434 -0.23014302 -388.88185 0 476600 -388.88185 -388.88185 0.015931358 0.017652598 -0.0007179112 0.030859386 -388.88185 0 476700 -388.88185 -388.88185 5.3321023e-05 -0.00025620421 0.00063120687 -0.00021503959 -388.88185 0 476745 -388.88185 -388.88185 -0.00015604914 9.3181277e-05 0.00022524847 -0.00078657717 -388.88185 0 Loop time of 0.555298 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.875699734 -388.881853148 -388.881853148 Force two-norm initial, final = 0.879967 1.20438e-06 Force max component initial, final = 0.792086 9.35834e-07 Final line search alpha, max atom move = 1 9.35834e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43073 | 0.43073 | 0.43073 | 0.0 | 77.57 Neigh | 0.052925 | 0.052925 | 0.052925 | 0.0 | 9.53 Comm | 0.019223 | 0.019223 | 0.019223 | 0.0 | 3.46 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.12 Other | | 0.05161 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476745 -388.82351 -388.82351 235.62629 86.723195 95.239527 524.91614 -388.82351 0 476800 -388.8275 -388.8275 34.760659 37.400211 34.792785 32.088982 -388.8275 0 476900 -388.82776 -388.82776 -1.3424617 -10.069586 2.8600346 3.1821662 -388.82776 0 477000 -388.82776 -388.82776 0.30249506 0.66061186 0.14854768 0.098325631 -388.82776 0 477100 -388.82776 -388.82776 -0.096248244 -0.12902096 -0.11638823 -0.043335541 -388.82776 0 477200 -388.82776 -388.82776 -0.011870703 -0.016861244 0.0071606578 -0.025911523 -388.82776 0 477300 -388.82776 -388.82776 -2.342954e-05 -7.2255244e-05 -0.00011501039 0.00011697701 -388.82776 0 477301 -388.82776 -388.82776 0.0005147905 0.00046998323 0.00041477481 0.00065961346 -388.82776 0 Loop time of 0.442322 on 1 procs for 556 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.823512526 -388.827763707 -388.827763707 Force two-norm initial, final = 0.665786 1.0863e-06 Force max component initial, final = 0.625052 7.85293e-07 Final line search alpha, max atom move = 1 7.85293e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35945 | 0.35945 | 0.35945 | 0.0 | 81.26 Neigh | 0.023711 | 0.023711 | 0.023711 | 0.0 | 5.36 Comm | 0.014688 | 0.014688 | 0.014688 | 0.0 | 3.32 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.13 Other | | 0.04377 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477301 -388.78419 -388.78419 158.68554 143.86023 49.457474 282.73891 -388.78419 0 477400 -388.78594 -388.78594 -2.7626544 -2.8145417 4.6762592 -10.149681 -388.78594 0 477500 -388.78597 -388.78597 -0.88021552 -0.8219446 2.155275 -3.9739769 -388.78597 0 477600 -388.78597 -388.78597 0.0018229273 0.0095666129 -0.066010385 0.061912554 -388.78597 0 477683 -388.78597 -388.78597 0.0023397885 0.0020125743 0.0027369181 0.0022698731 -388.78597 0 Loop time of 0.325971 on 1 procs for 382 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.784190436 -388.785965446 -388.785965446 Force two-norm initial, final = 0.402624 6.74212e-06 Force max component initial, final = 0.336858 3.26227e-06 Final line search alpha, max atom move = 1 3.26227e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24482 | 0.24482 | 0.24482 | 0.0 | 75.11 Neigh | 0.038879 | 0.038879 | 0.038879 | 0.0 | 11.93 Comm | 0.011797 | 0.011797 | 0.011797 | 0.0 | 3.62 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.11 Other | | 0.03004 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 105 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477683 -388.75797 -388.75797 178.78262 263.58363 46.325898 226.43834 -388.75797 0 477700 -388.75905 -388.75905 -23.867432 -17.410889 -58.171481 3.9800733 -388.75905 0 477800 -388.75933 -388.75933 0.10379966 0.48103366 -0.19963473 0.030000036 -388.75933 0 477900 -388.75934 -388.75934 0.88622835 1.965604 -0.20751918 0.90060022 -388.75934 0 478000 -388.75934 -388.75934 0.31232059 0.72802113 0.73592305 -0.52698239 -388.75934 0 478100 -388.75934 -388.75934 -0.02520453 -0.005424755 -0.095305186 0.025116353 -388.75934 0 478200 -388.75934 -388.75934 -0.13247308 -0.2316033 -0.1059731 -0.059842837 -388.75934 0 478300 -388.75934 -388.75934 -0.016141707 0.021537788 -0.019323879 -0.05063903 -388.75934 0 478400 -388.75934 -388.75934 -0.025383934 -0.25903655 0.027381954 0.1555028 -388.75934 0 478500 -388.75934 -388.75934 2.8762035e-05 7.1926662e-06 -3.0090438e-05 0.00010918388 -388.75934 0 478600 -388.75934 -388.75934 3.9416412e-05 3.557449e-05 4.3013266e-05 3.966148e-05 -388.75934 0 478700 -388.75934 -388.75934 3.5639459e-06 6.0031239e-07 9.4505958e-06 6.4092938e-07 -388.75934 0 478800 -388.75934 -388.75934 1.0877493e-08 -1.6708121e-07 2.8591719e-09 1.9685451e-07 -388.75934 0 478873 -388.75934 -388.75934 4.2475114e-09 4.1563467e-09 5.9103769e-09 2.6758105e-09 -388.75934 0 Loop time of 0.888783 on 1 procs for 1190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757967076 -388.759336662 -388.759336662 Force two-norm initial, final = 0.429772 9.6719e-12 Force max component initial, final = 0.314142 7.04791e-12 Final line search alpha, max atom move = 1 7.04791e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74751 | 0.74751 | 0.74751 | 0.0 | 84.10 Neigh | 0.021032 | 0.021032 | 0.021032 | 0.0 | 2.37 Comm | 0.028432 | 0.028432 | 0.028432 | 0.0 | 3.20 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.03 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.14 Other | | 0.09032 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478873 -388.74865 -388.74865 88.036409 166.36585 23.790524 73.952849 -388.74865 0 478900 -388.74889 -388.74889 7.5152152 4.4445381 13.369875 4.7312324 -388.74889 0 479000 -388.74892 -388.74892 -0.073406298 0.26085037 -1.6553921 1.1743228 -388.74892 0 479100 -388.74892 -388.74892 -0.054596581 0.26074516 -0.43679912 0.012264215 -388.74892 0 479173 -388.74892 -388.74892 0.00098611001 -0.0012772562 -0.0029762894 0.0072118756 -388.74892 0 Loop time of 0.212989 on 1 procs for 300 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.748649533 -388.748916424 -388.748916424 Force two-norm initial, final = 0.223629 1.09807e-05 Force max component initial, final = 0.198353 8.59939e-06 Final line search alpha, max atom move = 1 8.59939e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18016 | 0.18016 | 0.18016 | 0.0 | 84.59 Neigh | 0.0047708 | 0.0047708 | 0.0047708 | 0.0 | 2.24 Comm | 0.0067275 | 0.0067275 | 0.0067275 | 0.0 | 3.16 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.11 Other | | 0.02105 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479173 -388.74841 -388.74841 -32.977161 -1.9026736 -23.782965 -73.245845 -388.74841 0 479200 -388.74844 -388.74844 -2.8332538 -2.9358081 -8.1638777 2.5999244 -388.74844 0 479300 -388.74845 -388.74845 0.26415645 0.30326396 0.24038767 0.24881773 -388.74845 0 479400 -388.74845 -388.74845 -0.0011403246 -0.0090146729 -0.00038523435 0.0059789335 -388.74845 0 479500 -388.74845 -388.74845 0.0029503005 0.0019831766 0.0048201545 0.0020475704 -388.74845 0 479600 -388.74845 -388.74845 -9.0355225e-05 -8.7538076e-05 -9.9407925e-05 -8.4119674e-05 -388.74845 0 479700 -388.74845 -388.74845 3.9765537e-08 -5.7312109e-08 1.3115369e-07 4.545503e-08 -388.74845 0 479800 -388.74845 -388.74845 2.5759105e-10 5.3620431e-09 2.0651744e-09 -6.6544443e-09 -388.74845 0 479900 -388.74845 -388.74845 -1.2708921e-09 5.8184648e-09 -6.9322457e-09 -2.6988955e-09 -388.74845 0 479908 -388.74845 -388.74845 4.5838492e-09 1.3010589e-08 6.5320412e-10 8.7754955e-11 -388.74845 0 Loop time of 0.567763 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.748407285 -388.74845313 -388.74845313 Force two-norm initial, final = 0.0923295 1.69218e-11 Force max component initial, final = 0.0873445 1.55133e-11 Final line search alpha, max atom move = 1 1.55133e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46802 | 0.46802 | 0.46802 | 0.0 | 82.43 Neigh | 0.023675 | 0.023675 | 0.023675 | 0.0 | 4.17 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 3.28 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.13 Other | | 0.05658 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479908 -388.75837 -388.75837 -159.45481 -194.60811 -70.375085 -213.38125 -388.75837 0 480000 -388.75916 -388.75916 0.21104013 0.35010216 0.057750171 0.22526806 -388.75916 0 480100 -388.75917 -388.75917 0.358935 0.45129154 0.26340201 0.36211145 -388.75917 0 480200 -388.75917 -388.75917 -0.0038688317 -0.0062446007 0.00066651253 -0.006028407 -388.75917 0 480300 -388.75917 -388.75917 -8.4835385e-05 0.00069298612 -0.00011584523 -0.00083164705 -388.75917 0 480400 -388.75917 -388.75917 -5.793986e-06 7.226072e-05 -0.00016749231 7.7849629e-05 -388.75917 0 480500 -388.75917 -388.75917 -1.1374089e-06 -3.3233476e-06 1.4766608e-05 -1.4855487e-05 -388.75917 0 480600 -388.75917 -388.75917 1.3523424e-07 2.0490335e-07 1.6066455e-07 4.013482e-08 -388.75917 0 480700 -388.75917 -388.75917 -9.8083656e-08 -9.2096586e-08 -1.0824262e-07 -9.3911759e-08 -388.75917 0 480719 -388.75917 -388.75917 -1.2917697e-08 -9.8571879e-09 -1.5328435e-08 -1.3567467e-08 -388.75917 0 Loop time of 0.590678 on 1 procs for 811 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.758372846 -388.759172214 -388.759172214 Force two-norm initial, final = 0.359694 3.37738e-11 Force max component initial, final = 0.254435 1.82696e-11 Final line search alpha, max atom move = 1 1.82696e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5016 | 0.5016 | 0.5016 | 0.0 | 84.92 Neigh | 0.010251 | 0.010251 | 0.010251 | 0.0 | 1.74 Comm | 0.018385 | 0.018385 | 0.018385 | 0.0 | 3.11 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.14 Other | | 0.05947 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480719 -388.78579 -388.78579 -224.92903 -263.19487 -86.547443 -325.04478 -388.78579 0 480800 -388.78764 -388.78764 -15.836126 -3.4695167 -11.572308 -32.466553 -388.78764 0 480900 -388.78769 -388.78769 -3.2122888 -2.6898861 -4.8283404 -2.1186397 -388.78769 0 481000 -388.78769 -388.78769 -0.33270431 -0.32571096 -0.38274077 -0.28966119 -388.78769 0 481100 -388.78769 -388.78769 0.091926785 0.065123713 0.089142105 0.12151454 -388.78769 0 481200 -388.78769 -388.78769 -2.2257554e-05 -2.753545e-05 -4.4173281e-05 4.9360672e-06 -388.78769 0 481300 -388.78769 -388.78769 1.1545971e-07 7.3951375e-07 4.7506861e-06 -5.1438208e-06 -388.78769 0 481400 -388.78769 -388.78769 3.4148389e-08 3.8308467e-08 -7.3458017e-10 6.4871281e-08 -388.78769 0 481500 -388.78769 -388.78769 -2.0100387e-08 4.7292297e-09 -4.7011943e-08 -1.8018447e-08 -388.78769 0 481541 -388.78769 -388.78769 -1.1033163e-08 -1.1711014e-08 -1.4926299e-08 -6.4621752e-09 -388.78769 0 Loop time of 0.655442 on 1 procs for 822 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.785787832 -388.787691807 -388.787691807 Force two-norm initial, final = 0.520786 2.61007e-11 Force max component initial, final = 0.387453 1.77819e-11 Final line search alpha, max atom move = 1 1.77819e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5284 | 0.5284 | 0.5284 | 0.0 | 80.62 Neigh | 0.040821 | 0.040821 | 0.040821 | 0.0 | 6.23 Comm | 0.02185 | 0.02185 | 0.02185 | 0.0 | 3.33 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.13 Other | | 0.06337 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 109 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481541 -388.82942 -388.82942 -187.8945 -135.09639 -82.914132 -345.67299 -388.82942 0 481600 -388.83144 -388.83144 -2.4834672 -7.6846422 -5.1946914 5.428932 -388.83144 0 481700 -388.83149 -388.83149 -0.50123195 -0.31633739 -0.78585859 -0.40149988 -388.83149 0 481800 -388.83149 -388.83149 -0.1941651 -0.16269491 -0.27112752 -0.14867285 -388.83149 0 481900 -388.83149 -388.83149 0.062946512 0.038223513 -0.084111263 0.23472729 -388.83149 0 482000 -388.83149 -388.83149 0.022715234 0.0084403227 0.026390913 0.033314465 -388.83149 0 482100 -388.83149 -388.83149 0.0013406008 0.0026879157 0.00022204052 0.0011118462 -388.83149 0 482195 -388.83149 -388.83149 -0.0008452819 -0.00048615324 -0.0012448052 -0.00080488725 -388.83149 0 Loop time of 0.489838 on 1 procs for 654 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 = -388.829420642 -388.831489052 -388.831489052 Force two-norm initial, final = 0.47116 2.26144e-06 Force max component initial, final = 0.411866 1.48255e-06 Final line search alpha, max atom move = 1 1.48255e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39966 | 0.39966 | 0.39966 | 0.0 | 81.59 Neigh | 0.025901 | 0.025901 | 0.025901 | 0.0 | 5.29 Comm | 0.016292 | 0.016292 | 0.016292 | 0.0 | 3.33 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.12 Other | | 0.04731 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482195 -388.88374 -388.88374 -183.11806 -80.12359 -90.641097 -378.5895 -388.88374 0 482200 -388.88528 -388.88528 16.104192 -164.95238 -122.86061 336.12557 -388.88528 0 482300 -388.8862 -388.8862 4.1541066 -9.4644763 14.647236 7.2795599 -388.8862 0 482400 -388.88622 -388.88622 0.63656737 0.60706388 0.21060809 1.0920301 -388.88622 0 482500 -388.88622 -388.88622 1.081791 0.95439262 0.97313031 1.3178502 -388.88622 0 482600 -388.88622 -388.88622 -0.32743011 -0.50215685 -0.38125723 -0.098876235 -388.88622 0 482700 -388.88622 -388.88622 -0.332942 -0.31254906 -0.44769179 -0.23858515 -388.88622 0 482800 -388.88622 -388.88622 -0.19884821 -0.20403779 -0.10032154 -0.2921853 -388.88622 0 482900 -388.88622 -388.88622 -0.11814492 -0.34554048 -0.008545579 -0.00034870198 -388.88622 0 483000 -388.88622 -388.88622 0.02670822 0.025770716 0.028163451 0.026190493 -388.88622 0 483100 -388.88622 -388.88622 0.00010495131 0.00010018817 0.00012073052 9.3935237e-05 -388.88622 0 483200 -388.88622 -388.88622 3.2538021e-07 7.0861842e-06 -6.6994767e-06 5.8943321e-07 -388.88622 0 483300 -388.88622 -388.88622 -1.0642491e-06 -1.0353745e-06 -8.8185133e-07 -1.2755215e-06 -388.88622 0 483400 -388.88622 -388.88622 -3.252984e-08 -3.9649276e-08 -2.9316879e-08 -2.8623365e-08 -388.88622 0 483484 -388.88622 -388.88622 -2.6545846e-08 -3.6915276e-08 -2.8157569e-08 -1.4564692e-08 -388.88622 0 Loop time of 0.97343 on 1 procs for 1289 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.883738098 -388.886217453 -388.886217453 Force two-norm initial, final = 0.4968 6.14052e-11 Force max component initial, final = 0.450932 4.39549e-11 Final line search alpha, max atom move = 1 4.39549e-11 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81705 | 0.81705 | 0.81705 | 0.0 | 83.93 Neigh | 0.026853 | 0.026853 | 0.026853 | 0.0 | 2.76 Comm | 0.030676 | 0.030676 | 0.030676 | 0.0 | 3.15 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.13 Other | | 0.09734 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483484 -388.94727 -388.94727 -259.29767 -194.00618 -117.90621 -465.98062 -388.94727 0 483500 -388.95043 -388.95043 -191.83791 -190.39588 -110.10593 -275.01191 -388.95043 0 483600 -388.95103 -388.95103 6.5516542 10.596031 13.609401 -4.5504691 -388.95103 0 483700 -388.95104 -388.95104 0.004023824 -0.44219306 -0.50082612 0.95509065 -388.95104 0 483800 -388.95104 -388.95104 -0.1618509 0.20607541 -0.26967383 -0.42195428 -388.95104 0 483900 -388.95104 -388.95104 0.021946369 -0.040301286 0.081668789 0.024471605 -388.95104 0 484000 -388.95104 -388.95104 -0.0012106883 -0.0016432995 -0.00072325479 -0.0012655106 -388.95104 0 484100 -388.95104 -388.95104 -9.8272276e-06 -1.2452581e-05 -4.6946848e-06 -1.2334417e-05 -388.95104 0 484200 -388.95104 -388.95104 -5.086664e-09 -3.7067599e-06 3.1391341e-06 5.5236581e-07 -388.95104 0 484274 -388.95104 -388.95104 4.6184206e-08 4.2117205e-08 3.5574885e-08 6.0860528e-08 -388.95104 0 Loop time of 0.552983 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 = -388.947274147 -388.951041841 -388.951041841 Force two-norm initial, final = 0.645502 1.82229e-10 Force max component initial, final = 0.554845 7.24626e-11 Final line search alpha, max atom move = 1 7.24626e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44171 | 0.44171 | 0.44171 | 0.0 | 79.88 Neigh | 0.041996 | 0.041996 | 0.041996 | 0.0 | 7.59 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 3.36 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.12 Other | | 0.04988 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484274 -389.02506 -389.02506 -303.78084 -257.22617 -126.54947 -527.56687 -389.02506 0 484300 -389.02938 -389.02938 -112.03586 -190.331 -94.660696 -51.115892 -389.02938 0 484400 -389.02977 -389.02977 -3.2379095 -4.7576179 -5.5251779 0.56906739 -389.02977 0 484500 -389.02977 -389.02977 -3.2027762 -0.17709393 -6.6464436 -2.7847911 -389.02977 0 484600 -389.02978 -389.02978 -2.0631049 -1.8161559 -4.3570393 -0.016119567 -389.02978 0 484700 -389.02978 -389.02978 0.53836329 0.075730234 -0.0743634 1.613723 -389.02978 0 484800 -389.02978 -389.02978 0.19338321 -0.35219707 0.38877208 0.54357462 -389.02978 0 484900 -389.02978 -389.02978 0.2930562 1.1798893 -0.40015298 0.099432305 -389.02978 0 485000 -389.02978 -389.02978 -0.017095413 -0.075915368 0.0041989034 0.020430226 -389.02978 0 485100 -389.02978 -389.02978 -0.010235616 -0.0048035887 -0.01852802 -0.0073752387 -389.02978 0 485200 -389.02978 -389.02978 -0.0027372265 0.001876443 -0.0050091294 -0.005078993 -389.02978 0 Loop time of 0.62574 on 1 procs for 926 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025058661 -389.02977968 -389.02977968 Force two-norm initial, final = 0.747931 8.82742e-06 Force max component initial, final = 0.6279 6.04434e-06 Final line search alpha, max atom move = 1 6.04434e-06 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51872 | 0.51872 | 0.51872 | 0.0 | 82.90 Neigh | 0.026379 | 0.026379 | 0.026379 | 0.0 | 4.22 Comm | 0.020246 | 0.020246 | 0.020246 | 0.0 | 3.24 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.13 Other | | 0.05945 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485200 -389.11353 -389.11353 -344.93153 -195.76669 -88.603248 -750.42466 -389.11353 0 485300 -389.12089 -389.12089 -35.646165 -14.200054 -46.406913 -46.33153 -389.12089 0 485400 -389.12098 -389.12098 0.057888332 -0.15255594 0.26876514 0.057455793 -389.12098 0 485500 -389.12098 -389.12098 -0.3728283 -0.50197881 -0.37929959 -0.23720649 -389.12098 0 485600 -389.12098 -389.12098 -0.12976549 -0.15684271 -0.14991533 -0.082538418 -389.12098 0 485700 -389.12098 -389.12098 0.0085771907 0.024826949 -0.015575829 0.016480452 -389.12098 0 485790 -389.12098 -389.12098 -0.018144015 -0.026999189 -0.013954564 -0.01347829 -389.12098 0 Loop time of 0.447566 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113529288 -389.120984516 -389.120984516 Force two-norm initial, final = 0.95929 5.15235e-05 Force max component initial, final = 0.892715 3.20982e-05 Final line search alpha, max atom move = 1 3.20982e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3431 | 0.3431 | 0.3431 | 0.0 | 76.66 Neigh | 0.048288 | 0.048288 | 0.048288 | 0.0 | 10.79 Comm | 0.015782 | 0.015782 | 0.015782 | 0.0 | 3.53 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.12 Other | | 0.03975 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 134 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485790 -389.21332 -389.21332 -283.29166 -86.627474 -53.609351 -709.63817 -389.21332 0 485800 -389.21776 -389.21776 262.15286 137.93445 107.81781 540.70631 -389.21776 0 485900 -389.21972 -389.21972 -1.4156546 -6.8850997 -2.0127218 4.6508576 -389.21972 0 486000 -389.21975 -389.21975 0.42826845 0.81085919 0.24233704 0.23160914 -389.21975 0 486100 -389.21975 -389.21975 -0.21569674 -0.58211401 0.014977226 -0.07995344 -389.21975 0 486200 -389.21975 -389.21975 0.034163455 0.011531306 0.067220251 0.023738807 -389.21975 0 486300 -389.21975 -389.21975 0.0012570233 -0.0017023771 0.0021658486 0.0033075984 -389.21975 0 486400 -389.21975 -389.21975 0.0012168295 -1.009082e-06 0.00087356089 0.0027779367 -389.21975 0 486500 -389.21975 -389.21975 0.00068106437 0.00081216433 0.0006731486 0.00055788018 -389.21975 0 486543 -389.21975 -389.21975 -3.1545398e-05 -3.8591698e-05 -3.4090228e-05 -2.1954267e-05 -389.21975 0 Loop time of 0.557356 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213319567 -389.219749252 -389.219749252 Force two-norm initial, final = 0.886715 2.10641e-07 Force max component initial, final = 0.84365 4.58522e-08 Final line search alpha, max atom move = 1 4.58522e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4584 | 0.4584 | 0.4584 | 0.0 | 82.25 Neigh | 0.026491 | 0.026491 | 0.026491 | 0.0 | 4.75 Comm | 0.018039 | 0.018039 | 0.018039 | 0.0 | 3.24 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.12 Other | | 0.05361 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486543 -389.30956 -389.30956 -222.83762 -51.21977 -26.005175 -591.28792 -389.30956 0 486600 -389.31435 -389.31435 41.843725 36.784924 53.415368 35.330882 -389.31435 0 486700 -389.31449 -389.31449 0.72132118 5.7223076 0.58816443 -4.1465085 -389.31449 0 486800 -389.31449 -389.31449 -0.04102042 -0.040027992 -0.048577412 -0.034455855 -389.31449 0 486900 -389.31449 -389.31449 -0.0061342533 -0.0068148798 -0.0028373585 -0.0087505216 -389.31449 0 487000 -389.31449 -389.31449 0.00036346432 0.00036883505 0.00035255946 0.00036899844 -389.31449 0 487100 -389.31449 -389.31449 5.8425047e-06 6.9332099e-06 7.0464911e-06 3.5478131e-06 -389.31449 0 487200 -389.31449 -389.31449 5.0574156e-08 4.0766155e-08 8.9265714e-08 2.1690599e-08 -389.31449 0 487270 -389.31449 -389.31449 -6.2161881e-10 -5.8189344e-10 -1.215454e-09 -6.7508996e-11 -389.31449 0 Loop time of 0.553177 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309563104 -389.314491199 -389.314491199 Force two-norm initial, final = 0.743176 2.72991e-12 Force max component initial, final = 0.702618 1.44371e-12 Final line search alpha, max atom move = 1 1.44371e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45192 | 0.45192 | 0.45192 | 0.0 | 81.69 Neigh | 0.028397 | 0.028397 | 0.028397 | 0.0 | 5.13 Comm | 0.018091 | 0.018091 | 0.018091 | 0.0 | 3.27 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.12 Other | | 0.05396 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 77 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487270 -389.39048 -389.39048 -198.52396 -96.938513 -51.855611 -446.77776 -389.39048 0 487300 -389.39377 -389.39377 -80.803877 -74.102127 -62.173784 -106.13572 -389.39377 0 487400 -389.39391 -389.39391 -1.81593 -1.7792687 -2.8229443 -0.84557706 -389.39391 0 487500 -389.39392 -389.39392 -0.45212199 -0.77714156 -0.51472472 -0.064499681 -389.39392 0 487600 -389.39392 -389.39392 -1.1369519 -1.2839782 -0.072294118 -2.0545834 -389.39392 0 487700 -389.39392 -389.39392 0.051757103 0.059359626 0.050509033 0.045402649 -389.39392 0 487800 -389.39392 -389.39392 0.0048383384 -0.016342821 -0.010589763 0.041447599 -389.39392 0 487870 -389.39392 -389.39392 0.0011992844 0.0013277918 0.0012553775 0.0010146837 -389.39392 0 Loop time of 0.432488 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390482607 -389.39392046 -389.39392046 Force two-norm initial, final = 0.583802 3.59882e-06 Force max component initial, final = 0.53072 1.57669e-06 Final line search alpha, max atom move = 1 1.57669e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3451 | 0.3451 | 0.3451 | 0.0 | 79.79 Neigh | 0.033094 | 0.033094 | 0.033094 | 0.0 | 7.65 Comm | 0.014408 | 0.014408 | 0.014408 | 0.0 | 3.33 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.11 Other | | 0.03931 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487870 -389.44599 -389.44599 -140.28197 -85.776544 -67.599022 -267.47035 -389.44599 0 487900 -389.44763 -389.44763 -68.43285 -77.535328 -71.885774 -55.877449 -389.44763 0 488000 -389.44774 -389.44774 -8.7598326 -7.1119595 -8.6709346 -10.496604 -389.44774 0 488100 -389.44774 -389.44774 -0.041839657 0.0053819706 -0.14345038 0.012549441 -389.44774 0 488200 -389.44774 -389.44774 -0.00024907274 -0.00042131855 0.00071610045 -0.0010420001 -389.44774 0 488300 -389.44774 -389.44774 -2.6127231e-06 1.7121166e-05 3.1847895e-05 -5.680723e-05 -389.44774 0 488400 -389.44774 -389.44774 -2.5170836e-09 -8.4756053e-09 -1.2502169e-08 1.3426523e-08 -389.44774 0 488495 -389.44774 -389.44774 -2.1589745e-09 -1.7690147e-09 -1.8529983e-09 -2.8549106e-09 -389.44774 0 Loop time of 0.451202 on 1 procs for 625 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 = -389.44598644 -389.447742246 -389.447742246 Force two-norm initial, final = 0.374144 5.10631e-12 Force max component initial, final = 0.317637 3.39054e-12 Final line search alpha, max atom move = 1 3.39054e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3692 | 0.3692 | 0.3692 | 0.0 | 81.83 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 5.42 Comm | 0.014697 | 0.014697 | 0.014697 | 0.0 | 3.26 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.13 Other | | 0.04215 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488495 -389.4699 -389.4699 -5.2084348 35.866719 -9.3736284 -42.118395 -389.4699 0 488500 -389.47006 -389.47006 2.0802492 9.7808459 -4.5152703 0.9751721 -389.47006 0 488600 -389.47008 -389.47008 0.1246969 0.28254315 0.052055973 0.039491582 -389.47008 0 488700 -389.47008 -389.47008 0.010698894 0.011171661 0.012230314 0.0086947088 -389.47008 0 488800 -389.47008 -389.47008 0.010551784 -0.0016623253 0.028731138 0.004586541 -389.47008 0 488900 -389.47008 -389.47008 0.0001578648 0.0001612099 0.00016323211 0.00014915238 -389.47008 0 489000 -389.47008 -389.47008 -7.6350766e-08 -1.1579093e-07 -6.0677512e-08 -5.2583862e-08 -389.47008 0 489013 -389.47008 -389.47008 -1.9463936e-07 4.0057708e-08 -2.9109126e-07 -3.3288453e-07 -389.47008 0 Loop time of 0.386668 on 1 procs for 518 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 = -389.469899627 -389.470084543 -389.470084543 Force two-norm initial, final = 0.0862137 5.70632e-10 Force max component initial, final = 0.050008 3.95255e-10 Final line search alpha, max atom move = 1 3.95255e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3318 | 0.3318 | 0.3318 | 0.0 | 85.81 Neigh | 0.0021558 | 0.0021558 | 0.0021558 | 0.0 | 0.56 Comm | 0.011966 | 0.011966 | 0.011966 | 0.0 | 3.09 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.29 Other | | 0.03952 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 489013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489013 -389.45719 -389.45719 -3.419529 53.971908 -18.203917 -46.026578 -389.45719 0 489100 -389.45744 -389.45744 -0.50723919 -1.2497946 1.7238746 -1.9957976 -389.45744 0 489200 -389.45744 -389.45744 -0.095555797 -0.096140893 -0.14142097 -0.049105526 -389.45744 0 489300 -389.45744 -389.45744 -0.086365834 -0.10926702 -0.078853297 -0.070977189 -389.45744 0 489400 -389.45744 -389.45744 0.082735081 0.12812823 0.10389777 0.016179246 -389.45744 0 489500 -389.45744 -389.45744 0.00015244061 0.00062746192 0.00379077 -0.00396091 -389.45744 0 489600 -389.45744 -389.45744 -0.000820517 -0.00083040261 -0.00072052843 -0.00091061995 -389.45744 0 489661 -389.45744 -389.45744 -0.00026664077 -0.00028767884 -0.00021764454 -0.00029459893 -389.45744 0 Loop time of 0.463362 on 1 procs for 648 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457187664 -389.457444733 -389.457444733 Force two-norm initial, final = 0.110523 5.6079e-07 Force max component initial, final = 0.0640817 3.49806e-07 Final line search alpha, max atom move = 1 3.49806e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3985 | 0.3985 | 0.3985 | 0.0 | 86.00 Neigh | 0.003809 | 0.003809 | 0.003809 | 0.0 | 0.82 Comm | 0.014351 | 0.014351 | 0.014351 | 0.0 | 3.10 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.13 Other | | 0.04593 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 489661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489661 -389.41256 -389.41256 94.698397 82.634253 -14.565453 216.02639 -389.41256 0 489700 -389.41402 -389.41402 16.134371 70.590523 -0.46425978 -21.72315 -389.41402 0 489800 -389.41405 -389.41405 -1.1478231 -0.86274024 -1.1742356 -1.4064935 -389.41405 0 489900 -389.41405 -389.41405 0.17195791 0.29326257 0.089781357 0.13282979 -389.41405 0 490000 -389.41405 -389.41405 0.0021344454 0.0020124914 0.0023744798 0.0020163651 -389.41405 0 490100 -389.41405 -389.41405 2.6103501e-07 -2.6458155e-05 5.1912302e-05 -2.4671042e-05 -389.41405 0 490197 -389.41405 -389.41405 -1.9522575e-08 -6.4514395e-08 7.1094221e-09 -1.1627509e-09 -389.41405 0 Loop time of 0.390587 on 1 procs for 536 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 = -389.412556501 -389.414052048 -389.414052048 Force two-norm initial, final = 0.316448 1.97361e-10 Force max component initial, final = 0.256489 7.66075e-11 Final line search alpha, max atom move = 1 7.66075e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32537 | 0.32537 | 0.32537 | 0.0 | 83.30 Neigh | 0.014592 | 0.014592 | 0.014592 | 0.0 | 3.74 Comm | 0.012302 | 0.012302 | 0.012302 | 0.0 | 3.15 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.12 Other | | 0.03775 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490197 -389.34334 -389.34334 164.78585 65.061263 37.801769 391.49453 -389.34334 0 490200 -389.34371 -389.34371 373.38681 355.38233 337.24342 427.53466 -389.34371 0 490300 -389.3462 -389.3462 -8.8669459 -11.304449 -7.4256967 -7.8706919 -389.3462 0 490400 -389.34621 -389.34621 0.29133212 -1.1839302 0.75196015 1.3059664 -389.34621 0 490500 -389.34621 -389.34621 0.31091337 0.010668365 0.78669985 0.1353719 -389.34621 0 490600 -389.34621 -389.34621 0.0020574116 -0.014444115 0.0027593606 0.017856989 -389.34621 0 490700 -389.34621 -389.34621 0.0011830561 0.0070300289 -0.0054661609 0.0019853004 -389.34621 0 490739 -389.34621 -389.34621 7.8442396e-05 -0.00074161057 0.00019466112 0.00078227664 -389.34621 0 Loop time of 0.383212 on 1 procs for 542 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343343635 -389.346210876 -389.346210876 Force two-norm initial, final = 0.517317 3.57051e-06 Force max component initial, final = 0.46488 1.0456e-06 Final line search alpha, max atom move = 1 1.0456e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32004 | 0.32004 | 0.32004 | 0.0 | 83.52 Neigh | 0.013268 | 0.013268 | 0.013268 | 0.0 | 3.46 Comm | 0.012379 | 0.012379 | 0.012379 | 0.0 | 3.23 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.13 Other | | 0.03692 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490739 -389.25825 -389.25825 197.07276 34.827743 56.992713 499.39783 -389.25825 0 490800 -389.26207 -389.26207 -5.5336247 -6.7110112 -7.7886733 -2.1011895 -389.26207 0 490900 -389.26211 -389.26211 -0.43213738 -0.6499208 -0.82678372 0.18029239 -389.26211 0 491000 -389.26212 -389.26212 0.21701564 0.15903038 0.39883197 0.093184554 -389.26212 0 491100 -389.26212 -389.26212 0.063625653 -0.0095931446 0.13149747 0.068972639 -389.26212 0 491200 -389.26212 -389.26212 0.030119411 -0.13008903 0.082694691 0.13775258 -389.26212 0 491300 -389.26212 -389.26212 0.0087778768 0.0057595947 0.0097637448 0.010810291 -389.26212 0 491400 -389.26212 -389.26212 0.00021535784 -0.00032406499 0.0004826029 0.00048753561 -389.26212 0 491407 -389.26212 -389.26212 -0.00038947391 -0.0014494093 0.0015278367 -0.0012468491 -389.26212 0 Loop time of 0.50547 on 1 procs for 668 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.258247611 -389.262120026 -389.262120026 Force two-norm initial, final = 0.643166 2.93745e-06 Force max component initial, final = 0.593141 1.81513e-06 Final line search alpha, max atom move = 1 1.81513e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4103 | 0.4103 | 0.4103 | 0.0 | 81.17 Neigh | 0.029464 | 0.029464 | 0.029464 | 0.0 | 5.83 Comm | 0.016663 | 0.016663 | 0.016663 | 0.0 | 3.30 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.14 Other | | 0.04822 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491407 -389.16629 -389.16629 230.17321 45.282591 74.982116 570.25491 -389.16629 0 491500 -389.17079 -389.17079 -7.7005682 -13.890086 -7.9353941 -1.2762248 -389.17079 0 491600 -389.17082 -389.17082 4.7667189 4.6155036 6.0982555 3.5863975 -389.17082 0 491700 -389.17082 -389.17082 -0.052986002 -0.061787877 -0.038834524 -0.058335606 -389.17082 0 491800 -389.17082 -389.17082 0.069954682 0.038539218 0.080075537 0.091249291 -389.17082 0 491900 -389.17082 -389.17082 0.0044988478 0.0018032466 0.0028433339 0.0088499629 -389.17082 0 492000 -389.17082 -389.17082 0.013055759 -0.050570684 0.053369529 0.036368431 -389.17082 0 492100 -389.17082 -389.17082 0.030799791 0.058882958 0.03438648 -0.00087006604 -389.17082 0 492200 -389.17082 -389.17082 -8.9108789e-06 9.2744194e-05 0.00032364584 -0.00044312267 -389.17082 0 492215 -389.17082 -389.17082 1.3725622e-05 4.2377339e-05 -2.1641371e-05 2.0440898e-05 -389.17082 0 Loop time of 0.562659 on 1 procs for 808 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 = -389.166288052 -389.170816954 -389.170816954 Force two-norm initial, final = 0.729 1.57234e-07 Force max component initial, final = 0.677491 5.03696e-08 Final line search alpha, max atom move = 1 5.03696e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46594 | 0.46594 | 0.46594 | 0.0 | 82.81 Neigh | 0.024504 | 0.024504 | 0.024504 | 0.0 | 4.36 Comm | 0.018056 | 0.018056 | 0.018056 | 0.0 | 3.21 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.13 Other | | 0.05327 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 74 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492215 -389.07624 -389.07624 270.44598 111.01412 102.27264 598.05119 -389.07624 0 492300 -389.08102 -389.08102 6.808476 6.6163767 15.534718 -1.7256663 -389.08102 0 492400 -389.08107 -389.08107 0.062222991 0.068944305 -0.10082597 0.21855064 -389.08107 0 492500 -389.08107 -389.08107 0.065629094 -0.03327069 0.19754701 0.032610965 -389.08107 0 492600 -389.08107 -389.08107 0.00021978857 -0.00089488909 0.0014916495 6.2605324e-05 -389.08107 0 492700 -389.08107 -389.08107 0.00084793979 0.00026515855 0.0021385469 0.00014011392 -389.08107 0 492800 -389.08107 -389.08107 4.4090999e-07 -1.0517091e-06 7.3608483e-07 1.6383543e-06 -389.08107 0 492900 -389.08107 -389.08107 -1.4990765e-07 4.5831307e-08 -1.0555677e-06 5.6001343e-07 -389.08107 0 493000 -389.08107 -389.08107 -7.7543759e-10 1.0725605e-10 4.09245e-09 -6.5260188e-09 -389.08107 0 493092 -389.08107 -389.08107 1.0220941e-09 6.7680503e-09 -3.9757076e-09 2.7393961e-10 -389.08107 0 Loop time of 0.682727 on 1 procs for 877 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 = -389.07624134 -389.081074957 -389.081074957 Force two-norm initial, final = 0.7729 9.5289e-12 Force max component initial, final = 0.710762 8.0473e-12 Final line search alpha, max atom move = 1 8.0473e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56451 | 0.56451 | 0.56451 | 0.0 | 82.68 Neigh | 0.028 | 0.028 | 0.028 | 0.0 | 4.10 Comm | 0.021806 | 0.021806 | 0.021806 | 0.0 | 3.19 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.13 Other | | 0.06737 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493092 -388.99741 -388.99741 301.69665 189.09909 120.38026 595.61061 -388.99741 0 493100 -389.00038 -389.00038 115.21512 105.36632 95.939308 144.33972 -389.00038 0 493200 -389.00217 -389.00217 -3.1989669 -2.6675261 3.8153697 -10.744744 -389.00217 0 493300 -389.00222 -389.00222 0.0052551745 -0.012777259 0.021076608 0.0074661749 -389.00222 0 493400 -389.00222 -389.00222 0.230196 0.44128807 0.26961097 -0.020311047 -389.00222 0 493500 -389.00222 -389.00222 0.0064541929 0.017488446 0.00077409095 0.0011000412 -389.00222 0 493600 -389.00222 -389.00222 0.00033704914 -0.00020423382 0.00058069018 0.00063469106 -389.00222 0 493700 -389.00222 -389.00222 1.4651752e-05 4.6346355e-06 2.8298407e-05 1.1022213e-05 -389.00222 0 493800 -389.00222 -389.00222 1.9639814e-06 2.8649781e-06 3.8556073e-06 -8.2864119e-07 -389.00222 0 493898 -389.00222 -389.00222 2.6188374e-08 4.3918478e-08 2.350578e-08 1.1140864e-08 -389.00222 0 Loop time of 0.662417 on 1 procs for 806 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 = -388.997413387 -389.002218642 -389.002218642 Force two-norm initial, final = 0.790323 6.20081e-11 Force max component initial, final = 0.708176 5.22423e-11 Final line search alpha, max atom move = 1 5.22423e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5404 | 0.5404 | 0.5404 | 0.0 | 81.58 Neigh | 0.033758 | 0.033758 | 0.033758 | 0.0 | 5.10 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 3.28 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.13 Other | | 0.06549 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493898 -388.93556 -388.93556 252.77992 131.45236 105.70502 521.18239 -388.93556 0 493900 -388.93577 -388.93577 -22.605081 16.916655 22.501597 -107.23349 -388.93577 0 494000 -388.93919 -388.93919 -64.424267 -78.931253 -55.928084 -58.413464 -388.93919 0 494100 -388.93925 -388.93925 0.21385638 -0.26060566 0.64366343 0.25851135 -388.93925 0 494200 -388.93925 -388.93925 -0.0012329674 -6.459015e-05 -0.0011302244 -0.0025040877 -388.93925 0 494269 -388.93925 -388.93925 -0.020375109 -0.005554673 -0.040507963 -0.015062692 -388.93925 0 Loop time of 0.299541 on 1 procs for 371 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.935562287 -388.939254658 -388.939254658 Force two-norm initial, final = 0.67772 5.33673e-05 Force max component initial, final = 0.620014 4.8219e-05 Final line search alpha, max atom move = 1 4.8219e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23268 | 0.23268 | 0.23268 | 0.0 | 77.68 Neigh | 0.028922 | 0.028922 | 0.028922 | 0.0 | 9.66 Comm | 0.01035 | 0.01035 | 0.01035 | 0.0 | 3.46 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.13 Other | | 0.02713 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494269 -388.88635 -388.88635 151.47604 4.3572986 56.64825 393.42256 -388.88635 0 494300 -388.88829 -388.88829 -65.641299 -93.960564 -114.35207 11.38874 -388.88829 0 494400 -388.88863 -388.88863 -3.8656047 -2.6817388 -1.4970016 -7.4180738 -388.88863 0 494500 -388.88863 -388.88863 -0.99535538 -1.0851341 -0.96876838 -0.93216369 -388.88863 0 494600 -388.88863 -388.88863 -0.60917415 -0.71568368 -0.61538615 -0.49645262 -388.88863 0 494700 -388.88863 -388.88863 -0.0003229953 0.0065106936 -0.0096957755 0.002216096 -388.88863 0 494800 -388.88863 -388.88863 0.0069592738 0.009704771 0.0015026971 0.0096703534 -388.88863 0 494900 -388.88863 -388.88863 0.0015978499 -0.0014235942 0.0011282711 0.0050888727 -388.88863 0 495000 -388.88863 -388.88863 -6.853127e-07 -7.4571512e-06 -1.2979528e-05 1.8380741e-05 -388.88863 0 495004 -388.88863 -388.88863 -1.361189e-05 0.00038205969 -0.00033525291 -8.7642444e-05 -388.88863 0 Loop time of 0.566156 on 1 procs for 735 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 = -388.886348949 -388.888633457 -388.888633457 Force two-norm initial, final = 0.491534 6.15746e-07 Force max component initial, final = 0.468253 4.54941e-07 Final line search alpha, max atom move = 1 4.54941e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45371 | 0.45371 | 0.45371 | 0.0 | 80.14 Neigh | 0.039498 | 0.039498 | 0.039498 | 0.0 | 6.98 Comm | 0.018938 | 0.018938 | 0.018938 | 0.0 | 3.34 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.12 Other | | 0.05317 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495004 -388.85085 -388.85085 173.56969 114.53216 48.129574 358.04735 -388.85085 0 495100 -388.85286 -388.85286 20.883285 11.546532 17.843047 33.260277 -388.85286 0 495200 -388.85292 -388.85292 -0.035019565 0.62002648 -0.44623894 -0.27884623 -388.85292 0 495300 -388.85292 -388.85292 -0.091383881 -0.18764543 0.031558999 -0.11806522 -388.85292 0 495400 -388.85292 -388.85292 0.66409863 0.64871119 0.6752164 0.6683683 -388.85292 0 495500 -388.85292 -388.85292 -0.017977657 -0.016047241 -0.02549538 -0.01239035 -388.85292 0 495600 -388.85292 -388.85292 -0.00034986974 0.0015729139 -0.0013059151 -0.001316608 -388.85292 0 495671 -388.85292 -388.85292 9.2485576e-06 1.2719405e-05 -1.4629479e-05 2.9655747e-05 -388.85292 0 Loop time of 0.528811 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.850853689 -388.852916785 -388.852916785 Force two-norm initial, final = 0.464283 1.10189e-07 Force max component initial, final = 0.426313 3.5306e-08 Final line search alpha, max atom move = 1 3.5306e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42429 | 0.42429 | 0.42429 | 0.0 | 80.23 Neigh | 0.034987 | 0.034987 | 0.034987 | 0.0 | 6.62 Comm | 0.017863 | 0.017863 | 0.017863 | 0.0 | 3.38 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.13 Other | | 0.05088 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495671 -388.83375 -388.83375 144.0395 265.15456 14.278005 152.68593 -388.83375 0 495700 -388.83436 -388.83436 -3.6809154 0.44697164 -8.1486554 -3.3410624 -388.83436 0 495800 -388.83442 -388.83442 0.024813122 0.30196047 -0.086328216 -0.14119288 -388.83442 0 495900 -388.83442 -388.83442 0.097212441 -0.10241209 0.26733787 0.12671155 -388.83442 0 496000 -388.83442 -388.83442 0.053260939 0.094389822 0.029560089 0.035832905 -388.83442 0 496100 -388.83442 -388.83442 0.0070173475 0.020232895 -0.0035317496 0.0043508974 -388.83442 0 496200 -388.83442 -388.83442 0.00022959713 0.00021120344 0.00024630004 0.0002312879 -388.83442 0 496300 -388.83442 -388.83442 3.8125893e-05 -4.2266773e-06 0.00010458024 1.4024112e-05 -388.83442 0 496400 -388.83442 -388.83442 2.9325576e-07 5.1595243e-07 8.675803e-08 2.7705682e-07 -388.83442 0 496500 -388.83442 -388.83442 1.4490948e-08 2.8334053e-08 5.2010009e-08 -3.6871218e-08 -388.83442 0 496578 -388.83442 -388.83442 -6.1056261e-09 -6.2303737e-10 -8.323766e-09 -9.3700749e-09 -388.83442 0 Loop time of 0.689943 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833750692 -388.8344243 -388.8344243 Force two-norm initial, final = 0.37278 1.52668e-11 Force max component initial, final = 0.315851 1.11634e-11 Final line search alpha, max atom move = 1 1.11634e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58534 | 0.58534 | 0.58534 | 0.0 | 84.84 Neigh | 0.010915 | 0.010915 | 0.010915 | 0.0 | 1.58 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 3.16 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.12 Other | | 0.07088 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496578 -388.8299 -388.8299 -4.6720611 20.60295 -10.77975 -23.839383 -388.8299 0 496600 -388.82992 -388.82992 1.8708589 0.64573546 2.6582176 2.3086236 -388.82992 0 496700 -388.82992 -388.82992 0.13364086 0.071202745 0.22950467 0.10021518 -388.82992 0 496800 -388.82992 -388.82992 0.21305547 0.66407359 0.12275552 -0.14766269 -388.82992 0 496900 -388.82992 -388.82992 0.10757129 0.18554434 -0.007992623 0.14516216 -388.82992 0 497000 -388.82992 -388.82992 0.00015427789 0.0027478392 -0.00031460189 -0.0019704036 -388.82992 0 497100 -388.82992 -388.82992 6.9799853e-06 4.2671486e-06 4.2677967e-06 1.2405011e-05 -388.82992 0 497138 -388.82992 -388.82992 8.2082539e-05 6.2277105e-05 9.6587551e-05 8.7382961e-05 -388.82992 0 Loop time of 0.403468 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.82990495 -388.829918116 -388.829918116 Force two-norm initial, final = 0.0418905 1.72323e-07 Force max component initial, final = 0.0284051 1.15087e-07 Final line search alpha, max atom move = 1 1.15087e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34619 | 0.34619 | 0.34619 | 0.0 | 85.80 Neigh | 0.002048 | 0.002048 | 0.002048 | 0.0 | 0.51 Comm | 0.012671 | 0.012671 | 0.012671 | 0.0 | 3.14 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.13 Other | | 0.04193 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 497138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497138 -388.83501 -388.83501 -84.018464 -69.762019 -33.234347 -149.05903 -388.83501 0 497200 -388.83524 -388.83524 0.038698881 -1.5227841 1.4599763 0.17890444 -388.83524 0 497300 -388.83525 -388.83525 0.40327875 0.32465411 -0.09264254 0.97782467 -388.83525 0 497400 -388.83525 -388.83525 0.62874876 0.23719487 1.3000481 0.34900329 -388.83525 0 497500 -388.83525 -388.83525 -0.0023220706 0.0012795279 0.01001047 -0.018256209 -388.83525 0 497600 -388.83525 -388.83525 -0.001998939 -0.0073887445 0.00061130471 0.00078062266 -388.83525 0 497700 -388.83525 -388.83525 2.5556919e-05 -2.5545451e-06 2.7910077e-05 5.1315224e-05 -388.83525 0 497800 -388.83525 -388.83525 5.4744007e-09 -2.2586747e-07 3.9822927e-07 -1.5593859e-07 -388.83525 0 497802 -388.83525 -388.83525 -2.4184869e-06 -2.2557975e-06 -2.6328651e-06 -2.3667981e-06 -388.83525 0 Loop time of 0.474037 on 1 procs for 664 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.835007356 -388.835247628 -388.835247628 Force two-norm initial, final = 0.203012 5.00314e-09 Force max component initial, final = 0.177606 3.13641e-09 Final line search alpha, max atom move = 1 3.13641e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39737 | 0.39737 | 0.39737 | 0.0 | 83.83 Neigh | 0.013752 | 0.013752 | 0.013752 | 0.0 | 2.90 Comm | 0.015297 | 0.015297 | 0.015297 | 0.0 | 3.23 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.12 Other | | 0.04691 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497802 -388.85519 -388.85519 -193.44718 -247.67302 -54.935227 -277.73329 -388.85519 0 497900 -388.85628 -388.85628 16.930869 16.600607 16.190521 18.001477 -388.85628 0 498000 -388.85629 -388.85629 -0.048916472 0.66853921 -0.7410282 -0.074260433 -388.85629 0 498100 -388.85629 -388.85629 -0.058790909 -0.10597379 -0.044837291 -0.025561646 -388.85629 0 498200 -388.85629 -388.85629 0.27731261 0.19841651 0.31994043 0.3135809 -388.85629 0 498300 -388.85629 -388.85629 0.0030676416 0.0030524134 0.0032522702 0.0028982411 -388.85629 0 498342 -388.85629 -388.85629 4.0844302e-05 -6.4603715e-05 -0.0012546649 0.0014418015 -388.85629 0 Loop time of 0.412395 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 = -388.855185959 -388.856285771 -388.856285771 Force two-norm initial, final = 0.456722 2.57782e-06 Force max component initial, final = 0.33087 1.71749e-06 Final line search alpha, max atom move = 1 1.71749e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3409 | 0.3409 | 0.3409 | 0.0 | 82.66 Neigh | 0.016351 | 0.016351 | 0.016351 | 0.0 | 3.96 Comm | 0.013406 | 0.013406 | 0.013406 | 0.0 | 3.25 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.13 Other | | 0.0411 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498342 -388.89154 -388.89154 -142.69085 -100.05815 -53.990782 -274.02361 -388.89154 0 498400 -388.89264 -388.89264 0.69806202 -2.9583183 1.9324012 3.1201032 -388.89264 0 498500 -388.89267 -388.89267 -0.27647357 -0.55288884 -0.12879921 -0.14773265 -388.89267 0 498600 -388.89267 -388.89267 0.52068956 1.4103739 0.16952635 -0.017831562 -388.89267 0 498700 -388.89267 -388.89267 -0.047733876 -0.041988517 -0.081139406 -0.020073704 -388.89267 0 498800 -388.89267 -388.89267 -0.00033018597 -0.0063871587 0.0045713691 0.00082523174 -388.89267 0 498900 -388.89267 -388.89267 -3.947108e-05 -3.8018052e-05 -3.6685684e-05 -4.3709503e-05 -388.89267 0 498978 -388.89267 -388.89267 -4.5609909e-06 -4.3927047e-06 -5.0520869e-06 -4.2381812e-06 -388.89267 0 Loop time of 0.509005 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.891542338 -388.892669571 -388.892669571 Force two-norm initial, final = 0.367437 1.01237e-08 Force max component initial, final = 0.326344 6.0148e-09 Final line search alpha, max atom move = 1 6.0148e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41005 | 0.41005 | 0.41005 | 0.0 | 80.56 Neigh | 0.031374 | 0.031374 | 0.031374 | 0.0 | 6.16 Comm | 0.017009 | 0.017009 | 0.017009 | 0.0 | 3.34 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.12 Other | | 0.04983 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498978 -388.93848 -388.93848 -125.86468 -14.556062 -63.764876 -299.27311 -388.93848 0 499000 -388.93975 -388.93975 12.410783 -55.384442 80.754549 11.862241 -388.93975 0 499100 -388.93991 -388.93991 -8.8054522 -4.5801458 -12.325516 -9.5106954 -388.93991 0 499200 -388.93991 -388.93991 -0.93173579 -1.0605793 -0.83684263 -0.89778548 -388.93991 0 499300 -388.93991 -388.93991 -0.10898039 -0.12863536 -0.21074801 0.012442216 -388.93991 0 499400 -388.93991 -388.93991 -0.0079627005 0.010625932 -0.0050461004 -0.029467933 -388.93991 0 499500 -388.93991 -388.93991 -0.00072095575 -0.00027920714 -0.0010419906 -0.00084166955 -388.93991 0 499600 -388.93991 -388.93991 -1.1212831e-06 -3.2080569e-06 5.9498318e-06 -6.1056243e-06 -388.93991 0 499700 -388.93991 -388.93991 -4.0440529e-08 4.0021121e-07 -1.6181863e-06 1.0966535e-06 -388.93991 0 499800 -388.93991 -388.93991 -8.8945933e-09 -2.7301744e-08 -1.57498e-08 1.6367764e-08 -388.93991 0 499900 -388.93991 -388.93991 -8.7300068e-09 -9.5850669e-09 -6.2704252e-09 -1.0334528e-08 -388.93991 0 500000 -388.93991 -388.93991 -3.360692e-09 -1.637162e-08 -3.4894193e-09 9.7789637e-09 -388.93991 0 500100 -388.93991 -388.93991 1.0381839e-08 2.8112061e-09 1.6326571e-08 1.2007739e-08 -388.93991 0 500189 -388.93991 -388.93991 -3.2337601e-09 -7.5415496e-09 3.5975594e-09 -5.75729e-09 -388.93991 0 Loop time of 0.902847 on 1 procs for 1211 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.938479506 -388.939910831 -388.939910831 Force two-norm initial, final = 0.383869 1.23007e-11 Force max component initial, final = 0.35633 8.97713e-12 Final line search alpha, max atom move = 1 8.97713e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76519 | 0.76519 | 0.76519 | 0.0 | 84.75 Neigh | 0.015913 | 0.015913 | 0.015913 | 0.0 | 1.76 Comm | 0.02857 | 0.02857 | 0.02857 | 0.0 | 3.16 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.13 Other | | 0.09175 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500189 -388.99378 -388.99378 -214.91167 -145.46793 -107.25736 -392.00973 -388.99378 0 500200 -388.99575 -388.99575 -199.94112 -269.76012 -310.60711 -19.456125 -388.99575 0 500300 -388.99628 -388.99628 -0.24374794 -0.46592906 -0.092369731 -0.17294503 -388.99628 0 500400 -388.99628 -388.99628 -0.15128994 0.098258102 -0.13024328 -0.42188465 -388.99628 0 500500 -388.99628 -388.99628 0.10059869 -0.26086052 0.37796562 0.18469099 -388.99628 0 500555 -388.99628 -388.99628 -0.0022091304 -0.02482152 0.046819837 -0.028625709 -388.99628 0 Loop time of 0.269442 on 1 procs for 366 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993775386 -388.996284235 -388.996284235 Force two-norm initial, final = 0.537996 7.27703e-05 Force max component initial, final = 0.46665 5.57123e-05 Final line search alpha, max atom move = 1 5.57123e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22476 | 0.22476 | 0.22476 | 0.0 | 83.42 Neigh | 0.0089877 | 0.0089877 | 0.0089877 | 0.0 | 3.34 Comm | 0.0086362 | 0.0086362 | 0.0086362 | 0.0 | 3.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.13 Other | | 0.02665 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500555 -389.06156 -389.06156 -272.76986 -222.08506 -136.01867 -460.20585 -389.06156 0 500600 -389.06494 -389.06494 2.6133991 17.097557 17.971634 -27.228994 -389.06494 0 500700 -389.06506 -389.06506 0.51004381 -2.2813381 1.204409 2.6070605 -389.06506 0 500800 -389.06506 -389.06506 0.35044213 1.0959082 0.11511978 -0.15970156 -389.06506 0 500900 -389.06506 -389.06506 0.071200784 -0.0064946363 0.12487134 0.095225647 -389.06506 0 501000 -389.06506 -389.06506 -0.017786128 -0.018532586 -0.018102703 -0.016723096 -389.06506 0 501100 -389.06506 -389.06506 -0.019624577 -0.022021795 -0.016527968 -0.020323969 -389.06506 0 501114 -389.06506 -389.06506 -0.0088542021 -0.011567151 -0.0085765947 -0.0064188605 -389.06506 0 Loop time of 0.422815 on 1 procs for 559 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061563363 -389.065058048 -389.065058048 Force two-norm initial, final = 0.658136 1.88428e-05 Force max component initial, final = 0.547644 1.37613e-05 Final line search alpha, max atom move = 1 1.37613e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34646 | 0.34646 | 0.34646 | 0.0 | 81.94 Neigh | 0.020363 | 0.020363 | 0.020363 | 0.0 | 4.82 Comm | 0.013741 | 0.013741 | 0.013741 | 0.0 | 3.25 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.12 Other | | 0.0416 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14335 ave 14335 max 14335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14335 Ave neighs/atom = 123.578 Neighbor list builds = 65 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501114 -389.13827 -389.13827 -285.93178 -172.66251 -127.67003 -557.46281 -389.13827 0 501200 -389.1432 -389.1432 7.3930805 6.9765368 8.2934024 6.9093022 -389.1432 0 501300 -389.14326 -389.14326 -2.6230317 -2.9218191 -4.7970391 -0.15023697 -389.14326 0 501400 -389.14326 -389.14326 0.25765121 0.21595475 0.26059318 0.29640569 -389.14326 0 501500 -389.14326 -389.14326 1.662719e-05 -9.3204032e-05 2.5267124e-05 0.00011781848 -389.14326 0 501600 -389.14326 -389.14326 1.9665333e-06 7.8007613e-06 -1.9323993e-06 3.1237954e-08 -389.14326 0 501700 -389.14326 -389.14326 4.2363214e-09 -2.6059809e-08 -6.40428e-09 4.5173054e-08 -389.14326 0 501800 -389.14326 -389.14326 -1.263338e-08 -1.0963679e-08 -1.1986839e-08 -1.4949621e-08 -389.14326 0 501870 -389.14326 -389.14326 -1.332493e-08 -4.2411131e-09 -2.8698166e-08 -7.0355121e-09 -389.14326 0 Loop time of 0.591017 on 1 procs for 756 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13827179 -389.143262375 -389.143262375 Force two-norm initial, final = 0.741194 3.56132e-11 Force max component initial, final = 0.663112 3.41152e-11 Final line search alpha, max atom move = 1 3.41152e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47017 | 0.47017 | 0.47017 | 0.0 | 79.55 Neigh | 0.042873 | 0.042873 | 0.042873 | 0.0 | 7.25 Comm | 0.020332 | 0.020332 | 0.020332 | 0.0 | 3.44 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.13 Other | | 0.05676 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501870 -389.22366 -389.22366 -304.59823 -119.30921 -100.65542 -693.83005 -389.22366 0 501900 -389.22896 -389.22896 -11.11382 -13.441047 -14.564283 -5.3361307 -389.22896 0 502000 -389.22952 -389.22952 30.850314 20.909238 40.393848 31.247855 -389.22952 0 502100 -389.22954 -389.22954 -1.8213524 -2.5084097 -0.87004437 -2.0856031 -389.22954 0 502200 -389.22954 -389.22954 0.011386836 0.0050461569 -0.010120797 0.039235147 -389.22954 0 502300 -389.22954 -389.22954 0.0022649146 0.0021802161 0.0023079721 0.0023065557 -389.22954 0 502400 -389.22954 -389.22954 0.00035620004 0.00069487433 0.00018863897 0.00018508684 -389.22954 0 502500 -389.22954 -389.22954 1.5934091e-07 1.2247518e-06 1.1692455e-06 -1.9159746e-06 -389.22954 0 502600 -389.22954 -389.22954 -2.2389727e-08 9.7557857e-08 -1.4179755e-07 -2.292949e-08 -389.22954 0 502700 -389.22954 -389.22954 1.7158621e-08 6.8935209e-08 -1.4010281e-08 -3.4490642e-09 -389.22954 0 502800 -389.22954 -389.22954 1.5957912e-08 1.9891177e-08 2.109876e-08 6.8837987e-09 -389.22954 0 502826 -389.22954 -389.22954 4.0887698e-09 1.9533499e-10 1.1168083e-08 9.0289187e-10 -389.22954 0 Loop time of 0.714084 on 1 procs for 956 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.223655984 -389.22953623 -389.22953623 Force two-norm initial, final = 0.875119 1.90062e-11 Force max component initial, final = 0.824892 1.32694e-11 Final line search alpha, max atom move = 1 1.32694e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58277 | 0.58277 | 0.58277 | 0.0 | 81.61 Neigh | 0.037141 | 0.037141 | 0.037141 | 0.0 | 5.20 Comm | 0.023649 | 0.023649 | 0.023649 | 0.0 | 3.31 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.13 Other | | 0.06938 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502826 -389.30932 -389.30932 -240.18094 -67.601084 -75.756485 -577.18526 -389.30932 0 502900 -389.31365 -389.31365 -7.1667526 -32.700985 -0.83754467 12.038272 -389.31365 0 503000 -389.31373 -389.31373 0.5709104 0.75029272 0.63133836 0.33110012 -389.31373 0 503100 -389.31374 -389.31374 0.45071923 0.14057827 0.29430619 0.91727324 -389.31374 0 503200 -389.31374 -389.31374 -0.031375982 -0.32538286 0.26078244 -0.029527525 -389.31374 0 503300 -389.31374 -389.31374 0.019389544 0.035918248 0.0056321186 0.016618267 -389.31374 0 503400 -389.31374 -389.31374 0.00048418469 0.00029284042 0.00044673004 0.00071298361 -389.31374 0 503500 -389.31374 -389.31374 7.3488867e-05 8.1028215e-05 7.3952701e-05 6.5485684e-05 -389.31374 0 503600 -389.31374 -389.31374 4.2139717e-08 -2.8491738e-08 6.403882e-08 9.0872068e-08 -389.31374 0 503698 -389.31374 -389.31374 -1.5656364e-09 4.6245043e-09 -7.4342275e-09 -1.8871858e-09 -389.31374 0 Loop time of 0.644248 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309321898 -389.313736819 -389.313736819 Force two-norm initial, final = 0.728373 1.1191e-11 Force max component initial, final = 0.685869 8.83042e-12 Final line search alpha, max atom move = 1 8.83042e-12 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52986 | 0.52986 | 0.52986 | 0.0 | 82.24 Neigh | 0.028574 | 0.028574 | 0.028574 | 0.0 | 4.44 Comm | 0.021313 | 0.021313 | 0.021313 | 0.0 | 3.31 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.13 Other | | 0.06353 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503698 -389.38196 -389.38196 -173.05292 -60.626753 -41.164518 -417.36748 -389.38196 0 503700 -389.38212 -389.38212 -56.362528 -95.314058 -102.67234 28.898812 -389.38212 0 503800 -389.38481 -389.38481 -1.0839859 -3.9431487 2.7231501 -2.031959 -389.38481 0 503900 -389.38482 -389.38482 -1.6352926 -4.4203015 5.338534 -5.8241104 -389.38482 0 504000 -389.38483 -389.38483 0.30543469 0.31058425 0.27927212 0.3264477 -389.38483 0 504100 -389.38483 -389.38483 0.010902522 -0.018826139 0.061477622 -0.0099439167 -389.38483 0 504200 -389.38483 -389.38483 0.0045254114 0.0043461506 0.0055836294 0.0036464541 -389.38483 0 504300 -389.38483 -389.38483 -2.4030617e-06 -2.0008759e-06 9.544084e-07 -6.1627175e-06 -389.38483 0 504400 -389.38483 -389.38483 3.1718259e-07 2.6772911e-08 8.6212476e-08 8.385624e-07 -389.38483 0 504500 -389.38483 -389.38483 -4.2790677e-08 -4.7202857e-07 -4.9360977e-10 3.4415015e-07 -389.38483 0 504571 -389.38483 -389.38483 -5.2307805e-09 -6.0388172e-09 -4.6427365e-09 -5.0107878e-09 -389.38483 0 Loop time of 0.65994 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381962865 -389.384825862 -389.384825862 Force two-norm initial, final = 0.53543 1.19521e-11 Force max component initial, final = 0.495779 7.17083e-12 Final line search alpha, max atom move = 1 7.17083e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54365 | 0.54365 | 0.54365 | 0.0 | 82.38 Neigh | 0.028594 | 0.028594 | 0.028594 | 0.0 | 4.33 Comm | 0.021525 | 0.021525 | 0.021525 | 0.0 | 3.26 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.13 Other | | 0.06513 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 88 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504571 -389.43245 -389.43245 -78.05374 -27.483463 13.215503 -219.89326 -389.43245 0 504600 -389.43372 -389.43372 4.2694421 -5.1857982 9.9448396 8.0492849 -389.43372 0 504700 -389.43376 -389.43376 -0.69728862 -0.48990069 -0.68284454 -0.91912063 -389.43376 0 504800 -389.43376 -389.43376 -0.25468319 -0.49568999 -0.2943377 0.025978123 -389.43376 0 504900 -389.43376 -389.43376 -0.24484599 -0.27589605 -0.27795783 -0.18068409 -389.43376 0 505000 -389.43376 -389.43376 0.045859701 0.019561104 0.0064016014 0.1116164 -389.43376 0 505100 -389.43376 -389.43376 0.044200283 0.022018701 0.064136278 0.04644587 -389.43376 0 505200 -389.43376 -389.43376 0.027918484 0.018242567 0.0035054464 0.062007439 -389.43376 0 505300 -389.43376 -389.43376 0.085170726 0.090833493 0.084588779 0.080089906 -389.43376 0 505400 -389.43376 -389.43376 -3.3010305e-05 -0.00015265432 -0.00044563113 0.00049925453 -389.43376 0 505500 -389.43376 -389.43376 -1.7523764e-06 -3.0260315e-06 -9.1571259e-06 6.9260282e-06 -389.43376 0 505600 -389.43376 -389.43376 -7.1351797e-09 2.6008467e-08 -6.4258762e-08 1.6844756e-08 -389.43376 0 505700 -389.43376 -389.43376 2.8043368e-09 4.4948018e-09 1.2456456e-09 2.6725631e-09 -389.43376 0 505800 -389.43376 -389.43376 -6.6378905e-09 -2.4405356e-09 -1.472613e-08 -2.7470061e-09 -389.43376 0 505900 -389.43376 -389.43376 4.4791358e-09 3.3794623e-09 9.291969e-10 9.1287483e-09 -389.43376 0 505911 -389.43376 -389.43376 -2.6048919e-09 -4.145865e-09 -4.5931807e-09 9.2436999e-10 -389.43376 0 Loop time of 0.992381 on 1 procs for 1340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432447822 -389.43376044 -389.43376044 Force two-norm initial, final = 0.29321 8.44939e-12 Force max component initial, final = 0.261139 5.45374e-12 Final line search alpha, max atom move = 1 5.45374e-12 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84439 | 0.84439 | 0.84439 | 0.0 | 85.09 Neigh | 0.013695 | 0.013695 | 0.013695 | 0.0 | 1.38 Comm | 0.031093 | 0.031093 | 0.031093 | 0.0 | 3.13 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.03 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.13 Other | | 0.1016 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505911 -389.45421 -389.45421 -19.448982 -7.8701683 -24.963299 -25.513478 -389.45421 0 506000 -389.45439 -389.45439 -0.88666278 -1.2588328 -1.2547129 -0.14644264 -389.45439 0 506100 -389.45439 -389.45439 -0.22759081 -0.23605683 -0.207173 -0.2395426 -389.45439 0 506200 -389.45439 -389.45439 -0.013416443 0.0065910274 0.063780733 -0.11062109 -389.45439 0 506300 -389.45439 -389.45439 0.0052920682 0.023337012 0.0087843431 -0.016245151 -389.45439 0 506400 -389.45439 -389.45439 0.0010164385 0.0015336047 0.0033827226 -0.0018670118 -389.45439 0 506500 -389.45439 -389.45439 0.00061463826 0.00052661249 -0.0010381378 0.0023554401 -389.45439 0 506600 -389.45439 -389.45439 0.00033372316 -0.00029350265 0.0014563044 -0.00016163228 -389.45439 0 506700 -389.45439 -389.45439 1.0391027e-06 6.0186485e-06 -1.7403832e-06 -1.1609571e-06 -389.45439 0 506800 -389.45439 -389.45439 1.4510965e-08 3.110274e-09 2.2274697e-08 1.8147925e-08 -389.45439 0 506887 -389.45439 -389.45439 -3.2717581e-10 -4.013581e-10 -7.5872343e-10 1.785541e-10 -389.45439 0 Loop time of 0.714343 on 1 procs for 976 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454214004 -389.454389531 -389.454389531 Force two-norm initial, final = 0.0685068 5.10144e-12 Force max component initial, final = 0.030295 1.19317e-12 Final line search alpha, max atom move = 1 1.19317e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61418 | 0.61418 | 0.61418 | 0.0 | 85.98 Neigh | 0.0027573 | 0.0027573 | 0.0027573 | 0.0 | 0.39 Comm | 0.022206 | 0.022206 | 0.022206 | 0.0 | 3.11 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.14 Other | | 0.07407 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 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 : 506887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506887 -389.44177 -389.44177 -15.410297 25.403031 -6.7257518 -64.90817 -389.44177 0 506900 -389.44202 -389.44202 -1.5502143 -1.4684072 -1.4112777 -1.770958 -389.44202 0 507000 -389.44203 -389.44203 0.10003216 -0.044954052 -0.3508589 0.69590943 -389.44203 0 507100 -389.44204 -389.44204 0.12127132 0.024564648 0.1007769 0.23847241 -389.44204 0 507200 -389.44204 -389.44204 0.069990994 0.020077161 0.095251367 0.094644453 -389.44204 0 507300 -389.44204 -389.44204 -0.006384502 -0.031744903 -0.017668789 0.030260186 -389.44204 0 507400 -389.44204 -389.44204 -0.00071015079 -0.00086647021 -0.00081216343 -0.00045181874 -389.44204 0 507500 -389.44204 -389.44204 3.574271e-06 -1.1221479e-05 3.9720198e-05 -1.7775906e-05 -389.44204 0 507600 -389.44204 -389.44204 3.1031845e-07 3.0080379e-07 3.2063836e-07 3.0951321e-07 -389.44204 0 507694 -389.44204 -389.44204 1.7332384e-08 5.7607791e-08 1.0790654e-08 -1.6401295e-08 -389.44204 0 Loop time of 0.598994 on 1 procs for 807 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441772593 -389.442035016 -389.442035016 Force two-norm initial, final = 0.107734 7.55141e-11 Force max component initial, final = 0.0770704 6.83971e-11 Final line search alpha, max atom move = 1 6.83971e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50965 | 0.50965 | 0.50965 | 0.0 | 85.08 Neigh | 0.0080743 | 0.0080743 | 0.0080743 | 0.0 | 1.35 Comm | 0.018683 | 0.018683 | 0.018683 | 0.0 | 3.12 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.13 Other | | 0.06167 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507694 -389.3942 -389.3942 163.637 159.7808 60.046348 271.08386 -389.3942 0 507700 -389.39581 -389.39581 30.716557 33.904327 7.0571221 51.188221 -389.39581 0 507800 -389.39612 -389.39612 -1.3081272 1.5933993 -3.6655439 -1.8522371 -389.39612 0 507900 -389.39612 -389.39612 -0.019445751 -0.14661807 -0.17702792 0.26530874 -389.39612 0 508000 -389.39612 -389.39612 -0.015686366 -0.013649709 -0.039264817 0.0058554279 -389.39612 0 508100 -389.39612 -389.39612 0.031431336 -0.014035584 0.2238733 -0.11554371 -389.39612 0 508122 -389.39612 -389.39612 0.0037474147 0.0028545415 0.010024275 -0.0016365722 -389.39612 0 Loop time of 0.319058 on 1 procs for 428 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 = -389.394203546 -389.396122729 -389.396122729 Force two-norm initial, final = 0.41967 1.82247e-05 Force max component initial, final = 0.321869 1.19044e-05 Final line search alpha, max atom move = 1 1.19044e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25964 | 0.25964 | 0.25964 | 0.0 | 81.38 Neigh | 0.017381 | 0.017381 | 0.017381 | 0.0 | 5.45 Comm | 0.010575 | 0.010575 | 0.010575 | 0.0 | 3.31 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.13 Other | | 0.03097 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508122 -389.31935 -389.31935 183.73587 95.245038 15.825667 440.13691 -389.31935 0 508200 -389.32273 -389.32273 -11.834595 -2.3108618 -18.982178 -14.210745 -389.32273 0 508300 -389.32276 -389.32276 -1.7555881 -2.4810967 -2.6892927 -0.096374985 -389.32276 0 508400 -389.32276 -389.32276 -1.4310759 -0.90458532 -2.538045 -0.85059738 -389.32276 0 508500 -389.32276 -389.32276 -0.35550683 0.080186874 0.31002619 -1.4567336 -389.32276 0 508600 -389.32276 -389.32276 -0.019767902 -0.027394246 -0.014250561 -0.0176589 -389.32276 0 508700 -389.32276 -389.32276 -0.0092695099 -0.0095177105 -0.039596513 0.021305694 -389.32276 0 508800 -389.32276 -389.32276 -0.0027030956 -0.0064020607 0.0094609058 -0.011168132 -389.32276 0 508900 -389.32276 -389.32276 -2.9768125e-05 -3.3253271e-05 -3.074926e-05 -2.5301845e-05 -389.32276 0 509000 -389.32276 -389.32276 9.5504716e-09 1.7957533e-07 -3.2633135e-07 1.7540743e-07 -389.32276 0 509100 -389.32276 -389.32276 -2.6979265e-08 -2.4799761e-08 -3.771656e-08 -1.8421473e-08 -389.32276 0 509122 -389.32276 -389.32276 -2.4109793e-09 -2.7000189e-09 -3.090733e-09 -1.4421859e-09 -389.32276 0 Loop time of 0.722202 on 1 procs for 1000 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319354818 -389.322758524 -389.322758524 Force two-norm initial, final = 0.582137 7.7065e-12 Force max component initial, final = 0.52269 3.67142e-12 Final line search alpha, max atom move = 1 3.67142e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60437 | 0.60437 | 0.60437 | 0.0 | 83.68 Neigh | 0.0205 | 0.0205 | 0.0205 | 0.0 | 2.84 Comm | 0.023352 | 0.023352 | 0.023352 | 0.0 | 3.23 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.14 Other | | 0.07281 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509122 -389.22727 -389.22727 212.69216 41.817752 38.074986 558.18375 -389.22727 0 509200 -389.2318 -389.2318 -2.5357203 -3.0228044 -9.9004782 5.3161217 -389.2318 0 509300 -389.23185 -389.23185 0.055049773 0.37781065 -0.43656999 0.22390865 -389.23185 0 509400 -389.23185 -389.23185 0.18290497 0.14455835 0.2091717 0.19498487 -389.23185 0 509500 -389.23185 -389.23185 -0.0011617691 0.034365037 -0.013945267 -0.023905077 -389.23185 0 509559 -389.23185 -389.23185 0.00064314817 0.018370881 -0.010652063 -0.0057893735 -389.23185 0 Loop time of 0.340705 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.227270962 -389.23185189 -389.23185189 Force two-norm initial, final = 0.715292 2.63237e-05 Force max component initial, final = 0.663031 2.18306e-05 Final line search alpha, max atom move = 1 2.18306e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26708 | 0.26708 | 0.26708 | 0.0 | 78.39 Neigh | 0.028729 | 0.028729 | 0.028729 | 0.0 | 8.43 Comm | 0.011905 | 0.011905 | 0.011905 | 0.0 | 3.49 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.13 Other | | 0.03249 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509559 -389.12726 -389.12726 247.02081 38.931132 68.369524 633.76177 -389.12726 0 509600 -389.13238 -389.13238 -7.8630259 -4.0029978 -17.848293 -1.7377869 -389.13238 0 509700 -389.13262 -389.13262 -1.7445204 -1.6321656 -1.9963076 -1.6050881 -389.13262 0 509800 -389.13263 -389.13263 -0.10418872 -0.41331084 0.67510353 -0.57435885 -389.13263 0 509900 -389.13263 -389.13263 -0.11480781 0.089622813 -0.3421089 -0.091937337 -389.13263 0 510000 -389.13263 -389.13263 0.23704539 0.14662263 0.29219947 0.27231405 -389.13263 0 510100 -389.13263 -389.13263 0.036525566 0.0065486564 0.10153052 0.0014975178 -389.13263 0 510200 -389.13263 -389.13263 0.0073041714 0.033197057 0.0045735555 -0.015858098 -389.13263 0 510300 -389.13263 -389.13263 -0.010867061 -0.012559927 -0.010479098 -0.0095621595 -389.13263 0 510400 -389.13263 -389.13263 -1.1859144e-06 6.7123493e-06 1.0184777e-05 -2.045487e-05 -389.13263 0 510500 -389.13263 -389.13263 -3.9671398e-06 2.0345029e-05 -1.6360446e-05 -1.5886002e-05 -389.13263 0 510569 -389.13263 -389.13263 -2.5397959e-09 2.1704776e-08 -4.3338797e-08 1.4014633e-08 -389.13263 0 Loop time of 0.764061 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.127257046 -389.132629882 -389.132629882 Force two-norm initial, final = 0.806471 4.76585e-10 Force max component initial, final = 0.753016 1.52504e-10 Final line search alpha, max atom move = 1 1.52504e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63086 | 0.63086 | 0.63086 | 0.0 | 82.57 Neigh | 0.031086 | 0.031086 | 0.031086 | 0.0 | 4.07 Comm | 0.025118 | 0.025118 | 0.025118 | 0.0 | 3.29 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.03 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.13 Other | | 0.07574 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510569 -389.07823 -389.07823 159.30297 27.570316 75.575874 374.76272 -389.07823 0 510600 -389.07972 -389.07972 -51.68002 2.3248474 -96.303451 -61.061456 -389.07972 0 510700 -389.07989 -389.07989 -0.98993212 -0.17463483 -1.7027699 -1.0923916 -389.07989 0 510800 -389.07989 -389.07989 -0.28452584 -0.66711369 -0.2222338 0.035769973 -389.07989 0 510900 -389.07989 -389.07989 -0.00030300809 0.00034089115 9.3240223e-05 -0.0013431556 -389.07989 0 510923 -389.07989 -389.07989 0.00034432832 -0.0091888553 0.0090903923 0.001131448 -389.07989 0 Loop time of 0.269163 on 1 procs for 354 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 = -389.078228307 -389.079892771 -389.079892771 Force two-norm initial, final = 0.476252 1.57515e-05 Force max component initial, final = 0.445439 1.09256e-05 Final line search alpha, max atom move = 1 1.09256e-05 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21462 | 0.21462 | 0.21462 | 0.0 | 79.73 Neigh | 0.019213 | 0.019213 | 0.019213 | 0.0 | 7.14 Comm | 0.0092235 | 0.0092235 | 0.0092235 | 0.0 | 3.43 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.12 Other | | 0.02571 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510923 -388.97185 -388.97185 326.83666 146.70648 94.152725 739.65078 -388.97185 0 511000 -388.97861 -388.97861 -1.3546927 -5.8212618 1.7746088 -0.017425177 -388.97861 0 511100 -388.97886 -388.97886 -0.31246386 -2.5313492 2.5754278 -0.98147024 -388.97886 0 511200 -388.97886 -388.97886 0.83288002 1.0600875 0.58390493 0.85464759 -388.97886 0 511300 -388.97886 -388.97886 -1.9408521 -1.9655911 -1.9536706 -1.9032946 -388.97886 0 511400 -388.97886 -388.97886 -0.12428574 -0.11211007 -0.12297012 -0.13777703 -388.97886 0 511500 -388.97886 -388.97886 -0.010401985 -0.0095235335 -0.011864716 -0.0098177056 -388.97886 0 511600 -388.97886 -388.97886 -1.0752305e-05 -5.8375379e-06 -6.2735665e-06 -2.0145809e-05 -388.97886 0 511700 -388.97886 -388.97886 -3.0820614e-07 9.156759e-06 -5.2591516e-06 -4.8222258e-06 -388.97886 0 511800 -388.97886 -388.97886 2.5715183e-09 3.3042603e-09 2.681963e-09 1.7283314e-09 -388.97886 0 511900 -388.97886 -388.97886 -1.9589613e-09 -7.4617609e-09 2.5919226e-09 -1.0070457e-09 -388.97886 0 511915 -388.97886 -388.97886 -1.4382103e-09 -1.9121513e-09 -1.12967e-09 -1.2728095e-09 -388.97886 0 Loop time of 0.759906 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.971854564 -388.978860154 -388.978860154 Force two-norm initial, final = 0.947606 3.31301e-12 Force max component initial, final = 0.879361 2.27471e-12 Final line search alpha, max atom move = 1 2.27471e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62899 | 0.62899 | 0.62899 | 0.0 | 82.77 Neigh | 0.0306 | 0.0306 | 0.0306 | 0.0 | 4.03 Comm | 0.024569 | 0.024569 | 0.024569 | 0.0 | 3.23 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.13 Other | | 0.07455 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511915 -388.88494 -388.88494 406.82396 296.43223 144.39908 779.64057 -388.88494 0 512000 -388.89322 -388.89322 6.517055 10.267442 5.2631455 4.0205777 -388.89322 0 512100 -388.89339 -388.89339 5.2705535 7.4068297 3.2786327 5.1261981 -388.89339 0 512200 -388.8934 -388.8934 0.027668897 0.022524219 0.071232478 -0.010750007 -388.8934 0 512300 -388.8934 -388.8934 -0.0041527201 -0.096900988 0.078181206 0.0062616216 -388.8934 0 512366 -388.8934 -388.8934 -0.10191259 -0.12685885 -0.10173305 -0.077145862 -388.8934 0 Loop time of 0.363588 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.884937513 -388.893395827 -388.893395827 Force two-norm initial, final = 1.04463 0.000225792 Force max component initial, final = 0.927432 0.00015102 Final line search alpha, max atom move = 1 0.00015102 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27493 | 0.27493 | 0.27493 | 0.0 | 75.62 Neigh | 0.042506 | 0.042506 | 0.042506 | 0.0 | 11.69 Comm | 0.013117 | 0.013117 | 0.013117 | 0.0 | 3.61 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.12 Other | | 0.03253 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 112 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512366 -388.8216 -388.8216 299.83949 137.74084 105.79642 655.98123 -388.8216 0 512400 -388.82725 -388.82725 2.2163915 5.4188706 14.813516 -13.583212 -388.82725 0 512500 -388.82815 -388.82815 3.3749297 -17.666556 22.049116 5.7422286 -388.82815 0 512600 -388.8282 -388.8282 0.91856318 1.1528634 0.71021831 0.89260783 -388.8282 0 512700 -388.8282 -388.8282 0.36484975 0.34679015 0.39327758 0.35448152 -388.8282 0 512800 -388.8282 -388.8282 0.019946657 -0.03586321 0.026645598 0.069057583 -388.8282 0 512900 -388.8282 -388.8282 0.0056645016 0.008150771 0.0046226225 0.0042201112 -388.8282 0 513000 -388.8282 -388.8282 -0.00011851543 -0.00010704728 -0.00016266604 -8.5832977e-05 -388.8282 0 513100 -388.8282 -388.8282 4.3919423e-07 5.9158668e-07 7.4273762e-07 -1.6741598e-08 -388.8282 0 513200 -388.8282 -388.8282 -5.7313037e-08 -7.3979237e-08 -1.0056648e-07 2.6066065e-09 -388.8282 0 513280 -388.8282 -388.8282 -3.4036557e-10 2.7190476e-09 1.4170169e-09 -5.1571613e-09 -388.8282 0 Loop time of 0.623301 on 1 procs for 914 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 = -388.821595414 -388.828201501 -388.828201501 Force two-norm initial, final = 0.83679 7.96927e-12 Force max component initial, final = 0.780998 6.13867e-12 Final line search alpha, max atom move = 1 6.13867e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50742 | 0.50742 | 0.50742 | 0.0 | 81.41 Neigh | 0.037251 | 0.037251 | 0.037251 | 0.0 | 5.98 Comm | 0.02043 | 0.02043 | 0.02043 | 0.0 | 3.28 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.12 Other | | 0.05728 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 121 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513280 -388.77252 -388.77252 191.25249 123.4729 65.118181 385.1664 -388.77252 0 513300 -388.77492 -388.77492 3.6662224 14.27819 22.529032 -25.808555 -388.77492 0 513400 -388.77539 -388.77539 -3.1333407 2.3069363 7.5300459 -19.237004 -388.77539 0 513500 -388.77541 -388.77541 -0.38092689 1.2652822 -2.8245549 0.4164921 -388.77541 0 513600 -388.77541 -388.77541 0.42809735 0.53007299 0.27923658 0.4749825 -388.77541 0 513700 -388.77541 -388.77541 0.071621663 0.064258893 0.091454148 0.05915195 -388.77541 0 513800 -388.77541 -388.77541 -0.0002504259 -0.0002325536 -0.00012325681 -0.00039546728 -388.77541 0 513900 -388.77541 -388.77541 -7.3114931e-08 1.1346426e-06 -2.973501e-06 1.6195136e-06 -388.77541 0 514000 -388.77541 -388.77541 1.0771366e-07 2.6818491e-07 6.4362717e-09 4.8519804e-08 -388.77541 0 514031 -388.77541 -388.77541 1.7683014e-06 2.3997499e-06 2.0864803e-06 8.1867396e-07 -388.77541 0 Loop time of 0.549071 on 1 procs for 751 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772520712 -388.775410593 -388.775410593 Force two-norm initial, final = 0.513932 3.91875e-09 Force max component initial, final = 0.458887 2.86006e-09 Final line search alpha, max atom move = 1 2.86006e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45226 | 0.45226 | 0.45226 | 0.0 | 82.37 Neigh | 0.025091 | 0.025091 | 0.025091 | 0.0 | 4.57 Comm | 0.017826 | 0.017826 | 0.017826 | 0.0 | 3.25 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.13 Other | | 0.05306 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514031 -388.73296 -388.73296 200.42053 208.04166 66.8371 326.38283 -388.73296 0 514100 -388.73541 -388.73541 -6.3748915 -15.836883 -7.6807477 4.3929558 -388.73541 0 514200 -388.73546 -388.73546 0.8719642 4.6213557 0.95047108 -2.9559341 -388.73546 0 514300 -388.73546 -388.73546 0.33627028 0.47836392 -0.048783391 0.57923031 -388.73546 0 514400 -388.73546 -388.73546 -0.10484842 -0.11803702 -0.090972924 -0.10553532 -388.73546 0 514500 -388.73546 -388.73546 -0.0026606931 -0.033699516 0.0021419734 0.023575463 -388.73546 0 514600 -388.73546 -388.73546 0.00066610705 -0.00045769983 0.0012272041 0.0012288168 -388.73546 0 514700 -388.73546 -388.73546 7.7082458e-06 6.8290894e-05 -2.2961835e-05 -2.2204322e-05 -388.73546 0 514800 -388.73546 -388.73546 1.1622525e-08 -2.0510137e-08 3.8236901e-08 1.7140813e-08 -388.73546 0 514900 -388.73546 -388.73546 2.5568164e-09 -2.2146419e-08 3.0504277e-08 -6.8740851e-10 -388.73546 0 515000 -388.73546 -388.73546 -3.4415427e-10 -8.6718055e-10 2.8299621e-09 -2.9952443e-09 -388.73546 0 515048 -388.73546 -388.73546 1.7506645e-09 2.2831276e-09 -1.5311436e-09 4.5000096e-09 -388.73546 0 Loop time of 0.703034 on 1 procs for 1017 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.732958217 -388.735457061 -388.735457061 Force two-norm initial, final = 0.487939 6.60773e-12 Force max component initial, final = 0.389007 5.3636e-12 Final line search alpha, max atom move = 1 5.3636e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5928 | 0.5928 | 0.5928 | 0.0 | 84.32 Neigh | 0.017785 | 0.017785 | 0.017785 | 0.0 | 2.53 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 3.15 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.13 Other | | 0.06919 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515048 -388.70985 -388.70985 205.55263 315.50305 58.898869 242.25596 -388.70985 0 515100 -388.71154 -388.71154 -8.3096919 -38.67121 -19.051991 32.794125 -388.71154 0 515200 -388.71168 -388.71168 1.366119 1.7348356 1.8890491 0.47447229 -388.71168 0 515300 -388.71168 -388.71168 0.071285601 0.12404167 0.013433391 0.076381741 -388.71168 0 515400 -388.71168 -388.71168 0.0047340303 0.028861757 0.04071941 -0.055379075 -388.71168 0 515500 -388.71168 -388.71168 0.00029208195 0.00022204502 0.0016856995 -0.0010314986 -388.71168 0 515600 -388.71168 -388.71168 -0.0002992016 -0.00033177636 -0.00027921761 -0.00028661082 -388.71168 0 515700 -388.71168 -388.71168 -0.00016927463 -0.00011160864 -0.00041940819 2.3192919e-05 -388.71168 0 515800 -388.71168 -388.71168 1.3762436e-06 1.2637291e-06 5.65805e-07 2.2991969e-06 -388.71168 0 515900 -388.71168 -388.71168 2.8918047e-08 2.4302279e-09 7.7267934e-08 7.0559784e-09 -388.71168 0 516000 -388.71168 -388.71168 2.0976228e-09 -6.4341768e-10 -7.1883966e-10 7.6551258e-09 -388.71168 0 516039 -388.71168 -388.71168 -1.7851158e-09 -1.7632894e-09 3.144022e-10 -3.9064601e-09 -388.71168 0 Loop time of 0.726216 on 1 procs for 991 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 = -388.709845687 -388.711683451 -388.711683451 Force two-norm initial, final = 0.490559 6.84794e-12 Force max component initial, final = 0.376211 4.65874e-12 Final line search alpha, max atom move = 1 4.65874e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60092 | 0.60092 | 0.60092 | 0.0 | 82.75 Neigh | 0.028084 | 0.028084 | 0.028084 | 0.0 | 3.87 Comm | 0.023791 | 0.023791 | 0.023791 | 0.0 | 3.28 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.13 Other | | 0.07228 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516039 -388.70237 -388.70237 68.955245 123.92141 23.208086 59.736237 -388.70237 0 516100 -388.70261 -388.70261 1.0199204 -5.0074647 2.7935947 5.2736312 -388.70261 0 516200 -388.70263 -388.70263 -0.23426969 0.27873548 -0.24592304 -0.73562152 -388.70263 0 516300 -388.70263 -388.70263 -0.02222452 -0.0202182 -0.026424995 -0.020030365 -388.70263 0 516400 -388.70263 -388.70263 -0.0053721815 0.0032706526 -0.013334619 -0.0060525783 -388.70263 0 516500 -388.70263 -388.70263 0.00034274239 -0.00077040116 0.0026514318 -0.0008528035 -388.70263 0 516600 -388.70263 -388.70263 8.1719424e-05 0.00025672834 -0.00054560745 0.00053403738 -388.70263 0 516700 -388.70263 -388.70263 5.4528861e-06 -0.0001950615 -0.00055607365 0.0007674938 -388.70263 0 516800 -388.70263 -388.70263 0.00049034856 -0.0010447544 0.00071972524 0.0017960748 -388.70263 0 516900 -388.70263 -388.70263 1.4862427e-06 1.1781315e-06 1.7498382e-06 1.5307585e-06 -388.70263 0 517000 -388.70263 -388.70263 -1.5718394e-07 -2.253486e-07 -7.303e-08 -1.7317323e-07 -388.70263 0 517020 -388.70263 -388.70263 -8.4836781e-10 -1.641245e-09 6.7845932e-10 -1.5823177e-09 -388.70263 0 Loop time of 0.781172 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.702367295 -388.702627462 -388.702627462 Force two-norm initial, final = 0.170813 1.31162e-11 Force max component initial, final = 0.147841 2.91299e-12 Final line search alpha, max atom move = 1 2.91299e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65987 | 0.65987 | 0.65987 | 0.0 | 84.47 Neigh | 0.011956 | 0.011956 | 0.011956 | 0.0 | 1.53 Comm | 0.02511 | 0.02511 | 0.02511 | 0.0 | 3.21 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.14 Other | | 0.08298 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517020 -388.70211 -388.70211 -28.987985 -3.4768292 -27.206711 -56.280414 -388.70211 0 517100 -388.70215 -388.70215 0.874698 1.7853961 -0.18268081 1.0213787 -388.70215 0 517200 -388.70215 -388.70215 0.19184245 0.30159877 0.10580942 0.16811917 -388.70215 0 517300 -388.70215 -388.70215 0.16295956 0.27057565 0.15635503 0.061947987 -388.70215 0 517400 -388.70215 -388.70215 -0.47082986 -0.5597104 -0.38072438 -0.47205482 -388.70215 0 517500 -388.70215 -388.70215 -0.01809242 0.036752924 -0.11022893 0.019198746 -388.70215 0 517600 -388.70215 -388.70215 -0.075754044 -0.081848061 -0.069127901 -0.07628617 -388.70215 0 517700 -388.70215 -388.70215 -0.0016760059 -0.0025452954 -0.0030820746 0.00059935218 -388.70215 0 517800 -388.70215 -388.70215 -9.3945052e-05 -9.0500121e-05 -8.5573376e-05 -0.00010576166 -388.70215 0 517900 -388.70215 -388.70215 1.9634349e-07 -1.4727437e-06 -3.557934e-07 2.4175675e-06 -388.70215 0 518000 -388.70215 -388.70215 4.0878763e-09 -5.5710866e-08 2.8213622e-08 3.9760872e-08 -388.70215 0 518058 -388.70215 -388.70215 8.2396399e-09 9.0936818e-09 8.1607909e-09 7.4644471e-09 -388.70215 0 Loop time of 0.723164 on 1 procs for 1038 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.702108704 -388.702153289 -388.702153289 Force two-norm initial, final = 0.075117 2.11808e-11 Force max component initial, final = 0.0671569 1.08498e-11 Final line search alpha, max atom move = 1 1.08498e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6167 | 0.6167 | 0.6167 | 0.0 | 85.28 Neigh | 0.0097156 | 0.0097156 | 0.0097156 | 0.0 | 1.34 Comm | 0.022802 | 0.022802 | 0.022802 | 0.0 | 3.15 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.13 Other | | 0.07285 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518058 -388.71071 -388.71071 -153.95137 -188.18049 -76.363145 -197.31047 -388.71071 0 518100 -388.71158 -388.71158 34.058472 37.749555 58.956345 5.4695151 -388.71158 0 518200 -388.71175 -388.71175 -0.096547366 -0.14638589 -0.42607214 0.28281593 -388.71175 0 518300 -388.71175 -388.71175 0.85004901 0.62597449 1.3604722 0.56370031 -388.71175 0 518400 -388.71175 -388.71175 -0.077103684 -0.1012696 0.02688063 -0.15692208 -388.71175 0 518445 -388.71175 -388.71175 -0.0041035039 -0.0053351767 0.0016702 -0.0086455349 -388.71175 0 Loop time of 0.287893 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 = -388.710705609 -388.711753731 -388.711753731 Force two-norm initial, final = 0.342956 1.79358e-05 Force max component initial, final = 0.235421 1.03151e-05 Final line search alpha, max atom move = 1 1.03151e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22909 | 0.22909 | 0.22909 | 0.0 | 79.57 Neigh | 0.021844 | 0.021844 | 0.021844 | 0.0 | 7.59 Comm | 0.0097041 | 0.0097041 | 0.0097041 | 0.0 | 3.37 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.13 Other | | 0.02679 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518445 -388.73635 -388.73635 -246.43249 -310.37215 -100.71447 -328.21085 -388.73635 0 518500 -388.73872 -388.73872 14.997524 14.335155 3.7963735 26.861044 -388.73872 0 518600 -388.73891 -388.73891 -1.7086074 -1.4854247 -1.2794061 -2.3609914 -388.73891 0 518700 -388.73891 -388.73891 -0.0065089134 -0.12389628 0.031249571 0.073119971 -388.73891 0 518800 -388.73891 -388.73891 0.001535168 -0.004809268 0.012404813 -0.002990041 -388.73891 0 518900 -388.73891 -388.73891 0.018740242 0.0211464 0.010052149 0.025022176 -388.73891 0 519000 -388.73891 -388.73891 0.00040418598 0.00027203847 0.00036350107 0.00057701841 -388.73891 0 519100 -388.73891 -388.73891 1.063969e-06 1.6941635e-06 9.9501583e-07 5.0272754e-07 -388.73891 0 519200 -388.73891 -388.73891 2.130656e-08 7.9541974e-08 1.3990118e-08 -2.9612412e-08 -388.73891 0 519203 -388.73891 -388.73891 -2.5750016e-08 -5.1844649e-08 1.6567539e-08 -4.1972939e-08 -388.73891 0 Loop time of 0.541252 on 1 procs for 758 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.736352404 -388.738906463 -388.738906463 Force two-norm initial, final = 0.563447 1.19923e-10 Force max component initial, final = 0.391443 6.18144e-11 Final line search alpha, max atom move = 1 6.18144e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43725 | 0.43725 | 0.43725 | 0.0 | 80.78 Neigh | 0.035728 | 0.035728 | 0.035728 | 0.0 | 6.60 Comm | 0.017785 | 0.017785 | 0.017785 | 0.0 | 3.29 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.12 Other | | 0.04969 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519203 -388.77977 -388.77977 -217.0054 -187.56831 -95.408316 -368.03957 -388.77977 0 519300 -388.78254 -388.78254 -0.34102415 3.1743347 -1.1441942 -3.053213 -388.78254 0 519400 -388.78256 -388.78256 -1.7833462 -1.316683 -1.98981 -2.0435456 -388.78256 0 519500 -388.78256 -388.78256 0.18115726 0.17022522 0.19392082 0.17932575 -388.78256 0 519600 -388.78257 -388.78257 0.0018818628 -0.00066149136 0.0019698007 0.004337279 -388.78257 0 519700 -388.78257 -388.78257 0.0001705496 -0.0019465344 0.0014376109 0.0010205723 -388.78257 0 519800 -388.78257 -388.78257 1.1104755e-05 1.3668906e-05 1.0087807e-05 9.5575512e-06 -388.78257 0 519804 -388.78257 -388.78257 7.5781995e-07 -1.2036834e-06 1.7033257e-06 1.7738175e-06 -388.78257 0 Loop time of 0.455105 on 1 procs for 601 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.77976682 -388.782565038 -388.782565038 Force two-norm initial, final = 0.524128 1.17835e-08 Force max component initial, final = 0.438708 2.2026e-09 Final line search alpha, max atom move = 1 2.2026e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37412 | 0.37412 | 0.37412 | 0.0 | 82.20 Neigh | 0.021425 | 0.021425 | 0.021425 | 0.0 | 4.71 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 3.25 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.13 Other | | 0.04411 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519804 -388.83567 -388.83567 -197.37997 -110.86 -85.187174 -396.09274 -388.83567 0 519900 -388.8387 -388.8387 3.1265643 -13.652308 16.753547 6.2784543 -388.8387 0 520000 -388.83872 -388.83872 0.077826425 -0.22873227 0.95052631 -0.48831477 -388.83872 0 520100 -388.83872 -388.83872 -0.09187003 0.035565689 -0.33134923 0.020173454 -388.83872 0 520200 -388.83872 -388.83872 0.15436395 0.12970222 0.071024407 0.26236523 -388.83872 0 520300 -388.83872 -388.83872 0.088922935 0.11754162 0.095016395 0.054210788 -388.83872 0 520400 -388.83872 -388.83872 0.007630664 0.010524081 0.0051349229 0.0072329878 -388.83872 0 520436 -388.83872 -388.83872 0.00052640505 0.00051948491 0.00042498037 0.00063474987 -388.83872 0 Loop time of 0.476415 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.835665026 -388.838723908 -388.838723908 Force two-norm initial, final = 0.524878 1.57107e-06 Force max component initial, final = 0.471941 7.56339e-07 Final line search alpha, max atom move = 1 7.56339e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38443 | 0.38443 | 0.38443 | 0.0 | 80.69 Neigh | 0.030495 | 0.030495 | 0.030495 | 0.0 | 6.40 Comm | 0.015713 | 0.015713 | 0.015713 | 0.0 | 3.30 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.13 Other | | 0.04504 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520436 -388.90178 -388.90178 -223.0775 -131.61805 -83.659792 -453.95465 -388.90178 0 520500 -388.90568 -388.90568 -60.706931 -58.590355 -89.268396 -34.26204 -388.90568 0 520600 -388.90576 -388.90576 8.1448403 -0.67974732 6.8343632 18.279905 -388.90576 0 520700 -388.90576 -388.90576 0.63390629 -0.020139163 1.0368881 0.88496994 -388.90576 0 520800 -388.90576 -388.90576 0.19184615 0.43677327 0.039212162 0.099553002 -388.90576 0 520900 -388.90576 -388.90576 0.065634893 0.15090395 -0.050063981 0.096064713 -388.90576 0 521000 -388.90576 -388.90576 0.0213662 0.046945614 -0.010869344 0.028022331 -388.90576 0 521100 -388.90576 -388.90576 0.033233889 0.010802371 0.051934202 0.036965093 -388.90576 0 521200 -388.90576 -388.90576 1.4894747e-05 0.00058365253 -0.00051913031 -1.9837972e-05 -388.90576 0 521279 -388.90576 -388.90576 -1.3452057e-05 -5.0968831e-05 3.9320641e-06 6.6805961e-06 -388.90576 0 Loop time of 0.593986 on 1 procs for 843 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901776495 -388.905761639 -388.905761639 Force two-norm initial, final = 0.60156 6.17656e-08 Force max component initial, final = 0.540673 6.06827e-08 Final line search alpha, max atom move = 1 6.06827e-08 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49186 | 0.49186 | 0.49186 | 0.0 | 82.81 Neigh | 0.025743 | 0.025743 | 0.025743 | 0.0 | 4.33 Comm | 0.019058 | 0.019058 | 0.019058 | 0.0 | 3.21 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.13 Other | | 0.05638 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521279 -388.98206 -388.98206 -316.58744 -288.64336 -113.39524 -547.72371 -388.98206 0 521300 -388.98678 -388.98678 -58.331184 -111.8695 37.130139 -100.25419 -388.98678 0 521400 -388.98743 -388.98743 1.8821347 0.43152288 3.2507598 1.9641215 -388.98743 0 521500 -388.98744 -388.98744 -0.085432549 0.13246628 -0.12124912 -0.26751481 -388.98744 0 521600 -388.98744 -388.98744 -0.44500733 -0.59120935 -0.27274976 -0.47106286 -388.98744 0 521700 -388.98744 -388.98744 -0.00088923784 -0.0021474351 -0.0013785668 0.00085828828 -388.98744 0 521800 -388.98744 -388.98744 -9.8657799e-06 -1.9073307e-07 -7.8968599e-05 4.9561992e-05 -388.98744 0 521900 -388.98744 -388.98744 -4.0496598e-05 -3.9261713e-05 -4.7299294e-05 -3.4928787e-05 -388.98744 0 522000 -388.98744 -388.98744 9.8286098e-07 3.73623e-07 1.5398125e-06 1.0351474e-06 -388.98744 0 522100 -388.98744 -388.98744 6.5356781e-09 1.2940705e-08 1.4169094e-08 -7.5027648e-09 -388.98744 0 522183 -388.98744 -388.98744 3.8556904e-10 -5.8996003e-11 -4.1922881e-09 5.4079912e-09 -388.98744 0 Loop time of 0.649037 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.982064622 -388.987443635 -388.987443635 Force two-norm initial, final = 0.783551 9.12719e-12 Force max component initial, final = 0.652065 6.43752e-12 Final line search alpha, max atom move = 1 6.43752e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53743 | 0.53743 | 0.53743 | 0.0 | 82.80 Neigh | 0.026775 | 0.026775 | 0.026775 | 0.0 | 4.13 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 3.24 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.13 Other | | 0.06285 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522183 -389.07549 -389.07549 -341.04041 -207.64085 -68.451686 -747.0287 -389.07549 0 522200 -389.08185 -389.08185 -124.52324 -35.398906 -206.52921 -131.6416 -389.08185 0 522300 -389.08351 -389.08351 51.09485 41.891031 36.254378 75.139141 -389.08351 0 522400 -389.08356 -389.08356 -0.60956911 -0.89546186 -0.28152075 -0.65172472 -389.08356 0 522500 -389.08356 -389.08356 0.42944869 -0.45265119 0.21501407 1.5259832 -389.08356 0 522600 -389.08356 -389.08356 -0.018589488 0.0029092315 -0.01810109 -0.040576606 -389.08356 0 522696 -389.08356 -389.08356 -0.0033017938 0.0039292445 -0.0067003939 -0.0071342321 -389.08356 0 Loop time of 0.381181 on 1 procs for 513 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.075490565 -389.083562149 -389.083562149 Force two-norm initial, final = 0.958732 2.96209e-05 Force max component initial, final = 0.888864 8.49038e-06 Final line search alpha, max atom move = 1 8.49038e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29455 | 0.29455 | 0.29455 | 0.0 | 77.27 Neigh | 0.038764 | 0.038764 | 0.038764 | 0.0 | 10.17 Comm | 0.013287 | 0.013287 | 0.013287 | 0.0 | 3.49 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.13 Other | | 0.03401 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522696 -389.1825 -389.1825 -282.16096 -84.616313 -26.348878 -735.51769 -389.1825 0 522700 -389.18428 -389.18428 -892.94783 -1082.4151 -1163.6163 -432.81207 -389.18428 0 522800 -389.1896 -389.1896 -17.641888 -13.996712 -20.202396 -18.726556 -389.1896 0 522900 -389.18962 -389.18962 -0.59299264 -0.8934363 -0.50972081 -0.37582082 -389.18962 0 523000 -389.18962 -389.18962 -0.78024891 -0.97162572 -0.83092414 -0.53819688 -389.18962 0 523100 -389.18962 -389.18962 -0.32885995 -0.26745685 -0.35105213 -0.36807085 -389.18962 0 523200 -389.18962 -389.18962 0.0047159659 -0.01630892 -0.00080725445 0.031264072 -389.18962 0 523300 -389.18962 -389.18962 -0.00060876708 -9.8758749e-05 -0.00099302426 -0.00073451822 -389.18962 0 523400 -389.18962 -389.18962 1.6380844e-08 1.5082227e-07 1.030392e-07 -2.0471894e-07 -389.18962 0 523500 -389.18962 -389.18962 -1.1651167e-08 -2.3953156e-08 2.3092776e-08 -3.4093122e-08 -389.18962 0 523600 -389.18962 -389.18962 2.5309015e-09 1.3554365e-09 5.0716294e-09 1.1656387e-09 -389.18962 0 523672 -389.18962 -389.18962 7.5557921e-10 3.5786913e-09 -4.8700814e-10 -8.2494551e-10 -389.18962 0 Loop time of 0.741423 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.182502286 -389.189624372 -389.189624372 Force two-norm initial, final = 0.917106 4.63323e-12 Force max component initial, final = 0.874565 4.25255e-12 Final line search alpha, max atom move = 1 4.25255e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61997 | 0.61997 | 0.61997 | 0.0 | 83.62 Neigh | 0.022872 | 0.022872 | 0.022872 | 0.0 | 3.08 Comm | 0.023597 | 0.023597 | 0.023597 | 0.0 | 3.18 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.13 Other | | 0.07386 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523672 -389.28749 -389.28749 -268.11887 -94.688812 -53.34327 -656.32453 -389.28749 0 523700 -389.29296 -389.29296 -122.2687 -101.38671 -159.5018 -105.9176 -389.29296 0 523800 -389.29342 -389.29342 -5.6201927 -5.7130451 3.8186564 -14.966189 -389.29342 0 523900 -389.29343 -389.29343 2.1209375 1.5297291 2.1345415 2.6985419 -389.29343 0 524000 -389.29343 -389.29343 0.26715037 0.17613549 0.6772113 -0.051895675 -389.29343 0 524100 -389.29343 -389.29343 -0.00078761079 -0.017788389 0.058767885 -0.043342329 -389.29343 0 524200 -389.29343 -389.29343 0.0021622215 0.025750046 -0.023279009 0.0040156277 -389.29343 0 524300 -389.29343 -389.29343 -0.040032672 -0.024373558 -0.052748262 -0.042976194 -389.29343 0 524400 -389.29343 -389.29343 -7.087477e-05 -0.0024130574 0.0010694956 0.0011309375 -389.29343 0 524479 -389.29343 -389.29343 7.7902706e-05 9.5155824e-05 0.00010410291 3.4449383e-05 -389.29343 0 Loop time of 0.613305 on 1 procs for 807 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287486632 -389.293434817 -389.293434817 Force two-norm initial, final = 0.831422 3.5539e-07 Force max component initial, final = 0.780012 1.23664e-07 Final line search alpha, max atom move = 1 1.23664e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49159 | 0.49159 | 0.49159 | 0.0 | 80.15 Neigh | 0.042341 | 0.042341 | 0.042341 | 0.0 | 6.90 Comm | 0.020485 | 0.020485 | 0.020485 | 0.0 | 3.34 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.13 Other | | 0.05794 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 113 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524479 -389.37718 -389.37718 -246.49039 -136.11264 -91.982077 -511.37647 -389.37718 0 524500 -389.38111 -389.38111 -17.139444 6.653211 7.4298149 -65.501357 -389.38111 0 524600 -389.38149 -389.38149 -1.6304889 -0.80150859 -1.6117505 -2.4782075 -389.38149 0 524700 -389.38149 -389.38149 -0.091213953 -0.18080746 -0.32734306 0.23450867 -389.38149 0 524800 -389.38149 -389.38149 -0.24941445 -0.0052523936 -0.35401982 -0.38897112 -389.38149 0 524900 -389.38149 -389.38149 0.0050693747 0.11466342 0.023269824 -0.12272512 -389.38149 0 525000 -389.38149 -389.38149 0.018372486 0.0037785422 0.018515581 0.032823334 -389.38149 0 525100 -389.38149 -389.38149 0.001907154 -0.0043904872 0.015954841 -0.0058428921 -389.38149 0 525200 -389.38149 -389.38149 -0.00020741124 -0.0025936242 0.0030564713 -0.0010850808 -389.38149 0 525300 -389.38149 -389.38149 6.681878e-05 -0.00058040826 0.00028557775 0.00049528685 -389.38149 0 525400 -389.38149 -389.38149 -2.7242046e-07 -2.3592795e-07 -2.7517206e-07 -3.0616137e-07 -389.38149 0 525500 -389.38149 -389.38149 -5.0274854e-09 -1.1301236e-08 -1.6566209e-09 -2.1245992e-09 -389.38149 0 525519 -389.38149 -389.38149 -4.7597312e-10 5.0468989e-09 6.9759949e-09 -1.3450813e-08 -389.38149 0 Loop time of 0.711513 on 1 procs for 1040 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 = -389.377180223 -389.38149393 -389.38149393 Force two-norm initial, final = 0.678125 2.31752e-11 Force max component initial, final = 0.607519 1.59814e-11 Final line search alpha, max atom move = 1 1.59814e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59601 | 0.59601 | 0.59601 | 0.0 | 83.77 Neigh | 0.024909 | 0.024909 | 0.024909 | 0.0 | 3.50 Comm | 0.022296 | 0.022296 | 0.022296 | 0.0 | 3.13 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.13 Other | | 0.0672 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525519 -389.44237 -389.44237 -152.85055 -76.197275 -60.24143 -322.11293 -389.44237 0 525600 -389.44464 -389.44464 34.930015 55.722088 34.241847 14.826109 -389.44464 0 525700 -389.44465 -389.44465 -0.55126618 -0.41111151 -0.91412595 -0.32856109 -389.44465 0 525800 -389.44465 -389.44465 -0.30821103 -0.24444102 -0.43234246 -0.24784961 -389.44465 0 525900 -389.44465 -389.44465 -0.24504029 -0.064686739 -0.63750568 -0.032928448 -389.44465 0 526000 -389.44465 -389.44465 9.522218e-05 0.024444025 -0.018923014 -0.0052353447 -389.44465 0 526100 -389.44465 -389.44465 0.03960933 0.033144393 0.04297725 0.042706346 -389.44465 0 526200 -389.44465 -389.44465 7.0977076e-05 0.00086918255 -0.00041952527 -0.00023672605 -389.44465 0 526236 -389.44465 -389.44465 1.8391927e-07 -0.00019962354 0.00021153916 -1.1363863e-05 -389.44465 0 Loop time of 0.509541 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442372634 -389.44465458 -389.44465458 Force two-norm initial, final = 0.433929 3.89447e-07 Force max component initial, final = 0.382546 2.51169e-07 Final line search alpha, max atom move = 1 2.51169e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41327 | 0.41327 | 0.41327 | 0.0 | 81.11 Neigh | 0.032083 | 0.032083 | 0.032083 | 0.0 | 6.30 Comm | 0.016638 | 0.016638 | 0.016638 | 0.0 | 3.27 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.13 Other | | 0.04677 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 86 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526236 -389.4765 -389.4765 -27.190653 45.623318 -19.609129 -107.58615 -389.4765 0 526300 -389.477 -389.477 -0.80781926 0.23762042 -0.88125102 -1.7798272 -389.477 0 526400 -389.477 -389.477 0.018482928 0.054276535 -0.015932009 0.017104258 -389.477 0 526500 -389.477 -389.477 -0.00092998041 0.0021574588 0.0038515644 -0.0087989644 -389.477 0 526600 -389.477 -389.477 0.0002265864 0.00022671457 0.00024337201 0.00020967262 -389.477 0 526700 -389.477 -389.477 1.2196991e-08 1.3559721e-05 -3.8414022e-06 -9.6817279e-06 -389.477 0 526784 -389.477 -389.477 -3.4014411e-08 -3.1717789e-08 -2.1358387e-08 -4.8967056e-08 -389.477 0 Loop time of 0.395589 on 1 procs for 548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.476498928 -389.476996734 -389.476996734 Force two-norm initial, final = 0.164136 7.39359e-11 Force max component initial, final = 0.127742 5.81448e-11 Final line search alpha, max atom move = 1 5.81448e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.331 | 0.331 | 0.331 | 0.0 | 83.67 Neigh | 0.01198 | 0.01198 | 0.01198 | 0.0 | 3.03 Comm | 0.012524 | 0.012524 | 0.012524 | 0.0 | 3.17 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.13 Other | | 0.03948 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 29 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526784 -389.47584 -389.47584 -67.939701 1.6721165 -125.17231 -80.318913 -389.47584 0 526800 -389.47589 -389.47589 -0.079330391 -0.62637651 0.85907087 -0.47068554 -389.47589 0 526900 -389.4759 -389.4759 0.068628584 0.075397956 0.075593199 0.054894599 -389.4759 0 527000 -389.4759 -389.4759 0.12379849 0.31485364 0.097012694 -0.040470853 -389.4759 0 527100 -389.4759 -389.4759 0.098756591 0.047717784 0.16917068 0.079381305 -389.4759 0 527200 -389.4759 -389.4759 -0.00082467036 -0.00080453255 -0.00055442049 -0.001115058 -389.4759 0 527300 -389.4759 -389.4759 1.7202649e-06 -3.7240877e-05 -7.1494493e-05 0.00011389617 -389.4759 0 527311 -389.4759 -389.4759 1.1470943e-05 1.2765387e-05 1.7511049e-05 4.136393e-06 -389.4759 0 Loop time of 0.353186 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475842197 -389.475904387 -389.475904387 Force two-norm initial, final = 0.178208 4.0804e-08 Force max component initial, final = 0.148617 2.07913e-08 Final line search alpha, max atom move = 1 2.07913e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30591 | 0.30591 | 0.30591 | 0.0 | 86.62 Neigh | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.50 Comm | 0.010535 | 0.010535 | 0.010535 | 0.0 | 2.98 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.13 Other | | 0.03441 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527311 -389.44298 -389.44298 47.799069 82.086332 -62.530456 123.84133 -389.44298 0 527400 -389.44389 -389.44389 -0.29529123 -0.31149775 -0.51364575 -0.060730173 -389.44389 0 527500 -389.44389 -389.44389 -0.01269352 -0.035915575 -0.017492957 0.01532797 -389.44389 0 527600 -389.44389 -389.44389 -0.004991536 -0.0060794666 -0.0031495563 -0.005745585 -389.44389 0 527692 -389.44389 -389.44389 9.7796558e-05 -0.0021882193 -0.00011284967 0.0025944586 -389.44389 0 Loop time of 0.255667 on 1 procs for 381 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44297795 -389.443892892 -389.443892892 Force two-norm initial, final = 0.228256 4.05055e-06 Force max component initial, final = 0.147023 3.08004e-06 Final line search alpha, max atom move = 1 3.08004e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21127 | 0.21127 | 0.21127 | 0.0 | 82.63 Neigh | 0.012581 | 0.012581 | 0.012581 | 0.0 | 4.92 Comm | 0.0082021 | 0.0082021 | 0.0082021 | 0.0 | 3.21 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.12 Other | | 0.02324 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527692 -389.38395 -389.38395 127.36536 63.992591 8.1477694 309.95572 -389.38395 0 527700 -389.38558 -389.38558 25.626733 38.474379 47.452547 -9.0467262 -389.38558 0 527800 -389.38604 -389.38604 1.8858679 -2.3097304 4.479181 3.488153 -389.38604 0 527900 -389.38605 -389.38605 0.10647187 0.11634175 -0.038453062 0.24152692 -389.38605 0 528000 -389.38605 -389.38605 -0.12235691 -0.1501148 -0.097067513 -0.11988841 -389.38605 0 528100 -389.38605 -389.38605 -0.0010113505 0.016432089 -0.027408436 0.0079422961 -389.38605 0 528139 -389.38605 -389.38605 -0.00080993278 -0.00041236153 -0.0017324802 -0.00028495657 -389.38605 0 Loop time of 0.329867 on 1 procs for 447 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383950149 -389.386052743 -389.386052743 Force two-norm initial, final = 0.416869 2.42411e-06 Force max component initial, final = 0.368003 2.05735e-06 Final line search alpha, max atom move = 1 2.05735e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26193 | 0.26193 | 0.26193 | 0.0 | 79.40 Neigh | 0.026142 | 0.026142 | 0.026142 | 0.0 | 7.93 Comm | 0.011147 | 0.011147 | 0.011147 | 0.0 | 3.38 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.12 Other | | 0.03015 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528139 -389.30701 -389.30701 178.17774 34.657084 58.893887 440.98224 -389.30701 0 528200 -389.31009 -389.31009 -2.3432919 -1.5028659 -2.0833786 -3.4436313 -389.31009 0 528300 -389.31016 -389.31016 0.0956072 0.094335717 -0.033204921 0.22569081 -389.31016 0 528400 -389.31016 -389.31016 -0.85255304 -0.75383273 -0.9829169 -0.82090949 -389.31016 0 528500 -389.31016 -389.31016 0.00057252432 0.0016684667 0.0010979861 -0.0010488799 -389.31016 0 528600 -389.31016 -389.31016 -0.0073093128 -0.016000842 -0.0047259977 -0.001201099 -389.31016 0 528700 -389.31016 -389.31016 -2.5073902e-07 8.606743e-07 -3.5814926e-06 1.9686013e-06 -389.31016 0 528780 -389.31016 -389.31016 3.2882044e-05 7.9102115e-06 5.2102031e-05 3.863389e-05 -389.31016 0 Loop time of 0.437052 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307009175 -389.310164684 -389.310164684 Force two-norm initial, final = 0.571678 7.76413e-08 Force max component initial, final = 0.523662 6.18858e-08 Final line search alpha, max atom move = 1 6.18858e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35769 | 0.35769 | 0.35769 | 0.0 | 81.84 Neigh | 0.02412 | 0.02412 | 0.02412 | 0.0 | 5.52 Comm | 0.014492 | 0.014492 | 0.014492 | 0.0 | 3.32 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.12 Other | | 0.04011 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528780 -389.22126 -389.22126 223.44662 41.073042 95.441726 533.82509 -389.22126 0 528800 -389.22491 -389.22491 53.898181 40.179121 47.969879 73.545542 -389.22491 0 528900 -389.22526 -389.22526 3.0111251 15.978175 -9.9102761 2.9654764 -389.22526 0 529000 -389.22527 -389.22527 -0.30617734 -1.0617592 0.33122266 -0.18799547 -389.22527 0 529100 -389.22527 -389.22527 1.0886757 0.3605613 1.4324545 1.4730114 -389.22527 0 529200 -389.22527 -389.22527 0.0093446849 0.0074479484 0.0097467061 0.0108394 -389.22527 0 529300 -389.22527 -389.22527 0.00014089456 -0.00049763387 0.0003703291 0.00054998844 -389.22527 0 529400 -389.22527 -389.22527 2.3345704e-05 2.7474838e-05 2.3257564e-05 1.9304711e-05 -389.22527 0 529500 -389.22527 -389.22527 1.1593893e-06 1.3412724e-06 1.1127004e-06 1.0241952e-06 -389.22527 0 529600 -389.22527 -389.22527 -3.4848319e-08 -3.4239087e-08 -3.5645886e-08 -3.4659983e-08 -389.22527 0 529690 -389.22527 -389.22527 3.1770607e-09 2.6373729e-09 1.750462e-09 5.1433472e-09 -389.22527 0 Loop time of 0.622069 on 1 procs for 910 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.221263569 -389.225267783 -389.225267783 Force two-norm initial, final = 0.687111 7.38008e-12 Force max component initial, final = 0.634072 6.10858e-12 Final line search alpha, max atom move = 1 6.10858e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52447 | 0.52447 | 0.52447 | 0.0 | 84.31 Neigh | 0.017529 | 0.017529 | 0.017529 | 0.0 | 2.82 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.14 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.13 Other | | 0.05955 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529690 -389.13636 -389.13636 239.2763 65.180048 104.64841 548.00044 -389.13636 0 529700 -389.13966 -389.13966 -13.884348 -13.206725 -9.9619807 -18.484339 -389.13966 0 529800 -389.14035 -389.14035 42.649654 58.363819 20.354251 49.23089 -389.14035 0 529900 -389.14037 -389.14037 -1.4884557 1.1237655 -3.5321874 -2.056945 -389.14037 0 530000 -389.14037 -389.14037 -0.76126547 -0.41466186 -0.56397457 -1.30516 -389.14037 0 530100 -389.14037 -389.14037 0.068252674 0.025616908 0.093287957 0.085853157 -389.14037 0 530200 -389.14037 -389.14037 -0.019100569 -0.033501525 -0.017364368 -0.0064358135 -389.14037 0 530300 -389.14037 -389.14037 -0.00011695679 -0.0001465311 -0.0001044893 -9.9849966e-05 -389.14037 0 530400 -389.14037 -389.14037 2.7075177e-05 2.1329573e-05 3.2389551e-05 2.7506407e-05 -389.14037 0 530500 -389.14037 -389.14037 5.0495327e-09 -5.8096834e-09 1.7049724e-08 3.9085575e-09 -389.14037 0 530600 -389.14037 -389.14037 -4.5014018e-09 -3.2317622e-09 -7.4006956e-09 -2.8717474e-09 -389.14037 0 530612 -389.14037 -389.14037 4.8807503e-09 4.8087668e-09 4.2667509e-09 5.5667332e-09 -389.14037 0 Loop time of 0.635948 on 1 procs for 922 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 = -389.1363556 -389.140370399 -389.140370399 Force two-norm initial, final = 0.705231 1.08861e-11 Force max component initial, final = 0.651123 6.61379e-12 Final line search alpha, max atom move = 1 6.61379e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53006 | 0.53006 | 0.53006 | 0.0 | 83.35 Neigh | 0.027326 | 0.027326 | 0.027326 | 0.0 | 4.30 Comm | 0.019722 | 0.019722 | 0.019722 | 0.0 | 3.10 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.13 Other | | 0.05781 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530612 -389.06013 -389.06013 246.5441 120.24794 98.250463 521.1339 -389.06013 0 530700 -389.0637 -389.0637 -1.3399975 -2.8626081 -2.4221703 1.2647861 -389.0637 0 530800 -389.06374 -389.06374 -0.38492841 0.35153715 0.09343271 -1.5997551 -389.06374 0 530900 -389.06374 -389.06374 0.10429477 -0.14855854 0.20118436 0.26025849 -389.06374 0 531000 -389.06374 -389.06374 -0.058956404 -0.047043055 -0.086860047 -0.04296611 -389.06374 0 531100 -389.06374 -389.06374 -0.0082371323 0.023325653 -0.03635437 -0.011682679 -389.06374 0 531200 -389.06374 -389.06374 0.0049351887 -0.064267121 -0.025170714 0.1042434 -389.06374 0 531259 -389.06374 -389.06374 -0.027574132 -0.037212537 0.0078664878 -0.053376348 -389.06374 0 Loop time of 0.488512 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060129557 -389.063743052 -389.063743052 Force two-norm initial, final = 0.678652 8.55341e-05 Force max component initial, final = 0.619431 6.34419e-05 Final line search alpha, max atom move = 1 6.34419e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38727 | 0.38727 | 0.38727 | 0.0 | 79.28 Neigh | 0.039491 | 0.039491 | 0.039491 | 0.0 | 8.08 Comm | 0.016296 | 0.016296 | 0.016296 | 0.0 | 3.34 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.13 Other | | 0.04472 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 122 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531259 -388.9982 -388.9982 237.16666 149.8175 84.382357 477.30013 -388.9982 0 531300 -389.00095 -389.00095 4.8466759 11.895968 -2.9641852 5.6082445 -389.00095 0 531400 -389.00118 -389.00118 -16.44222 -3.7844286 -19.607113 -25.935117 -389.00118 0 531500 -389.00119 -389.00119 -0.0035143199 0.028920927 0.0077316171 -0.047195504 -389.00119 0 531600 -389.00119 -389.00119 -0.00091103979 -0.0013401889 -0.00069945925 -0.00069347124 -389.00119 0 531700 -389.00119 -389.00119 0.0002961394 0.00033346397 0.00032282037 0.00023213385 -389.00119 0 531800 -389.00119 -389.00119 4.1223365e-06 4.5822852e-06 4.0416255e-06 3.7430988e-06 -389.00119 0 531900 -389.00119 -389.00119 2.3549173e-07 1.8850795e-07 3.0469923e-07 2.13268e-07 -389.00119 0 532000 -389.00119 -389.00119 4.2745928e-09 4.0892267e-09 4.4261998e-09 4.3083517e-09 -389.00119 0 532025 -389.00119 -389.00119 -1.077315e-08 -6.7179507e-09 -5.959299e-09 -1.9642201e-08 -389.00119 0 Loop time of 0.568779 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998201838 -389.00118751 -389.00118751 Force two-norm initial, final = 0.628511 2.71998e-11 Force max component initial, final = 0.567564 2.33556e-11 Final line search alpha, max atom move = 1 2.33556e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47004 | 0.47004 | 0.47004 | 0.0 | 82.64 Neigh | 0.024009 | 0.024009 | 0.024009 | 0.0 | 4.22 Comm | 0.018832 | 0.018832 | 0.018832 | 0.0 | 3.31 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.13 Other | | 0.055 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532025 -388.94962 -388.94962 97.595421 -56.384046 18.211392 330.95892 -388.94962 0 532100 -388.95106 -388.95106 -29.407376 -34.861171 -32.845 -20.515958 -388.95106 0 532200 -388.95112 -388.95112 -3.4181469 -3.5451468 -4.5049175 -2.2043763 -388.95112 0 532300 -388.95112 -388.95112 0.028870145 0.33717821 0.46656694 -0.71713472 -388.95112 0 532400 -388.95112 -388.95112 0.43262249 0.62110986 0.34739512 0.32936249 -388.95112 0 532500 -388.95112 -388.95112 -0.00074770904 -0.019596149 -8.7738846e-05 0.017440761 -388.95112 0 532600 -388.95112 -388.95112 -0.017613595 -0.020014263 -0.012776838 -0.020049684 -388.95112 0 532700 -388.95112 -388.95112 -0.00037722844 -0.00046457746 -0.00079871399 0.00013160614 -388.95112 0 532800 -388.95112 -388.95112 1.900287e-07 -6.7481605e-07 -5.8793944e-07 1.8328416e-06 -388.95112 0 532900 -388.95112 -388.95112 -2.4347856e-07 -2.7728628e-07 -2.0350112e-07 -2.4964829e-07 -388.95112 0 533000 -388.95112 -388.95112 -6.8237531e-09 -6.9404141e-09 5.1185569e-09 -1.8649402e-08 -388.95112 0 533013 -388.95112 -388.95112 1.2840494e-08 6.0689793e-09 1.624579e-08 1.6206713e-08 -388.95112 0 Loop time of 0.738893 on 1 procs for 988 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.949623503 -388.951119545 -388.951119545 Force two-norm initial, final = 0.416677 2.84333e-11 Force max component initial, final = 0.393712 1.93324e-11 Final line search alpha, max atom move = 1 1.93324e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60053 | 0.60053 | 0.60053 | 0.0 | 81.27 Neigh | 0.043117 | 0.043117 | 0.043117 | 0.0 | 5.84 Comm | 0.02417 | 0.02417 | 0.02417 | 0.0 | 3.27 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.12 Other | | 0.07002 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533013 -388.91291 -388.91291 121.96316 55.716261 9.3969464 300.77627 -388.91291 0 533100 -388.91408 -388.91408 -2.6412848 -6.7958523 -5.4129895 4.2849874 -388.91408 0 533200 -388.91413 -388.91413 0.63405826 0.71363571 1.3929772 -0.2044381 -388.91413 0 533300 -388.91413 -388.91413 0.48857933 0.67137447 0.21182186 0.58254165 -388.91413 0 533400 -388.91413 -388.91413 0.25328034 0.1099691 0.41310583 0.23676608 -388.91413 0 533500 -388.91413 -388.91413 0.11100799 0.14983964 0.20395124 -0.020766896 -388.91413 0 533600 -388.91413 -388.91413 0.11541684 0.023713655 0.099052215 0.22348464 -388.91413 0 533700 -388.91413 -388.91413 0.11822863 0.18752608 0.090055992 0.077103821 -388.91413 0 533769 -388.91413 -388.91413 -0.0016605523 0.0018559414 -0.0010323446 -0.0058052537 -388.91413 0 Loop time of 0.560243 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.912911452 -388.914134214 -388.914134214 Force two-norm initial, final = 0.376701 9.25082e-06 Force max component initial, final = 0.357894 6.90694e-06 Final line search alpha, max atom move = 1 6.90694e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44656 | 0.44656 | 0.44656 | 0.0 | 79.71 Neigh | 0.043222 | 0.043222 | 0.043222 | 0.0 | 7.71 Comm | 0.018679 | 0.018679 | 0.018679 | 0.0 | 3.33 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.13 Other | | 0.05095 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 130 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533769 -388.89295 -388.89295 191.5063 236.13097 23.184947 315.20298 -388.89295 0 533800 -388.894 -388.894 -81.927978 -42.721084 -131.95035 -71.112501 -388.894 0 533900 -388.89433 -388.89433 -4.492089 5.3277835 7.8509726 -26.655023 -388.89433 0 534000 -388.89435 -388.89435 -0.018461699 0.1177355 -0.24515314 0.072032547 -388.89435 0 534100 -388.89435 -388.89435 -0.18619678 -0.096070867 -0.27847691 -0.18404255 -388.89435 0 534200 -388.89435 -388.89435 -0.0036143332 -0.0043528912 -0.0037663761 -0.0027237322 -388.89435 0 534300 -388.89435 -388.89435 2.7865994e-05 0.0013029276 -0.00036937617 -0.00084995347 -388.89435 0 534400 -388.89435 -388.89435 5.9736204e-07 -3.9999475e-06 3.75484e-07 5.4165497e-06 -388.89435 0 534474 -388.89435 -388.89435 -1.6474521e-07 3.2875271e-07 -4.4016854e-07 -3.828198e-07 -388.89435 0 Loop time of 0.505899 on 1 procs for 705 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.892947156 -388.894348447 -388.894348447 Force two-norm initial, final = 0.477416 1.41276e-09 Force max component initial, final = 0.375171 5.24267e-10 Final line search alpha, max atom move = 1 5.24267e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41707 | 0.41707 | 0.41707 | 0.0 | 82.44 Neigh | 0.023424 | 0.023424 | 0.023424 | 0.0 | 4.63 Comm | 0.016407 | 0.016407 | 0.016407 | 0.0 | 3.24 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.12 Other | | 0.04824 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534474 -388.89056 -388.89056 35.368647 45.178141 -0.74387249 61.671673 -388.89056 0 534500 -388.8906 -388.8906 -8.3573393 -11.097281 1.2933877 -15.268125 -388.8906 0 534600 -388.89061 -388.89061 -0.13129068 -1.1882665 0.2930214 0.50137305 -388.89061 0 534700 -388.89061 -388.89061 0.062589967 0.051696946 0.060319069 0.075753887 -388.89061 0 534800 -388.89061 -388.89061 0.000356533 0.0040837021 0.00028869679 -0.0033027999 -388.89061 0 534900 -388.89061 -388.89061 -0.00042611331 -0.00030243671 -0.00054568356 -0.00043021965 -388.89061 0 535000 -388.89061 -388.89061 -2.110142e-08 -3.9305723e-07 -1.0201109e-07 4.3176406e-07 -388.89061 0 535100 -388.89061 -388.89061 -3.9143029e-09 6.8589107e-09 2.6597285e-08 -4.5199104e-08 -388.89061 0 535167 -388.89061 -388.89061 2.6757169e-09 -2.3396558e-10 -1.7661354e-08 2.592247e-08 -388.89061 0 Loop time of 0.491892 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.89056077 -388.890611315 -388.890611315 Force two-norm initial, final = 0.0930607 4.14771e-11 Force max component initial, final = 0.0734387 3.08687e-11 Final line search alpha, max atom move = 1 3.08687e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41793 | 0.41793 | 0.41793 | 0.0 | 84.96 Neigh | 0.0081708 | 0.0081708 | 0.0081708 | 0.0 | 1.66 Comm | 0.015686 | 0.015686 | 0.015686 | 0.0 | 3.19 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.13 Other | | 0.04933 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535167 -388.89638 -388.89638 -92.183909 -101.14449 -27.711985 -147.69526 -388.89638 0 535200 -388.89659 -388.89659 -1.3668773 -1.515412 -0.44899035 -2.1362295 -388.89659 0 535300 -388.89662 -388.89662 -0.0019679534 -0.053338218 0.045926944 0.0015074137 -388.89662 0 535400 -388.89662 -388.89662 0.68548341 0.70047367 0.67057379 0.68540276 -388.89662 0 535500 -388.89662 -388.89662 0.094171471 0.10831872 0.10407675 0.070118942 -388.89662 0 535600 -388.89662 -388.89662 0.00044061973 0.0011616959 -0.001057339 0.0012175022 -388.89662 0 535645 -388.89662 -388.89662 -1.5743004e-05 0.00024168071 6.2862129e-05 -0.00035177185 -388.89662 0 Loop time of 0.350439 on 1 procs for 478 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.896378005 -388.896616798 -388.896616798 Force two-norm initial, final = 0.219165 5.41087e-07 Force max component initial, final = 0.175887 4.18902e-07 Final line search alpha, max atom move = 1 4.18902e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2927 | 0.2927 | 0.2927 | 0.0 | 83.52 Neigh | 0.010842 | 0.010842 | 0.010842 | 0.0 | 3.09 Comm | 0.011351 | 0.011351 | 0.011351 | 0.0 | 3.24 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.13 Other | | 0.03498 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535645 -388.91704 -388.91704 -156.59583 -200.24614 -28.095393 -241.44595 -388.91704 0 535700 -388.9178 -388.9178 31.814073 24.510598 33.948308 36.983313 -388.9178 0 535800 -388.91783 -388.91783 -0.88887482 0.84987999 -2.8324589 -0.68404556 -388.91783 0 535900 -388.91783 -388.91783 -0.22924106 0.57064515 -1.0861887 -0.17217961 -388.91783 0 536000 -388.91783 -388.91783 -0.13055039 -0.085175445 -0.14811782 -0.15835789 -388.91783 0 536100 -388.91783 -388.91783 0.096763795 0.10113672 0.075388761 0.1137659 -388.91783 0 536200 -388.91783 -388.91783 -0.0040821242 -0.0026623633 -0.0047439377 -0.0048400716 -388.91783 0 536300 -388.91783 -388.91783 0.00010374622 0.00013378941 -6.1531933e-05 0.0002389812 -388.91783 0 536400 -388.91783 -388.91783 -5.7871852e-07 -6.952231e-07 -4.6666687e-07 -5.7426557e-07 -388.91783 0 536500 -388.91783 -388.91783 5.5350978e-08 4.0065826e-08 7.5990885e-08 4.9996223e-08 -388.91783 0 536531 -388.91783 -388.91783 -2.5216115e-08 -2.0509357e-08 -2.2938013e-08 -3.2200975e-08 -388.91783 0 Loop time of 0.6909 on 1 procs for 886 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.917044958 -388.917827407 -388.917827407 Force two-norm initial, final = 0.383483 5.39861e-11 Force max component initial, final = 0.287486 3.83382e-11 Final line search alpha, max atom move = 1 3.83382e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58806 | 0.58806 | 0.58806 | 0.0 | 85.11 Neigh | 0.014566 | 0.014566 | 0.014566 | 0.0 | 2.11 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 3.02 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.13 Other | | 0.06636 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536531 -388.95191 -388.95191 -94.416889 -38.835743 -19.081405 -225.33352 -388.95191 0 536600 -388.95265 -388.95265 -24.407493 -43.378839 -12.370653 -17.472988 -388.95265 0 536700 -388.95266 -388.95266 0.81369308 0.75683639 1.0962043 0.5880386 -388.95266 0 536800 -388.95266 -388.95266 -0.068245682 -0.14240248 -0.07889202 0.016557453 -388.95266 0 536900 -388.95266 -388.95266 0.15330879 0.15789895 0.20056387 0.10146356 -388.95266 0 537000 -388.95266 -388.95266 -0.0054407599 -0.0092343227 0.00043863533 -0.0075265923 -388.95266 0 537100 -388.95266 -388.95266 -0.00034795716 -0.00035920819 -0.0003112727 -0.0003733906 -388.95266 0 537200 -388.95266 -388.95266 -2.4175301e-06 -1.8302583e-06 -2.3384402e-06 -3.0838916e-06 -388.95266 0 537233 -388.95266 -388.95266 -3.8769086e-07 -7.1505982e-07 -1.3431515e-07 -3.1369761e-07 -388.95266 0 Loop time of 0.647203 on 1 procs for 702 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 = -388.951907747 -388.952660682 -388.952660682 Force two-norm initial, final = 0.286482 3.32525e-09 Force max component initial, final = 0.268233 8.51073e-10 Final line search alpha, max atom move = 1 8.51073e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5491 | 0.5491 | 0.5491 | 0.0 | 84.84 Neigh | 0.015069 | 0.015069 | 0.015069 | 0.0 | 2.33 Comm | 0.017701 | 0.017701 | 0.017701 | 0.0 | 2.73 Output | 0.0081861 | 0.0081861 | 0.0081861 | 0.0 | 1.26 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.11 Other | | 0.05642 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537233 -388.99618 -388.99618 -82.660586 34.720325 -28.657398 -254.04469 -388.99618 0 537300 -388.99721 -388.99721 0.34840859 0.85555946 -0.16423908 0.35390539 -388.99721 0 537400 -388.99722 -388.99722 0.62357755 0.17865003 0.60656469 1.0855179 -388.99722 0 537500 -388.99722 -388.99722 0.73731689 0.28020523 1.0157275 0.91601791 -388.99722 0 537600 -388.99722 -388.99722 0.93476162 -0.28541067 1.4622161 1.6274794 -388.99722 0 537700 -388.99723 -388.99723 -0.18058184 -0.2139568 -0.18290084 -0.14488788 -388.99723 0 537800 -388.99723 -388.99723 3.1344958e-05 -0.0017399274 -0.0099178243 0.011751787 -388.99723 0 537900 -388.99723 -388.99723 -5.8141229e-07 1.3155954e-05 -8.0193034e-06 -6.8808874e-06 -388.99723 0 538000 -388.99723 -388.99723 -2.4733393e-07 -2.324074e-07 -2.7083724e-07 -2.3875714e-07 -388.99723 0 538100 -388.99723 -388.99723 7.0054256e-09 2.0873022e-08 5.6596544e-09 -5.5163998e-09 -388.99723 0 538127 -388.99723 -388.99723 -2.9579803e-08 -6.0474932e-08 -1.6492243e-10 -2.8099553e-08 -388.99723 0 Loop time of 0.820999 on 1 procs for 894 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99618102 -388.997225198 -388.997225198 Force two-norm initial, final = 0.324538 8.01456e-11 Force max component initial, final = 0.302361 7.19604e-11 Final line search alpha, max atom move = 1 7.19604e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67337 | 0.67337 | 0.67337 | 0.0 | 82.02 Neigh | 0.052978 | 0.052978 | 0.052978 | 0.0 | 6.45 Comm | 0.022698 | 0.022698 | 0.022698 | 0.0 | 2.76 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.11 Other | | 0.07085 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538127 -389.04982 -389.04982 -217.61604 -193.3956 -86.185288 -373.26725 -389.04982 0 538200 -389.05205 -389.05205 -2.268951 -2.4321909 -3.1341667 -1.2404954 -389.05205 0 538300 -389.05208 -389.05208 -0.4663085 -1.9076299 -0.09528159 0.60398599 -389.05208 0 538400 -389.05208 -389.05208 -0.13833889 -0.03619165 0.093308898 -0.47213392 -389.05208 0 538500 -389.05208 -389.05208 -0.05612585 -0.40421835 0.4074915 -0.1716507 -389.05208 0 538600 -389.05208 -389.05208 -0.0018637647 -0.011872018 0.0033368841 0.0029438392 -389.05208 0 538700 -389.05208 -389.05208 -0.0098168336 0.0045461855 -0.019215081 -0.014781605 -389.05208 0 538800 -389.05208 -389.05208 -0.0025680841 -0.00098908212 -0.0035293908 -0.0031857793 -389.05208 0 538863 -389.05208 -389.05208 0.0029959123 0.010618311 -0.0037825212 0.0021519467 -389.05208 0 Loop time of 0.574855 on 1 procs for 736 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049815883 -389.052078549 -389.052078549 Force two-norm initial, final = 0.533319 1.41082e-05 Force max component initial, final = 0.444193 1.26336e-05 Final line search alpha, max atom move = 1 1.26336e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47196 | 0.47196 | 0.47196 | 0.0 | 82.10 Neigh | 0.02597 | 0.02597 | 0.02597 | 0.0 | 4.52 Comm | 0.019123 | 0.019123 | 0.019123 | 0.0 | 3.33 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.13 Other | | 0.05692 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538863 -389.11504 -389.11504 -214.66223 -157.31074 -87.645496 -399.03043 -389.11504 0 538900 -389.11762 -389.11762 36.393288 -9.2706573 28.962019 89.488502 -389.11762 0 539000 -389.11775 -389.11775 2.8356327 0.15103283 5.306263 3.0496024 -389.11775 0 539100 -389.11775 -389.11775 0.16392856 0.017224694 0.45256619 0.021994781 -389.11775 0 539200 -389.11775 -389.11775 -0.038326722 0.34574552 -0.018378265 -0.44234742 -389.11775 0 539300 -389.11775 -389.11775 -0.07139693 -0.078619397 -0.055824053 -0.079747341 -389.11775 0 539400 -389.11775 -389.11775 0.0016829024 0.0018091756 0.0011212625 0.0021182692 -389.11775 0 539500 -389.11775 -389.11775 3.0031746e-06 3.5243202e-06 1.0561788e-05 -5.0765843e-06 -389.11775 0 539586 -389.11775 -389.11775 -4.5915291e-06 -4.7242372e-06 -4.6904009e-06 -4.3599493e-06 -389.11775 0 Loop time of 0.934924 on 1 procs for 723 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.115041537 -389.117751959 -389.117751959 Force two-norm initial, final = 0.548667 1.04788e-08 Force max component initial, final = 0.474691 5.61864e-09 Final line search alpha, max atom move = 1 5.61864e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76341 | 0.76341 | 0.76341 | 0.0 | 81.65 Neigh | 0.035847 | 0.035847 | 0.035847 | 0.0 | 3.83 Comm | 0.019128 | 0.019128 | 0.019128 | 0.0 | 2.05 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.08 Other | | 0.1156 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539586 -389.18625 -389.18625 -265.92516 -148.66124 -92.337527 -556.77671 -389.18625 0 539600 -389.18984 -389.18984 -30.987242 -32.725813 -63.573329 3.3374156 -389.18984 0 539700 -389.19077 -389.19077 -1.4700503 -19.892803 4.242512 11.24014 -389.19077 0 539800 -389.19081 -389.19081 -0.94413266 0.57360273 -1.6516576 -1.7543431 -389.19081 0 539900 -389.19081 -389.19081 -1.0188206 -1.0258172 -2.3582498 0.32760531 -389.19081 0 540000 -389.19082 -389.19082 -0.0080388379 -0.011493167 -0.00058233217 -0.012041015 -389.19082 0 540100 -389.19082 -389.19082 -0.016141413 -0.038527436 0.031606748 -0.041503551 -389.19082 0 540104 -389.19082 -389.19082 -0.030229552 -0.02704808 -0.036026512 -0.027614064 -389.19082 0 Loop time of 0.883433 on 1 procs for 518 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186253647 -389.190815662 -389.190815662 Force two-norm initial, final = 0.721344 7.39398e-05 Force max component initial, final = 0.66213 4.28177e-05 Final line search alpha, max atom move = 1 4.28177e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71033 | 0.71033 | 0.71033 | 0.0 | 80.41 Neigh | 0.096777 | 0.096777 | 0.096777 | 0.0 | 10.95 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 1.74 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.06 Other | | 0.06032 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540104 -389.26453 -389.26453 -277.64739 -117.3466 -76.856038 -638.73953 -389.26453 0 540200 -389.26947 -389.26947 10.851742 5.7604552 6.3326052 20.462166 -389.26947 0 540300 -389.26953 -389.26953 -0.97649607 -2.8119705 1.7383253 -1.855843 -389.26953 0 540400 -389.26954 -389.26954 0.55543279 0.61577977 0.035550723 1.0149679 -389.26954 0 540500 -389.26954 -389.26954 -0.18835652 -0.42873305 -0.054338422 -0.081998082 -389.26954 0 540600 -389.26954 -389.26954 -0.12011491 -0.12180185 -0.29177549 0.053232608 -389.26954 0 540700 -389.26954 -389.26954 -0.18354788 -0.23324986 -0.12503082 -0.19236297 -389.26954 0 540800 -389.26954 -389.26954 -0.1034309 0.051615829 -0.16639283 -0.19551568 -389.26954 0 540900 -389.26954 -389.26954 -0.032432134 -0.037064187 -0.037455375 -0.02277684 -389.26954 0 541000 -389.26954 -389.26954 -0.01122471 -0.0080731222 -0.01536973 -0.010231279 -389.26954 0 541032 -389.26954 -389.26954 -0.00016977751 -0.00047748034 7.8168524e-05 -0.00011002073 -389.26954 0 Loop time of 1.38089 on 1 procs for 928 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264531104 -389.269537979 -389.269537979 Force two-norm initial, final = 0.804887 1.53306e-06 Force max component initial, final = 0.759225 5.6724e-07 Final line search alpha, max atom move = 1 5.6724e-07 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1592 | 1.1592 | 1.1592 | 0.0 | 83.94 Neigh | 0.069289 | 0.069289 | 0.069289 | 0.0 | 5.02 Comm | 0.02253 | 0.02253 | 0.02253 | 0.0 | 1.63 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.07 Other | | 0.1288 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541032 -389.33987 -389.33987 -201.42216 -66.896976 -39.145044 -498.22445 -389.33987 0 541100 -389.34321 -389.34321 0.66155951 -8.0823394 7.9365603 2.1304576 -389.34321 0 541200 -389.34327 -389.34327 1.0882978 3.1623559 -0.22018557 0.3227231 -389.34327 0 541300 -389.34327 -389.34327 -0.84684833 -1.79353 0.11581919 -0.86283417 -389.34327 0 541400 -389.34327 -389.34327 -0.5566792 0.067358691 -1.2773162 -0.46008011 -389.34327 0 541500 -389.34327 -389.34327 0.0046597229 0.0078530539 -0.0095007 0.015626815 -389.34327 0 541600 -389.34327 -389.34327 -0.0052280867 -0.0067359552 -0.028455837 0.019507532 -389.34327 0 541700 -389.34327 -389.34327 -0.012723309 -0.0058856801 -0.015126122 -0.017158124 -389.34327 0 541800 -389.34327 -389.34327 -3.6799006e-05 0.00023318923 -4.4233574e-05 -0.00029935267 -389.34327 0 541809 -389.34327 -389.34327 -1.9190958e-05 -2.1619058e-05 -1.8967995e-05 -1.6985822e-05 -389.34327 0 Loop time of 0.588709 on 1 procs for 777 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339872161 -389.343273334 -389.343273334 Force two-norm initial, final = 0.627454 1.10592e-07 Force max component initial, final = 0.59193 2.56743e-08 Final line search alpha, max atom move = 1 2.56743e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49276 | 0.49276 | 0.49276 | 0.0 | 83.70 Neigh | 0.021424 | 0.021424 | 0.021424 | 0.0 | 3.64 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 3.11 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.13 Other | | 0.05531 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 66 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541809 -389.39948 -389.39948 -126.42675 -61.873052 7.1938987 -324.60111 -389.39948 0 541900 -389.40141 -389.40141 0.53603032 -5.3491359 -6.6905025 13.647729 -389.40141 0 542000 -389.40141 -389.40141 -1.3424072 -1.0888236 -1.6655184 -1.2728796 -389.40141 0 542100 -389.40141 -389.40141 -0.49226357 -0.78575957 -0.43625811 -0.25477301 -389.40141 0 542200 -389.40141 -389.40141 -0.0031084636 0.10555072 0.085723932 -0.20060004 -389.40141 0 542300 -389.40141 -389.40141 -0.00039021649 -0.0010819882 0.00054562441 -0.00063428568 -389.40141 0 542400 -389.40141 -389.40141 -5.1990034e-05 -5.4941141e-05 -5.2031422e-05 -4.8997537e-05 -389.40141 0 542500 -389.40141 -389.40141 -2.5300658e-07 -3.0538745e-07 -2.7793542e-07 -1.7569687e-07 -389.40141 0 542600 -389.40141 -389.40141 -5.5885993e-08 -6.2081632e-08 -5.8923301e-08 -4.6653047e-08 -389.40141 0 542632 -389.40141 -389.40141 -2.5191157e-08 -1.0782279e-08 -1.6434535e-08 -4.8356657e-08 -389.40141 0 Loop time of 0.563228 on 1 procs for 823 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399480191 -389.401412862 -389.401412862 Force two-norm initial, final = 0.420057 6.25166e-11 Force max component initial, final = 0.38553 5.74399e-11 Final line search alpha, max atom move = 1 5.74399e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47029 | 0.47029 | 0.47029 | 0.0 | 83.50 Neigh | 0.019773 | 0.019773 | 0.019773 | 0.0 | 3.51 Comm | 0.018103 | 0.018103 | 0.018103 | 0.0 | 3.21 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.12 Other | | 0.05423 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 58 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542632 -389.43503 -389.43503 -24.674875 -28.692671 69.98185 -115.3138 -389.43503 0 542700 -389.43566 -389.43566 -0.82461415 0.1358463 -1.7581711 -0.85151762 -389.43566 0 542800 -389.43567 -389.43567 -0.86286995 -0.44033305 -1.476876 -0.67140076 -389.43567 0 542900 -389.43567 -389.43567 -0.70892994 -1.0758713 -0.46236459 -0.58855391 -389.43567 0 543000 -389.43567 -389.43567 0.29468114 0.29025713 0.27500544 0.31878087 -389.43567 0 543100 -389.43567 -389.43567 0.016717559 0.020308413 0.021934753 0.0079095114 -389.43567 0 543200 -389.43567 -389.43567 0.015039141 0.014518942 0.013680743 0.016917738 -389.43567 0 543300 -389.43567 -389.43567 0.0061267053 0.0047293731 0.0062899625 0.0073607802 -389.43567 0 543400 -389.43567 -389.43567 0.0007459216 0.00060658029 0.0012207932 0.00041039136 -389.43567 0 543500 -389.43567 -389.43567 6.7057468e-07 5.6829446e-07 5.9604831e-07 8.4738127e-07 -389.43567 0 543549 -389.43567 -389.43567 -7.2137888e-08 -5.6256371e-08 -8.9909576e-08 -7.0247718e-08 -389.43567 0 Loop time of 1.24183 on 1 procs for 917 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43503462 -389.43566797 -389.43566797 Force two-norm initial, final = 0.187341 1.54431e-10 Force max component initial, final = 0.136931 1.06749e-10 Final line search alpha, max atom move = 1 1.06749e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0755 | 1.0755 | 1.0755 | 0.0 | 86.61 Neigh | 0.0062673 | 0.0062673 | 0.0062673 | 0.0 | 0.50 Comm | 0.047486 | 0.047486 | 0.047486 | 0.0 | 3.82 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.08 Other | | 0.1115 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543549 -389.44336 -389.44336 22.79366 27.986845 81.04505 -40.650914 -389.44336 0 543600 -389.44338 -389.44338 -0.95801742 -0.53329181 -1.1293166 -1.2114439 -389.44338 0 543700 -389.44338 -389.44338 0.0016268751 0.021397365 -0.032427659 0.01591092 -389.44338 0 543800 -389.44338 -389.44338 -0.0024182884 0.0019095756 -0.0041897668 -0.0049746741 -389.44338 0 543900 -389.44338 -389.44338 0.00046182416 0.00033820112 0.00048891692 0.00055835445 -389.44338 0 543976 -389.44338 -389.44338 1.0045414e-06 1.1548624e-06 1.9475095e-06 -8.8747708e-08 -389.44338 0 Loop time of 0.369548 on 1 procs for 427 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443362777 -389.443377289 -389.443377289 Force two-norm initial, final = 0.112776 2.76231e-09 Force max component initial, final = 0.0962316 2.31229e-09 Final line search alpha, max atom move = 1 2.31229e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28852 | 0.28852 | 0.28852 | 0.0 | 78.08 Neigh | 0.034066 | 0.034066 | 0.034066 | 0.0 | 9.22 Comm | 0.010619 | 0.010619 | 0.010619 | 0.0 | 2.87 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.12 Other | | 0.03583 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543976 -389.41863 -389.41863 32.01588 38.131139 3.3639542 54.552546 -389.41863 0 544000 -389.41924 -389.41924 0.96429973 3.4232233 -1.3518121 0.82148799 -389.41924 0 544100 -389.41924 -389.41924 0.4744052 -0.21621792 1.192717 0.44671655 -389.41924 0 544200 -389.41924 -389.41924 0.33514467 0.6981603 0.027648079 0.27962562 -389.41924 0 544300 -389.41924 -389.41924 0.13528338 0.25364069 0.026033778 0.12617567 -389.41924 0 544400 -389.41924 -389.41924 0.03373268 -0.0041541967 0.052980095 0.052372142 -389.41924 0 544500 -389.41924 -389.41924 0.00076907325 0.00085077318 0.00074772332 0.00070872326 -389.41924 0 544600 -389.41924 -389.41924 4.767404e-06 7.0220918e-06 3.8977861e-06 3.382334e-06 -389.41924 0 544700 -389.41924 -389.41924 -2.7301445e-07 -5.751554e-08 -2.3154446e-07 -5.2998335e-07 -389.41924 0 544767 -389.41924 -389.41924 -5.8569238e-09 -3.4347661e-09 -5.1495707e-10 -1.3621048e-08 -389.41924 0 Loop time of 0.613769 on 1 procs for 791 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418626334 -389.419242507 -389.419242507 Force two-norm initial, final = 0.132301 2.09738e-11 Force max component initial, final = 0.0647761 1.6174e-11 Final line search alpha, max atom move = 1 1.6174e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52332 | 0.52332 | 0.52332 | 0.0 | 85.26 Neigh | 0.0059197 | 0.0059197 | 0.0059197 | 0.0 | 0.96 Comm | 0.019189 | 0.019189 | 0.019189 | 0.0 | 3.13 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.13 Other | | 0.06438 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544767 -389.36019 -389.36019 190.7817 159.32496 58.605038 354.41509 -389.36019 0 544800 -389.36271 -389.36271 -2.152609 -2.2528831 -1.8015507 -2.4033931 -389.36271 0 544900 -389.36276 -389.36276 -5.7180727 -7.4825972 -4.1507833 -5.5208377 -389.36276 0 545000 -389.36278 -389.36278 2.2307751 1.2021264 2.3086573 3.1815416 -389.36278 0 545100 -389.36278 -389.36278 -0.58457562 0.056079091 -1.3688517 -0.44095428 -389.36278 0 545200 -389.36278 -389.36278 0.023454498 0.026949897 0.020563147 0.022850449 -389.36278 0 545300 -389.36278 -389.36278 2.6687318e-06 1.2134487e-05 5.1336754e-06 -9.2619673e-06 -389.36278 0 545400 -389.36278 -389.36278 6.430618e-06 5.6089912e-06 7.3078185e-06 6.3750444e-06 -389.36278 0 545500 -389.36278 -389.36278 -7.4296259e-08 -5.5473109e-08 -1.1583419e-07 -5.1581474e-08 -389.36278 0 545600 -389.36278 -389.36278 -1.6550141e-09 -1.3130289e-09 -1.7879557e-09 -1.8640576e-09 -389.36278 0 545621 -389.36278 -389.36278 4.7847565e-09 6.2366609e-09 4.8624338e-09 3.2551748e-09 -389.36278 0 Loop time of 0.959958 on 1 procs for 854 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 = -389.360186212 -389.362778812 -389.362778812 Force two-norm initial, final = 0.509488 1.0248e-11 Force max component initial, final = 0.420848 7.40729e-12 Final line search alpha, max atom move = 1 7.40729e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82893 | 0.82893 | 0.82893 | 0.0 | 86.35 Neigh | 0.024113 | 0.024113 | 0.024113 | 0.0 | 2.51 Comm | 0.021725 | 0.021725 | 0.021725 | 0.0 | 2.26 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.10 Other | | 0.08409 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 67 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545621 -389.27536 -389.27536 254.80489 154.57302 70.906498 538.93515 -389.27536 0 545700 -389.27984 -389.27984 9.0434418 7.4523855 10.180152 9.4977876 -389.27984 0 545800 -389.27987 -389.27987 0.70298877 -0.14600916 1.9335238 0.32145164 -389.27987 0 545900 -389.27987 -389.27987 0.68611937 0.15877497 1.0243773 0.87520586 -389.27987 0 546000 -389.27987 -389.27987 0.08880044 0.304506 0.34005791 -0.3781626 -389.27987 0 546100 -389.27987 -389.27987 -0.0052029746 -0.0041953702 -0.0073118802 -0.0041016733 -389.27987 0 546200 -389.27987 -389.27987 0.00032091945 0.00030874566 0.00031581358 0.00033819911 -389.27987 0 546300 -389.27987 -389.27987 -3.379993e-07 2.3641388e-07 -2.5737693e-07 -9.9303484e-07 -389.27987 0 546400 -389.27987 -389.27987 8.4868947e-11 5.0157638e-09 5.2632044e-09 -1.0024361e-08 -389.27987 0 546490 -389.27987 -389.27987 4.7223646e-09 1.5281334e-08 -9.2931337e-10 -1.8492703e-10 -389.27987 0 Loop time of 0.688808 on 1 procs for 869 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 = -389.275357302 -389.279868332 -389.279868332 Force two-norm initial, final = 0.720607 1.95268e-11 Force max component initial, final = 0.640092 1.81562e-11 Final line search alpha, max atom move = 1 1.81562e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57446 | 0.57446 | 0.57446 | 0.0 | 83.40 Neigh | 0.018277 | 0.018277 | 0.018277 | 0.0 | 2.65 Comm | 0.022581 | 0.022581 | 0.022581 | 0.0 | 3.28 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.14 Other | | 0.07238 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546490 -389.17501 -389.17501 221.63415 37.207051 10.86001 616.83539 -389.17501 0 546500 -389.17918 -389.17918 -79.262844 -158.80261 -201.04666 122.06073 -389.17918 0 546600 -389.18033 -389.18033 -0.98555433 1.8656501 -2.1425974 -2.6797156 -389.18033 0 546700 -389.18039 -389.18039 -0.65555973 -1.2028084 -0.27851375 -0.48535706 -389.18039 0 546800 -389.18039 -389.18039 -0.076542481 -0.093377944 -0.07062382 -0.065625678 -389.18039 0 546900 -389.18039 -389.18039 -0.059277643 -0.055093866 -0.060906126 -0.061832938 -389.18039 0 547000 -389.18039 -389.18039 0.009823905 0.011117635 0.0083431075 0.010010972 -389.18039 0 547014 -389.18039 -389.18039 -0.0033393376 0.003679057 -0.0017538541 -0.011943216 -389.18039 0 Loop time of 0.421024 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175006104 -389.180388922 -389.180388922 Force two-norm initial, final = 0.785323 1.59223e-05 Force max component initial, final = 0.732843 1.41865e-05 Final line search alpha, max atom move = 1 1.41865e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33199 | 0.33199 | 0.33199 | 0.0 | 78.85 Neigh | 0.032566 | 0.032566 | 0.032566 | 0.0 | 7.73 Comm | 0.014634 | 0.014634 | 0.014634 | 0.0 | 3.48 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.12 Other | | 0.04119 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547014 -389.06922 -389.06922 260.7491 46.522041 47.804721 687.92053 -389.06922 0 547100 -389.0753 -389.0753 3.1408044 -0.37030383 7.9666858 1.8260312 -389.0753 0 547200 -389.07538 -389.07538 -4.3078813 1.5153697 -9.5427602 -4.8962533 -389.07538 0 547300 -389.07539 -389.07539 -0.020436925 0.07964423 -0.14075799 -0.00019701591 -389.07539 0 547400 -389.07539 -389.07539 -0.017227947 -0.030413478 -0.010837199 -0.010433163 -389.07539 0 547500 -389.07539 -389.07539 -0.00051137123 0.0042082747 -0.00055277108 -0.0051896173 -389.07539 0 547600 -389.07539 -389.07539 0.0073975326 0.014338177 0.0006740903 0.0071803308 -389.07539 0 547601 -389.07539 -389.07539 -0.011764876 -0.0011226219 -0.022912883 -0.011259123 -389.07539 0 Loop time of 0.647648 on 1 procs for 587 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.069222463 -389.075386747 -389.075386747 Force two-norm initial, final = 0.869809 3.28547e-05 Force max component initial, final = 0.817547 2.72429e-05 Final line search alpha, max atom move = 1 2.72429e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43577 | 0.43577 | 0.43577 | 0.0 | 67.29 Neigh | 0.13465 | 0.13465 | 0.13465 | 0.0 | 20.79 Comm | 0.016896 | 0.016896 | 0.016896 | 0.0 | 2.61 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.10 Other | | 0.05959 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547601 -389.02352 -389.02352 195.36798 47.817869 131.53239 406.75367 -389.02352 0 547700 -389.02544 -389.02544 1.5760628 -3.5509208 5.23184 3.0472693 -389.02544 0 547800 -389.02546 -389.02546 -0.4329217 -0.76221719 -0.46168044 -0.074867458 -389.02546 0 547900 -389.02546 -389.02546 -0.24159441 0.11045268 -0.32118369 -0.51405223 -389.02546 0 548000 -389.02546 -389.02546 0.097999995 0.075514542 0.10779311 0.11069234 -389.02546 0 548100 -389.02546 -389.02546 0.03164019 0.041136442 0.11227398 -0.058489853 -389.02546 0 548200 -389.02546 -389.02546 0.03537864 -0.033190825 0.05032747 0.088999274 -389.02546 0 548300 -389.02546 -389.02546 0.036376948 0.048426722 0.02535441 0.035349711 -389.02546 0 548400 -389.02546 -389.02546 0.00556582 -0.017032653 0.012520808 0.021209305 -389.02546 0 548500 -389.02546 -389.02546 0.00091222605 0.001087258 0.00086957454 0.00077984559 -389.02546 0 548600 -389.02546 -389.02546 8.9405414e-06 -2.0151562e-05 4.4912941e-05 2.0602443e-06 -389.02546 0 548700 -389.02546 -389.02546 2.4292816e-07 2.2918609e-07 1.7137652e-07 3.2822187e-07 -389.02546 0 548800 -389.02546 -389.02546 2.4568785e-08 2.4835384e-08 2.4350989e-08 2.4519983e-08 -389.02546 0 548836 -389.02546 -389.02546 -1.9179029e-10 -1.109822e-09 -4.8241385e-10 1.016865e-09 -389.02546 0 Loop time of 1.02515 on 1 procs for 1235 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023515958 -389.025459091 -389.025459091 Force two-norm initial, final = 0.53077 4.73327e-12 Force max component initial, final = 0.483594 1.32007e-12 Final line search alpha, max atom move = 1 1.32007e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83344 | 0.83344 | 0.83344 | 0.0 | 81.30 Neigh | 0.036463 | 0.036463 | 0.036463 | 0.0 | 3.56 Comm | 0.047328 | 0.047328 | 0.047328 | 0.0 | 4.62 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.12 Other | | 0.1064 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548836 -388.9159 -388.9159 351.07263 189.93367 78.153058 785.13115 -388.9159 0 548900 -388.92385 -388.92385 -12.078921 -20.567179 -9.988299 -5.6812853 -388.92385 0 549000 -388.92421 -388.92421 3.2274127 10.190927 4.1656401 -4.6743287 -388.92421 0 549100 -388.92423 -388.92423 0.23082249 0.1700198 0.14755724 0.37489043 -388.92423 0 549200 -388.92423 -388.92423 -0.18294439 -0.3170003 -0.37432011 0.14248724 -388.92423 0 549300 -388.92423 -388.92423 0.00070843341 -0.0023032556 0.0050493838 -0.00062082798 -388.92423 0 549369 -388.92423 -388.92423 -0.00022021928 0.0012287831 -0.0011592677 -0.00073017327 -388.92423 0 Loop time of 0.433249 on 1 procs for 533 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.915904071 -388.924230231 -388.924230231 Force two-norm initial, final = 1.00888 3.51195e-06 Force max component initial, final = 0.933758 1.46247e-06 Final line search alpha, max atom move = 1 1.46247e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32372 | 0.32372 | 0.32372 | 0.0 | 74.72 Neigh | 0.055311 | 0.055311 | 0.055311 | 0.0 | 12.77 Comm | 0.015564 | 0.015564 | 0.015564 | 0.0 | 3.59 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.11 Other | | 0.03808 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 164 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549369 -388.83376 -388.83376 411.58587 306.82766 123.45467 804.47528 -388.83376 0 549400 -388.8422 -388.8422 -10.955954 11.952917 -21.088825 -23.731954 -388.8422 0 549500 -388.84363 -388.84363 -0.58550901 -2.2301 -3.5166523 3.9902253 -388.84363 0 549600 -388.84367 -388.84367 1.3294112 1.5141555 1.760014 0.71406403 -388.84367 0 549700 -388.84367 -388.84367 -0.3723919 -0.076665046 -0.47218537 -0.56832528 -388.84367 0 549800 -388.84367 -388.84367 -0.33297152 -0.14862843 -0.51692057 -0.33336555 -388.84367 0 549900 -388.84367 -388.84367 -0.071451623 -0.046430058 -0.097529146 -0.070395664 -388.84367 0 550000 -388.84367 -388.84367 -0.0077728163 0.015499937 -0.029354981 -0.0094634048 -388.84367 0 550100 -388.84367 -388.84367 0.0024507455 0.00094938047 0.001102763 0.0053000929 -388.84367 0 550200 -388.84367 -388.84367 -3.9042264e-07 -3.2263592e-07 -1.4744639e-06 6.2583192e-07 -388.84367 0 550216 -388.84367 -388.84367 1.1197281e-05 1.4188027e-05 9.2112454e-06 1.019257e-05 -388.84367 0 Loop time of 0.7832 on 1 procs for 847 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 = -388.833764421 -388.843674639 -388.843674639 Force two-norm initial, final = 1.07148 2.42263e-08 Force max component initial, final = 0.957446 1.69013e-08 Final line search alpha, max atom move = 1 1.69013e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61296 | 0.61296 | 0.61296 | 0.0 | 78.26 Neigh | 0.074188 | 0.074188 | 0.074188 | 0.0 | 9.47 Comm | 0.034118 | 0.034118 | 0.034118 | 0.0 | 4.36 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.10 Other | | 0.06097 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 136 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550216 -388.7749 -388.7749 233.98118 149.48405 51.920741 500.53874 -388.7749 0 550300 -388.77922 -388.77922 8.3497662 31.555756 -3.1950508 -3.3114066 -388.77922 0 550400 -388.77941 -388.77941 -4.1425455 -4.4970273 -6.1291693 -1.8014399 -388.77941 0 550500 -388.77942 -388.77942 -0.4165048 -0.8035377 0.20653691 -0.6525136 -388.77942 0 550600 -388.77942 -388.77942 0.11321854 0.12756233 0.14625331 0.065839996 -388.77942 0 550700 -388.77942 -388.77942 0.051793267 0.048238588 0.056676944 0.050464268 -388.77942 0 550800 -388.77942 -388.77942 -0.0014949268 -0.019497835 0.015184749 -0.00017169465 -388.77942 0 550900 -388.77942 -388.77942 -0.0025382757 -0.010476917 0.010276971 -0.0074148813 -388.77942 0 551000 -388.77942 -388.77942 1.5864546e-07 1.748308e-05 6.9376682e-06 -2.3944811e-05 -388.77942 0 551100 -388.77942 -388.77942 4.6316535e-07 8.0156023e-07 1.5925878e-06 -1.004652e-06 -388.77942 0 551112 -388.77942 -388.77942 1.4082556e-07 4.2328144e-07 2.4973494e-07 -2.505397e-07 -388.77942 0 Loop time of 0.850944 on 1 procs for 896 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 = -388.77490222 -388.779422013 -388.779422013 Force two-norm initial, final = 0.656792 7.52039e-10 Force max component initial, final = 0.596275 5.04474e-10 Final line search alpha, max atom move = 1 5.04474e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67262 | 0.67262 | 0.67262 | 0.0 | 79.04 Neigh | 0.073069 | 0.073069 | 0.073069 | 0.0 | 8.59 Comm | 0.035753 | 0.035753 | 0.035753 | 0.0 | 4.20 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.10 Other | | 0.06846 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551112 -388.72448 -388.72448 202.61877 154.31058 53.222961 400.32276 -388.72448 0 551200 -388.72796 -388.72796 -3.4522552 -3.4292464 -3.7183494 -3.2091699 -388.72796 0 551300 -388.72801 -388.72801 -0.25372652 0.97479665 -0.72087318 -1.015103 -388.72801 0 551400 -388.72801 -388.72801 0.73926575 0.92320962 0.62103563 0.67355201 -388.72801 0 551500 -388.72801 -388.72801 -0.032264361 -0.001732966 -0.039154656 -0.055905461 -388.72801 0 551600 -388.72801 -388.72801 0.014686809 0.015383394 0.015018606 0.013658426 -388.72801 0 551677 -388.72801 -388.72801 0.00015559286 6.7374951e-05 9.0695084e-05 0.00030870855 -388.72801 0 Loop time of 0.807912 on 1 procs for 565 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.724481436 -388.728010822 -388.728010822 Force two-norm initial, final = 0.541008 1.62646e-06 Force max component initial, final = 0.47713 3.77296e-07 Final line search alpha, max atom move = 1 3.77296e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5758 | 0.5758 | 0.5758 | 0.0 | 71.27 Neigh | 0.10543 | 0.10543 | 0.10543 | 0.0 | 13.05 Comm | 0.024664 | 0.024664 | 0.024664 | 0.0 | 3.05 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.07 Other | | 0.1014 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551677 -388.6885 -388.6885 216.33946 254.9156 59.750736 334.35206 -388.6885 0 551700 -388.69107 -388.69107 -108.84253 -117.09887 -128.21016 -81.218561 -388.69107 0 551800 -388.69168 -388.69168 2.2298131 2.7626751 1.8597821 2.066982 -388.69168 0 551900 -388.69168 -388.69168 1.4716243 1.9797434 1.6417856 0.79334392 -388.69168 0 552000 -388.69168 -388.69168 0.17034517 0.29717318 0.084820593 0.12904172 -388.69168 0 552088 -388.69168 -388.69168 -0.0090312888 -0.0091854071 -0.0080814933 -0.0098269659 -388.69168 0 Loop time of 0.342163 on 1 procs for 411 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.688495459 -388.691684808 -388.691684808 Force two-norm initial, final = 0.525077 4.21076e-05 Force max component initial, final = 0.398699 1.17182e-05 Final line search alpha, max atom move = 1 1.17182e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26476 | 0.26476 | 0.26476 | 0.0 | 77.38 Neigh | 0.032599 | 0.032599 | 0.032599 | 0.0 | 9.53 Comm | 0.011955 | 0.011955 | 0.011955 | 0.0 | 3.49 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.12 Other | | 0.03236 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552088 -388.66988 -388.66988 218.05989 363.06138 53.142067 237.97622 -388.66988 0 552100 -388.67133 -388.67133 -11.809411 -14.759328 -12.176482 -8.4924232 -388.67133 0 552200 -388.67244 -388.67244 -6.5191348 0.081732901 -4.470317 -15.16882 -388.67244 0 552300 -388.67248 -388.67248 0.44918455 -0.00088094344 0.45396656 0.89446804 -388.67248 0 552400 -388.67248 -388.67248 0.30979698 0.62396228 0.55768177 -0.2522531 -388.67248 0 552500 -388.67248 -388.67248 0.11977975 0.1099591 0.11997382 0.12940632 -388.67248 0 552600 -388.67248 -388.67248 0.22697421 0.26799173 -0.015629051 0.42855994 -388.67248 0 552700 -388.67248 -388.67248 0.026658515 0.012531756 0.022724539 0.044719249 -388.67248 0 552800 -388.67248 -388.67248 0.0013289962 0.051889213 -0.00059941973 -0.047302805 -388.67248 0 552824 -388.67248 -388.67248 -0.026159652 -0.022161058 -0.033899993 -0.022417906 -388.67248 0 Loop time of 0.569042 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.669879345 -388.672479273 -388.672479273 Force two-norm initial, final = 0.53159 5.78066e-05 Force max component initial, final = 0.433187 4.04865e-05 Final line search alpha, max atom move = 1 4.04865e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45914 | 0.45914 | 0.45914 | 0.0 | 80.69 Neigh | 0.033663 | 0.033663 | 0.033663 | 0.0 | 5.92 Comm | 0.019296 | 0.019296 | 0.019296 | 0.0 | 3.39 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.12 Other | | 0.0561 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552824 -388.66515 -388.66515 54.026822 65.495176 21.245351 75.339939 -388.66515 0 552900 -388.66549 -388.66549 10.531208 4.9754423 11.166496 15.451687 -388.66549 0 553000 -388.66552 -388.66552 0.50803631 1.6426049 -0.90579892 0.78730292 -388.66552 0 553100 -388.66552 -388.66552 0.53519021 -0.078173133 0.98918605 0.69455772 -388.66552 0 553200 -388.66552 -388.66552 -0.00090516178 -0.010416695 -0.0060891803 0.01379039 -388.66552 0 553300 -388.66552 -388.66552 -0.0074874485 -0.013185665 -0.0086368074 -0.0006398729 -388.66552 0 553400 -388.66552 -388.66552 -0.0012153306 -0.00096391315 -0.0017619995 -0.00092007922 -388.66552 0 553500 -388.66552 -388.66552 -0.00050254106 -0.0012915925 -0.00077205649 0.00055602582 -388.66552 0 553600 -388.66552 -388.66552 5.9946825e-07 -0.00011067326 9.7603243e-05 1.4868418e-05 -388.66552 0 553700 -388.66552 -388.66552 -2.5463945e-08 7.8191905e-09 -8.3102479e-08 -1.1085469e-09 -388.66552 0 553800 -388.66552 -388.66552 8.5792826e-09 1.7406446e-08 -3.3687926e-09 1.1700194e-08 -388.66552 0 553808 -388.66552 -388.66552 4.0631691e-09 -1.9066577e-10 2.0187238e-09 1.0361449e-08 -388.66552 0 Loop time of 0.803156 on 1 procs for 984 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 = -388.665153477 -388.665521392 -388.665521392 Force two-norm initial, final = 0.126875 1.6986e-11 Force max component initial, final = 0.0899539 1.23706e-11 Final line search alpha, max atom move = 1 1.23706e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6676 | 0.6676 | 0.6676 | 0.0 | 83.12 Neigh | 0.031757 | 0.031757 | 0.031757 | 0.0 | 3.95 Comm | 0.023177 | 0.023177 | 0.023177 | 0.0 | 2.89 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.11 Other | | 0.07951 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13947 ave 13947 max 13947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13947 Ave neighs/atom = 120.233 Neighbor list builds = 54 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553808 -388.66488 -388.66488 -22.908749 -8.7007868 -29.751358 -30.274101 -388.66488 0 553900 -388.66491 -388.66491 -0.036303529 0.48466663 -0.017169807 -0.57640741 -388.66491 0 554000 -388.66491 -388.66491 0.03680638 -0.047143697 0.13002949 0.027533342 -388.66491 0 554100 -388.66491 -388.66491 0.12739363 0.09940594 0.17793669 0.10483826 -388.66491 0 554143 -388.66491 -388.66491 -0.058225217 -0.072612006 -0.036011048 -0.066052596 -388.66491 0 Loop time of 0.380251 on 1 procs for 335 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 = -388.664878136 -388.664909373 -388.664909373 Force two-norm initial, final = 0.0522742 0.000166435 Force max component initial, final = 0.0361555 8.67085e-05 Final line search alpha, max atom move = 1 8.67085e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32772 | 0.32772 | 0.32772 | 0.0 | 86.19 Neigh | 0.0092895 | 0.0092895 | 0.0092895 | 0.0 | 2.44 Comm | 0.0077322 | 0.0077322 | 0.0077322 | 0.0 | 2.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.10 Other | | 0.03508 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14261 ave 14261 max 14261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14261 Ave neighs/atom = 122.94 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554143 -388.67055 -388.67055 -130.4049 -148.09207 -75.968485 -167.15414 -388.67055 0 554200 -388.67166 -388.67166 -52.966184 -83.466824 -35.845031 -39.586696 -388.67166 0 554300 -388.67191 -388.67191 1.5998388 2.2895237 -3.3044213 5.8144141 -388.67191 0 554400 -388.67192 -388.67192 -3.2484196 -3.6624024 -3.2058317 -2.8770248 -388.67192 0 554500 -388.67192 -388.67192 0.069725932 0.035768531 0.056681629 0.11672763 -388.67192 0 554600 -388.67192 -388.67192 0.00021545632 0.0024265352 -0.0026220891 0.00084192282 -388.67192 0 554700 -388.67192 -388.67192 0.0043512957 8.8576487e-05 0.010219674 0.0027456372 -388.67192 0 554749 -388.67192 -388.67192 0.0016812599 0.001778157 0.0037874494 -0.00052182656 -388.67192 0 Loop time of 0.467716 on 1 procs for 606 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.670552846 -388.671918383 -388.671918383 Force two-norm initial, final = 0.287318 7.37818e-06 Force max component initial, final = 0.199609 4.51971e-06 Final line search alpha, max atom move = 1 4.51971e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37801 | 0.37801 | 0.37801 | 0.0 | 80.82 Neigh | 0.027915 | 0.027915 | 0.027915 | 0.0 | 5.97 Comm | 0.015521 | 0.015521 | 0.015521 | 0.0 | 3.32 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.13 Other | | 0.04554 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554749 -388.69244 -388.69244 -245.6518 -347.04466 -85.912782 -303.99795 -388.69244 0 554800 -388.69568 -388.69568 -40.811714 -21.076085 -4.8497155 -96.509341 -388.69568 0 554900 -388.69608 -388.69608 0.15992672 -0.13894163 1.1732837 -0.55456187 -388.69608 0 555000 -388.69608 -388.69608 -0.41554129 -0.44405611 -0.36931823 -0.43324951 -388.69608 0 555100 -388.69608 -388.69608 -0.57580069 -0.33394253 -0.45222801 -0.94123152 -388.69608 0 555200 -388.69608 -388.69608 -0.024323884 -0.026004518 -0.026304229 -0.020662903 -388.69608 0 555300 -388.69608 -388.69608 -0.017770454 -0.027054233 0.016014287 -0.042271417 -388.69608 0 555400 -388.69608 -388.69608 -0.024184481 -0.020285828 -0.035607065 -0.016660549 -388.69608 0 555500 -388.69608 -388.69608 -0.027359686 -0.0012843679 -0.025803938 -0.054990752 -388.69608 0 555600 -388.69608 -388.69608 -1.6108774e-05 -4.4200504e-05 5.5462091e-05 -5.9587908e-05 -388.69608 0 555700 -388.69608 -388.69608 -2.3938404e-05 -2.7676922e-05 -2.1158811e-05 -2.2979478e-05 -388.69608 0 555800 -388.69608 -388.69608 -1.4384739e-09 -4.6407307e-08 1.0253149e-08 3.1838737e-08 -388.69608 0 555900 -388.69608 -388.69608 6.5422627e-09 1.1027718e-08 1.5910918e-09 7.0079786e-09 -388.69608 0 556000 -388.69608 -388.69608 3.1903337e-09 4.3598487e-09 3.6818433e-09 1.5293092e-09 -388.69608 0 556028 -388.69608 -388.69608 4.3612547e-09 5.8672934e-09 5.3258101e-09 1.8906607e-09 -388.69608 0 Loop time of 0.968373 on 1 procs for 1279 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 = -388.692435948 -388.696082164 -388.696082164 Force two-norm initial, final = 0.570935 1.06485e-11 Force max component initial, final = 0.414202 6.9992e-12 Final line search alpha, max atom move = 1 6.9992e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80391 | 0.80391 | 0.80391 | 0.0 | 83.02 Neigh | 0.030472 | 0.030472 | 0.030472 | 0.0 | 3.15 Comm | 0.031264 | 0.031264 | 0.031264 | 0.0 | 3.23 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.13 Other | | 0.1012 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556028 -388.73459 -388.73459 -216.26206 -218.95775 -79.484414 -350.34401 -388.73459 0 556100 -388.73792 -388.73792 -30.686065 -41.336462 -31.129996 -19.591736 -388.73792 0 556200 -388.73812 -388.73812 1.6443508 2.5252008 0.70845202 1.6993996 -388.73812 0 556300 -388.73813 -388.73813 0.667584 1.2184984 -0.040376503 0.82463008 -388.73813 0 556400 -388.73813 -388.73813 0.050866161 -0.18893455 -1.6185993 1.9601323 -388.73813 0 556500 -388.73813 -388.73813 -0.15444329 -0.13429514 -0.20395891 -0.12507581 -388.73813 0 556600 -388.73813 -388.73813 -0.079526377 -0.0036199604 -0.11649057 -0.1184686 -388.73813 0 556700 -388.73813 -388.73813 -0.022884062 0.012441184 -0.087026273 0.0059329032 -388.73813 0 556800 -388.73813 -388.73813 0.048658415 0.034166922 0.085951869 0.025856454 -388.73813 0 556900 -388.73813 -388.73813 -0.0011687818 -0.0012004541 -0.0011381533 -0.001167738 -388.73813 0 556997 -388.73813 -388.73813 0.00028351074 0.00078594141 9.2835596e-06 5.5307244e-05 -388.73813 0 Loop time of 0.826886 on 1 procs for 969 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.734587154 -388.73812831 -388.73812831 Force two-norm initial, final = 0.520377 9.48141e-07 Force max component initial, final = 0.417833 9.36926e-07 Final line search alpha, max atom move = 1 9.36926e-07 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66922 | 0.66922 | 0.66922 | 0.0 | 80.93 Neigh | 0.035042 | 0.035042 | 0.035042 | 0.0 | 4.24 Comm | 0.023858 | 0.023858 | 0.023858 | 0.0 | 2.89 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.11 Other | | 0.09768 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556997 -388.79113 -388.79113 -194.52984 -131.06789 -66.270185 -386.25144 -388.79113 0 557000 -388.79137 -388.79137 247.68499 183.55445 115.72581 443.77469 -388.79137 0 557100 -388.79473 -388.79473 5.1170249 -8.3159964 18.235 5.4320712 -388.79473 0 557200 -388.79476 -388.79476 0.66158457 1.228728 0.88220583 -0.12618017 -388.79476 0 557300 -388.79476 -388.79476 0.58215914 0.054412273 1.2976265 0.39443862 -388.79476 0 557400 -388.79476 -388.79476 0.4669514 0.36576229 0.5460362 0.4890557 -388.79476 0 557500 -388.79476 -388.79476 0.19172023 0.094055195 0.41097498 0.070130519 -388.79476 0 557600 -388.79476 -388.79476 0.078567563 0.083380414 0.040596159 0.11172612 -388.79476 0 557700 -388.79476 -388.79476 0.028911599 0.070984817 -0.14863904 0.16438902 -388.79476 0 557800 -388.79476 -388.79476 1.7986683e-05 0.00014811878 2.6035852e-05 -0.00012019459 -388.79476 0 557900 -388.79476 -388.79476 1.3250679e-06 -1.2763775e-05 1.8356977e-05 -1.6179984e-06 -388.79476 0 558000 -388.79476 -388.79476 -3.398893e-07 5.7956195e-06 -4.1873761e-06 -2.6279114e-06 -388.79476 0 558091 -388.79476 -388.79476 5.5567975e-07 3.6822588e-07 6.6192565e-07 6.3688771e-07 -388.79476 0 Loop time of 0.99167 on 1 procs for 1094 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.791129234 -388.794763783 -388.794763783 Force two-norm initial, final = 0.517848 1.20808e-09 Force max component initial, final = 0.460404 7.88566e-10 Final line search alpha, max atom move = 1 7.88566e-10 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78173 | 0.78173 | 0.78173 | 0.0 | 78.83 Neigh | 0.045152 | 0.045152 | 0.045152 | 0.0 | 4.55 Comm | 0.028633 | 0.028633 | 0.028633 | 0.0 | 2.89 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.11 Other | | 0.1348 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 128 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558091 -388.8597 -388.8597 -209.48627 -125.32915 -57.789942 -445.33973 -388.8597 0 558100 -388.8629 -388.8629 -303.38737 -395.16175 -416.36078 -98.639578 -388.8629 0 558200 -388.86405 -388.86405 -1.7298009 -6.2644362 -1.5237965 2.5988302 -388.86405 0 558300 -388.86406 -388.86406 0.5733054 0.57470205 0.60751075 0.53770339 -388.86406 0 558400 -388.86406 -388.86406 0.20996791 0.20440881 0.24128684 0.18420808 -388.86406 0 558500 -388.86406 -388.86406 0.19993306 0.22894335 0.14628181 0.22457402 -388.86406 0 558597 -388.86406 -388.86406 -0.096172565 -0.09991579 -0.087388302 -0.1012136 -388.86406 0 Loop time of 0.408457 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859700601 -388.86406013 -388.86406013 Force two-norm initial, final = 0.586447 0.00019921 Force max component initial, final = 0.530591 0.000120596 Final line search alpha, max atom move = 1 0.000120596 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32712 | 0.32712 | 0.32712 | 0.0 | 80.09 Neigh | 0.02709 | 0.02709 | 0.02709 | 0.0 | 6.63 Comm | 0.013746 | 0.013746 | 0.013746 | 0.0 | 3.37 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.12 Other | | 0.03989 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558597 -388.94174 -388.94174 -309.44932 -292.62017 -90.780561 -544.94722 -388.94174 0 558600 -388.94226 -388.94226 392.88559 382.66962 139.03838 656.94879 -388.94226 0 558700 -388.94764 -388.94764 10.89097 3.3253806 3.1346082 26.21292 -388.94764 0 558800 -388.94766 -388.94766 0.041262548 -0.013586151 -0.25917554 0.39654933 -388.94766 0 558900 -388.94766 -388.94766 0.41129156 0.69760144 0.51785192 0.018421328 -388.94766 0 559000 -388.94766 -388.94766 0.014147403 0.013701952 0.029011434 -0.00027117808 -388.94766 0 559100 -388.94766 -388.94766 0.010842679 -0.0053003562 0.019239666 0.018588726 -388.94766 0 559200 -388.94766 -388.94766 6.7097953e-05 -0.00030157143 0.00030952029 0.000193345 -388.94766 0 559264 -388.94766 -388.94766 0.00050003414 0.00074705634 0.00043245507 0.00032059101 -388.94766 0 Loop time of 0.849516 on 1 procs for 667 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941744404 -388.947661157 -388.947661157 Force two-norm initial, final = 0.779405 1.1101e-06 Force max component initial, final = 0.648968 8.89316e-07 Final line search alpha, max atom move = 1 8.89316e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74419 | 0.74419 | 0.74419 | 0.0 | 87.60 Neigh | 0.021494 | 0.021494 | 0.021494 | 0.0 | 2.53 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 1.90 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.08 Other | | 0.06685 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559264 -389.03911 -389.03911 -328.16264 -217.33195 -48.345493 -718.81049 -389.03911 0 559300 -389.0468 -389.0468 24.687896 31.964368 38.401092 3.6982271 -389.0468 0 559400 -389.04768 -389.04768 -3.8847064 -10.67424 4.315017 -5.2948961 -389.04768 0 559500 -389.04771 -389.04771 -1.3311657 -1.3760229 -1.0092193 -1.608255 -389.04771 0 559600 -389.04771 -389.04771 0.0040419442 0.039172317 0.085088508 -0.11213499 -389.04771 0 559700 -389.04771 -389.04771 0.017765982 0.018526482 0.020464337 0.014307126 -389.04771 0 559800 -389.04771 -389.04771 0.0062861272 0.0047054624 0.0073740209 0.0067788982 -389.04771 0 559874 -389.04771 -389.04771 0.0020125399 0.0011275801 0.0028351928 0.0020748468 -389.04771 0 Loop time of 0.603627 on 1 procs for 610 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039114154 -389.047713597 -389.047713597 Force two-norm initial, final = 0.930151 4.39979e-06 Force max component initial, final = 0.855518 3.37115e-06 Final line search alpha, max atom move = 1 3.37115e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47569 | 0.47569 | 0.47569 | 0.0 | 78.80 Neigh | 0.034258 | 0.034258 | 0.034258 | 0.0 | 5.68 Comm | 0.021714 | 0.021714 | 0.021714 | 0.0 | 3.60 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.10 Other | | 0.07126 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 Neighbor list builds = 103 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559874 -389.15211 -389.15211 -330.80458 -142.80143 -64.926186 -784.68613 -389.15211 0 559900 -389.15937 -389.15937 -69.798819 -36.972407 -77.635199 -94.78885 -389.15937 0 560000 -389.16033 -389.16033 28.215666 32.537011 32.689554 19.420434 -389.16033 0 560100 -389.16037 -389.16037 -0.3736171 2.8313265 -0.46162417 -3.4905536 -389.16037 0 560200 -389.16037 -389.16037 0.28779166 -0.2791284 0.83396304 0.30854033 -389.16037 0 560300 -389.16037 -389.16037 0.20382404 0.20601324 0.079838045 0.32562083 -389.16037 0 560400 -389.16037 -389.16037 0.28750825 0.45449775 0.33310412 0.07492288 -389.16037 0 560500 -389.16037 -389.16037 0.11757361 0.053346753 0.19333916 0.10603493 -389.16037 0 560600 -389.16037 -389.16037 0.064476482 0.059759842 0.06466058 0.069009023 -389.16037 0 560700 -389.16037 -389.16037 0.0079568411 0.0013267211 0.0049117828 0.017632019 -389.16037 0 560800 -389.16037 -389.16037 -0.0019662484 -0.0016637362 -0.0030200954 -0.0012149135 -389.16037 0 560900 -389.16037 -389.16037 2.1987266e-05 2.7918223e-05 7.1251073e-05 -3.3207498e-05 -389.16037 0 560956 -389.16037 -389.16037 1.4183584e-08 5.3136398e-08 -3.5056246e-08 2.44706e-08 -389.16037 0 Loop time of 1.0818 on 1 procs for 1082 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152110607 -389.160370959 -389.160370959 Force two-norm initial, final = 0.990254 7.41584e-10 Force max component initial, final = 0.933234 1.74689e-10 Final line search alpha, max atom move = 1 1.74689e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8922 | 0.8922 | 0.8922 | 0.0 | 82.47 Neigh | 0.038521 | 0.038521 | 0.038521 | 0.0 | 3.56 Comm | 0.026025 | 0.026025 | 0.026025 | 0.0 | 2.41 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.10 Other | | 0.1238 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560956 -389.26389 -389.26389 -324.67773 -153.67341 -103.24108 -717.1187 -389.26389 0 561000 -389.27072 -389.27072 4.3113377 3.9743516 -3.203612 12.163273 -389.27072 0 561100 -389.271 -389.271 -1.9366681 0.39436314 -4.1213526 -2.0830148 -389.271 0 561200 -389.27101 -389.27101 0.34402995 0.49034547 0.28802008 0.25372429 -389.27101 0 561300 -389.27101 -389.27101 0.19418565 0.15942673 0.28022483 0.14290538 -389.27101 0 561400 -389.27101 -389.27101 -0.015516301 -0.029744466 -0.0092718967 -0.0075325388 -389.27101 0 561500 -389.27101 -389.27101 -0.010876714 -0.010052928 -0.011051632 -0.011525582 -389.27101 0 561600 -389.27101 -389.27101 -0.005344817 -0.0058614709 -0.005702931 -0.004470049 -389.27101 0 561657 -389.27101 -389.27101 0.00013088739 0.00043601362 0.00017852696 -0.00022187843 -389.27101 0 Loop time of 0.533452 on 1 procs for 701 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263885783 -389.27101444 -389.27101444 Force two-norm initial, final = 0.923724 2.47313e-06 Force max component initial, final = 0.852398 6.09417e-07 Final line search alpha, max atom move = 1 6.09417e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42284 | 0.42284 | 0.42284 | 0.0 | 79.26 Neigh | 0.044219 | 0.044219 | 0.044219 | 0.0 | 8.29 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 3.34 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.12 Other | | 0.0478 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 128 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561657 -389.36175 -389.36175 -245.5716 -117.50204 -75.379793 -543.83295 -389.36175 0 561700 -389.36642 -389.36642 -6.078175 -11.769904 2.267955 -8.7325763 -389.36642 0 561800 -389.36656 -389.36656 -9.7462946 -14.520428 2.0238256 -16.742281 -389.36656 0 561900 -389.36657 -389.36657 -1.6837445 -0.34381758 -1.2921371 -3.4152789 -389.36657 0 562000 -389.36657 -389.36657 -2.6705334 -4.3435594 -4.3611061 0.6930652 -389.36657 0 562100 -389.36657 -389.36657 0.10325539 0.46980123 -0.0061744056 -0.15386065 -389.36657 0 562200 -389.36657 -389.36657 0.023000673 0.060595796 0.017514892 -0.0091086676 -389.36657 0 562300 -389.36657 -389.36657 0.02792258 0.0085748465 0.032215426 0.042977469 -389.36657 0 562400 -389.36657 -389.36657 0.00034292385 0.0012986268 0.0024388949 -0.0027087502 -389.36657 0 562500 -389.36657 -389.36657 1.1472001e-06 0.0004249829 -0.00015737406 -0.00026416725 -389.36657 0 562600 -389.36657 -389.36657 1.0168289e-06 1.582363e-07 4.8223176e-06 -1.9300673e-06 -389.36657 0 562641 -389.36657 -389.36657 -4.7945654e-07 -8.2753914e-06 2.1269268e-05 -1.4432246e-05 -389.36657 0 Loop time of 0.954606 on 1 procs for 984 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361747417 -389.366574159 -389.366574159 Force two-norm initial, final = 0.709727 3.30128e-08 Force max component initial, final = 0.646128 2.52605e-08 Final line search alpha, max atom move = 1 2.52605e-08 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81372 | 0.81372 | 0.81372 | 0.0 | 85.24 Neigh | 0.036465 | 0.036465 | 0.036465 | 0.0 | 3.82 Comm | 0.022561 | 0.022561 | 0.022561 | 0.0 | 2.36 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.10 Other | | 0.08077 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562641 -389.43597 -389.43597 -186.08299 -64.937876 -113.62259 -379.68851 -389.43597 0 562700 -389.43891 -389.43891 5.9216053 2.0721675 8.646631 7.0460173 -389.43891 0 562800 -389.43896 -389.43896 0.60784545 -1.9425579 2.0388181 1.7272761 -389.43896 0 562900 -389.43896 -389.43896 -1.168021 -1.2759433 -2.0109958 -0.2171239 -389.43896 0 563000 -389.43896 -389.43896 -0.078420022 0.27066924 -0.13675725 -0.36917205 -389.43896 0 563100 -389.43896 -389.43896 -0.004237809 0.00037260007 -0.015946696 0.0028606686 -389.43896 0 563200 -389.43896 -389.43896 0.0046622171 0.0072054931 0.0035808028 0.0032003553 -389.43896 0 563222 -389.43896 -389.43896 9.8208792e-05 0.00014343351 9.2297947e-05 5.8894917e-05 -389.43896 0 Loop time of 0.537955 on 1 procs for 581 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435972055 -389.438962495 -389.438962495 Force two-norm initial, final = 0.513722 5.66426e-07 Force max component initial, final = 0.450956 1.70282e-07 Final line search alpha, max atom move = 1 1.70282e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41172 | 0.41172 | 0.41172 | 0.0 | 76.53 Neigh | 0.06042 | 0.06042 | 0.06042 | 0.0 | 11.23 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 2.63 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.10 Other | | 0.05099 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563222 -389.48154 -389.48154 -100.65349 3.3154954 -118.76946 -186.50651 -389.48154 0 563300 -389.48259 -389.48259 -5.4336376 -7.1087084 -2.299036 -6.8931684 -389.48259 0 563400 -389.48259 -389.48259 0.021969548 -0.14092718 0.14400208 0.062833741 -389.48259 0 563495 -389.48259 -389.48259 -0.049631659 -0.094060137 -0.068917404 0.014082565 -389.48259 0 Loop time of 0.206531 on 1 procs for 273 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 = -389.481535603 -389.482594841 -389.482594841 Force two-norm initial, final = 0.287877 0.000146658 Force max component initial, final = 0.221451 0.00011165 Final line search alpha, max atom move = 1 0.00011165 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16822 | 0.16822 | 0.16822 | 0.0 | 81.45 Neigh | 0.012484 | 0.012484 | 0.012484 | 0.0 | 6.04 Comm | 0.0065937 | 0.0065937 | 0.0065937 | 0.0 | 3.19 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.12 Other | | 0.01893 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563495 -389.49494 -389.49494 -51.618004 27.296179 -91.750905 -90.399285 -389.49494 0 563500 -389.49496 -389.49496 35.634994 89.735687 21.221549 -4.0522542 -389.49496 0 563600 -389.495 -389.495 3.3267961 2.6307584 5.438867 1.9107628 -389.495 0 563700 -389.495 -389.495 0.14453323 0.14839848 0.18090428 0.10429694 -389.495 0 563800 -389.495 -389.495 0.07490851 0.075648461 0.058667493 0.090409576 -389.495 0 563888 -389.495 -389.495 -0.00023976842 -0.00038542707 -0.00015566488 -0.00017821332 -389.495 0 Loop time of 0.27995 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494939298 -389.494996754 -389.494996754 Force two-norm initial, final = 0.157166 1.58181e-06 Force max component initial, final = 0.108925 4.57495e-07 Final line search alpha, max atom move = 1 4.57495e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23816 | 0.23816 | 0.23816 | 0.0 | 85.07 Neigh | 0.0053976 | 0.0053976 | 0.0053976 | 0.0 | 1.93 Comm | 0.0085759 | 0.0085759 | 0.0085759 | 0.0 | 3.06 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.14 Other | | 0.02735 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563888 -389.47399 -389.47399 29.703262 79.705007 -44.946682 54.35146 -389.47399 0 563900 -389.4745 -389.4745 -5.0967393 23.439631 -24.736542 -13.993306 -389.4745 0 564000 -389.47451 -389.47451 0.58527515 0.85964246 0.36971578 0.52646722 -389.47451 0 564100 -389.47451 -389.47451 -0.040160912 -0.57263184 0.14504816 0.30710095 -389.47451 0 564200 -389.47451 -389.47451 0.065144052 0.23416057 -0.22914784 0.19041943 -389.47451 0 564300 -389.47451 -389.47451 0.04905445 -0.03820653 0.14633124 0.039038641 -389.47451 0 564400 -389.47451 -389.47451 0.0001967582 0.0023873055 -0.00073140375 -0.0010656272 -389.47451 0 564422 -389.47451 -389.47451 3.1601419e-05 1.8116111e-05 0.00073956239 -0.00066287424 -389.47451 0 Loop time of 0.756976 on 1 procs for 534 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473989776 -389.474514715 -389.474514715 Force two-norm initial, final = 0.158749 1.24639e-06 Force max component initial, final = 0.0946178 8.78022e-07 Final line search alpha, max atom move = 1 8.78022e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67175 | 0.67175 | 0.67175 | 0.0 | 88.74 Neigh | 0.0037019 | 0.0037019 | 0.0037019 | 0.0 | 0.49 Comm | 0.027656 | 0.027656 | 0.027656 | 0.0 | 3.65 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.07 Other | | 0.05326 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 564422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564422 -389.42544 -389.42544 108.08307 60.796151 25.160379 238.29267 -389.42544 0 564500 -389.42695 -389.42695 -0.3059481 -0.62967536 -0.51484971 0.22668078 -389.42695 0 564600 -389.42696 -389.42696 -0.36345292 -0.44712691 -0.388793 -0.25443886 -389.42696 0 564700 -389.42696 -389.42696 -0.22637975 -0.26684818 -0.76368825 0.35139719 -389.42696 0 564800 -389.42696 -389.42696 -0.042582654 -0.056206973 0.23000724 -0.30154823 -389.42696 0 564900 -389.42696 -389.42696 -0.002509183 -0.0024431645 -0.0046462947 -0.00043808974 -389.42696 0 565000 -389.42696 -389.42696 3.9551557e-05 1.2818983e-05 7.0971366e-06 9.8738551e-05 -389.42696 0 565098 -389.42696 -389.42696 -2.1816732e-06 1.2824607e-06 -8.1429673e-06 3.1548696e-07 -389.42696 0 Loop time of 0.472197 on 1 procs for 676 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425444495 -389.426955547 -389.426955547 Force two-norm initial, final = 0.331662 2.38138e-08 Force max component initial, final = 0.282889 9.66846e-09 Final line search alpha, max atom move = 1 9.66846e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39372 | 0.39372 | 0.39372 | 0.0 | 83.38 Neigh | 0.021116 | 0.021116 | 0.021116 | 0.0 | 4.47 Comm | 0.01445 | 0.01445 | 0.01445 | 0.0 | 3.06 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.04225 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565098 -389.3572 -389.3572 163.97434 32.426979 75.104368 384.39166 -389.3572 0 565100 -389.35735 -389.35735 -19.118344 44.216171 27.497115 -129.06832 -389.35735 0 565200 -389.35973 -389.35973 -6.0580874 -16.050879 -3.6189107 1.4955275 -389.35973 0 565300 -389.35974 -389.35974 -0.11355102 -0.099624353 -0.12184877 -0.11917993 -389.35974 0 565400 -389.35974 -389.35974 -0.16254152 -0.31132382 -0.052158232 -0.1241425 -389.35974 0 565500 -389.35974 -389.35974 0.062250817 0.079088741 0.073254771 0.034408937 -389.35974 0 565600 -389.35974 -389.35974 0.027761943 0.049126959 0.039512847 -0.0053539781 -389.35974 0 565700 -389.35974 -389.35974 0.014635603 0.014020974 0.0020598592 0.027825977 -389.35974 0 565800 -389.35974 -389.35974 0.023320004 0.025329887 0.02650067 0.018129455 -389.35974 0 565900 -389.35974 -389.35974 -0.00045243209 -0.0056802023 0.023164867 -0.018841961 -389.35974 0 566000 -389.35974 -389.35974 0.0001733675 -2.9905434e-05 0.00016259416 0.00038741379 -389.35974 0 566100 -389.35974 -389.35974 -6.1578859e-07 -8.4769014e-07 -6.799856e-08 -9.3167706e-07 -389.35974 0 566200 -389.35974 -389.35974 3.9679394e-08 3.8469058e-07 -1.4304372e-07 -1.2260868e-07 -389.35974 0 566238 -389.35974 -389.35974 -2.5188568e-09 1.1114317e-09 -1.6473186e-09 -7.0206834e-09 -389.35974 0 Loop time of 1.03252 on 1 procs for 1140 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 = -389.357198485 -389.359736075 -389.359736075 Force two-norm initial, final = 0.504888 2.62372e-11 Force max component initial, final = 0.456399 8.33515e-12 Final line search alpha, max atom move = 1 8.33515e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87716 | 0.87716 | 0.87716 | 0.0 | 84.95 Neigh | 0.02823 | 0.02823 | 0.02823 | 0.0 | 2.73 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 2.55 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.10 Other | | 0.09951 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566238 -389.27847 -389.27847 201.27315 22.447971 101.32442 480.04707 -389.27847 0 566300 -389.28175 -389.28175 -2.214019 -3.8227819 -0.84350082 -1.9757744 -389.28175 0 566400 -389.28181 -389.28181 0.043171637 -0.0048337599 0.025490723 0.10885795 -389.28181 0 566500 -389.28181 -389.28181 -0.59877983 -0.72522682 -0.60795619 -0.46315648 -389.28181 0 566600 -389.28181 -389.28181 -0.2092311 -0.18197543 -0.22267918 -0.22303869 -389.28181 0 566700 -389.28181 -389.28181 0.0083877409 0.010564501 0.0084318079 0.0061669134 -389.28181 0 566723 -389.28181 -389.28181 -0.0051604366 -0.0039499279 -0.0053041132 -0.0062272687 -389.28181 0 Loop time of 0.358197 on 1 procs for 485 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 = -389.278465088 -389.2818075 -389.2818075 Force two-norm initial, final = 0.621181 1.45394e-05 Force max component initial, final = 0.570103 7.39473e-06 Final line search alpha, max atom move = 1 7.39473e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2908 | 0.2908 | 0.2908 | 0.0 | 81.18 Neigh | 0.020674 | 0.020674 | 0.020674 | 0.0 | 5.77 Comm | 0.011864 | 0.011864 | 0.011864 | 0.0 | 3.31 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.13 Other | | 0.0343 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566723 -389.19935 -389.19935 207.31243 21.34944 105.73317 494.85469 -389.19935 0 566800 -389.2026 -389.2026 -6.780382 -6.4715032 -6.3899956 -7.4796473 -389.2026 0 566900 -389.20266 -389.20266 -0.38740296 1.3634087 -0.85861956 -1.666998 -389.20266 0 567000 -389.20266 -389.20266 -0.044946418 0.11476742 -0.22012441 -0.029482261 -389.20266 0 567100 -389.20266 -389.20266 -0.01652709 0.047191619 0.026479979 -0.12325287 -389.20266 0 567200 -389.20266 -389.20266 -0.019845819 -0.13091134 -0.12642666 0.19780054 -389.20266 0 567300 -389.20266 -389.20266 -0.10180608 -0.090075085 -0.098801849 -0.1165413 -389.20266 0 567353 -389.20266 -389.20266 0.013670736 0.017992773 -0.016105283 0.039124719 -389.20266 0 Loop time of 0.459666 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199353122 -389.202660077 -389.202660077 Force two-norm initial, final = 0.636607 5.70609e-05 Force max component initial, final = 0.587861 4.64736e-05 Final line search alpha, max atom move = 1 4.64736e-05 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36981 | 0.36981 | 0.36981 | 0.0 | 80.45 Neigh | 0.031798 | 0.031798 | 0.031798 | 0.0 | 6.92 Comm | 0.015269 | 0.015269 | 0.015269 | 0.0 | 3.32 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.12 Other | | 0.04212 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567353 -389.12699 -389.12699 198.64413 54.221664 87.381145 454.32958 -389.12699 0 567400 -389.12957 -389.12957 -14.43082 -49.46356 -30.229892 36.400993 -389.12957 0 567500 -389.12971 -389.12971 -0.89860227 -0.51174083 0.02599858 -2.2100646 -389.12971 0 567600 -389.12972 -389.12972 -0.09664208 -0.078759092 -0.12662608 -0.084541068 -389.12972 0 567700 -389.12972 -389.12972 0.022356966 -0.0076947953 0.033249191 0.041516503 -389.12972 0 567800 -389.12972 -389.12972 0.00010902306 2.0035505e-05 0.00037620934 -6.9175678e-05 -389.12972 0 567847 -389.12972 -389.12972 -6.5546039e-05 -9.8863724e-05 -4.730306e-05 -5.0471332e-05 -389.12972 0 Loop time of 0.355188 on 1 procs for 494 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.126991534 -389.129721233 -389.129721233 Force two-norm initial, final = 0.583635 1.61696e-07 Force max component initial, final = 0.539889 1.17519e-07 Final line search alpha, max atom move = 1 1.17519e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27356 | 0.27356 | 0.27356 | 0.0 | 77.02 Neigh | 0.038531 | 0.038531 | 0.038531 | 0.0 | 10.85 Comm | 0.012423 | 0.012423 | 0.012423 | 0.0 | 3.50 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.11 Other | | 0.03021 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567847 -389.06641 -389.06641 194.18405 98.604814 72.535335 411.41201 -389.06641 0 567900 -389.06856 -389.06856 33.405434 38.282264 25.698059 36.23598 -389.06856 0 568000 -389.06863 -389.06863 -2.5576532 -2.2268169 -2.809735 -2.6364075 -389.06863 0 568100 -389.06863 -389.06863 0.1393625 -0.34909246 0.55891941 0.20826054 -389.06863 0 568200 -389.06863 -389.06863 0.17474754 0.38401465 0.12756692 0.012661064 -389.06863 0 568300 -389.06863 -389.06863 -0.06219842 -0.1435306 0.030715634 -0.073780295 -389.06863 0 568400 -389.06863 -389.06863 0.0037041421 0.0043433148 0.0032646543 0.0035044572 -389.06863 0 568427 -389.06863 -389.06863 -6.0247739e-06 -1.2302741e-05 -1.3133092e-05 7.3615109e-06 -389.06863 0 Loop time of 0.553536 on 1 procs for 580 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066406522 -389.068630256 -389.068630256 Force two-norm initial, final = 0.534193 2.03309e-07 Force max component initial, final = 0.489042 5.38338e-08 Final line search alpha, max atom move = 1 5.38338e-08 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46886 | 0.46886 | 0.46886 | 0.0 | 84.70 Neigh | 0.014484 | 0.014484 | 0.014484 | 0.0 | 2.62 Comm | 0.013225 | 0.013225 | 0.013225 | 0.0 | 2.39 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.10 Other | | 0.05633 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568427 -389.01988 -389.01988 76.868574 -74.762288 12.537044 292.83097 -389.01988 0 568500 -389.02095 -389.02095 -2.2137215 -3.8076747 -0.55897211 -2.2745178 -389.02095 0 568600 -389.02097 -389.02097 -0.30673641 -0.21868452 -0.0083112053 -0.69321352 -389.02097 0 568700 -389.02097 -389.02097 -0.022028806 -0.26759487 0.14730375 0.0542047 -389.02097 0 568800 -389.02097 -389.02097 -0.18084867 -0.10436967 -0.018682633 -0.4194937 -389.02097 0 568900 -389.02097 -389.02097 -0.001531587 -0.0003798665 -0.0019762956 -0.0022385989 -389.02097 0 569000 -389.02097 -389.02097 -0.0010163103 -0.00070392415 -0.0011171804 -0.0012278265 -389.02097 0 569100 -389.02097 -389.02097 -3.9109127e-06 -4.3397408e-06 -4.0113758e-06 -3.3816215e-06 -389.02097 0 569200 -389.02097 -389.02097 1.487291e-08 9.541319e-08 -6.2914573e-08 1.2120114e-08 -389.02097 0 569300 -389.02097 -389.02097 2.1288003e-09 2.729585e-09 1.563927e-09 2.092889e-09 -389.02097 0 569391 -389.02097 -389.02097 8.2169065e-10 9.9232071e-10 3.4551931e-10 1.1272319e-09 -389.02097 0 Loop time of 0.942582 on 1 procs for 964 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019878881 -389.020965868 -389.020965868 Force two-norm initial, final = 0.375029 2.37108e-12 Force max component initial, final = 0.348202 1.34014e-12 Final line search alpha, max atom move = 1 1.34014e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73547 | 0.73547 | 0.73547 | 0.0 | 78.03 Neigh | 0.020517 | 0.020517 | 0.020517 | 0.0 | 2.18 Comm | 0.036849 | 0.036849 | 0.036849 | 0.0 | 3.91 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.09 Other | | 0.1487 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 64 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569391 -388.98405 -388.98405 99.38444 24.387824 3.7857067 269.97979 -388.98405 0 569400 -388.98458 -388.98458 -8.2138161 -16.956201 -15.804377 8.1191295 -388.98458 0 569500 -388.98491 -388.98491 -1.7133701 -3.5857248 1.1673613 -2.7217469 -388.98491 0 569600 -388.98492 -388.98492 -0.90502763 -1.204254 0.51854442 -2.0293733 -388.98492 0 569700 -388.98492 -388.98492 0.0022182097 -0.12987851 0.099462788 0.037070353 -388.98492 0 569800 -388.98492 -388.98492 0.00043365242 0.0059188331 -0.0041305576 -0.00048731816 -388.98492 0 569900 -388.98492 -388.98492 -3.6351081e-06 1.2968367e-05 2.5074059e-06 -2.6381097e-05 -388.98492 0 570000 -388.98492 -388.98492 -1.5308138e-09 -1.0398597e-08 -7.258283e-09 1.3064438e-08 -388.98492 0 570092 -388.98492 -388.98492 -1.397911e-09 -1.7165882e-09 -1.2313011e-09 -1.2458436e-09 -388.98492 0 Loop time of 0.564684 on 1 procs for 701 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984054307 -388.984916806 -388.984916806 Force two-norm initial, final = 0.334429 3.67621e-12 Force max component initial, final = 0.321083 2.0419e-12 Final line search alpha, max atom move = 1 2.0419e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4573 | 0.4573 | 0.4573 | 0.0 | 80.98 Neigh | 0.026742 | 0.026742 | 0.026742 | 0.0 | 4.74 Comm | 0.016219 | 0.016219 | 0.016219 | 0.0 | 2.87 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.11 Other | | 0.06366 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570092 -388.96274 -388.96274 167.04721 200.81729 18.684406 281.63994 -388.96274 0 570100 -388.96321 -388.96321 -35.554851 -32.53993 -49.391118 -24.733506 -388.96321 0 570200 -388.96363 -388.96363 -2.7860009 -4.0056667 -2.4119216 -1.9404144 -388.96363 0 570300 -388.96363 -388.96363 0.10197038 0.41039311 0.0057211121 -0.11020309 -388.96363 0 570400 -388.96363 -388.96363 -0.045172767 -0.14744324 -0.058031053 0.069955987 -388.96363 0 570419 -388.96363 -388.96363 0.0034175089 0.0078999761 -0.0057867308 0.0081392815 -388.96363 0 Loop time of 0.236114 on 1 procs for 327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.962740108 -388.963633855 -388.963633855 Force two-norm initial, final = 0.419491 4.44639e-05 Force max component initial, final = 0.335017 9.68211e-06 Final line search alpha, max atom move = 1 9.68211e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19179 | 0.19179 | 0.19179 | 0.0 | 81.23 Neigh | 0.014213 | 0.014213 | 0.014213 | 0.0 | 6.02 Comm | 0.0077286 | 0.0077286 | 0.0077286 | 0.0 | 3.27 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.13 Other | | 0.02201 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14355 ave 14355 max 14355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14355 Ave neighs/atom = 123.75 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570419 -388.95745 -388.95745 93.156224 70.822697 15.138857 193.50712 -388.95745 0 570500 -388.95775 -388.95775 -12.574852 27.363585 -43.948948 -21.139194 -388.95775 0 570600 -388.95776 -388.95776 0.031800948 -0.87249691 0.27449153 0.69340822 -388.95776 0 570700 -388.95776 -388.95776 -1.0990657 -0.85275959 -1.0645824 -1.379855 -388.95776 0 570800 -388.95776 -388.95776 -0.038723223 -0.035976079 -0.043417103 -0.036776486 -388.95776 0 570900 -388.95776 -388.95776 0.00057970639 0.00065472734 0.00053919134 0.0005452005 -388.95776 0 570973 -388.95776 -388.95776 -6.110576e-05 -7.0744533e-05 -5.8101275e-05 -5.4471472e-05 -388.95776 0 Loop time of 0.433092 on 1 procs for 554 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.95744909 -388.957760201 -388.957760201 Force two-norm initial, final = 0.248175 1.29223e-07 Force max component initial, final = 0.230253 8.41911e-08 Final line search alpha, max atom move = 1 8.41911e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36754 | 0.36754 | 0.36754 | 0.0 | 84.86 Neigh | 0.015312 | 0.015312 | 0.015312 | 0.0 | 3.54 Comm | 0.012473 | 0.012473 | 0.012473 | 0.0 | 2.88 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.12 Other | | 0.03717 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570973 -388.96325 -388.96325 -8.6454192 -105.53393 4.7699106 74.827763 -388.96325 0 571000 -388.96332 -388.96332 -2.2276898 1.2739212 -3.4799062 -4.4770845 -388.96332 0 571100 -388.96333 -388.96333 0.30053528 0.96530497 -0.29597581 0.23227669 -388.96333 0 571200 -388.96333 -388.96333 -0.46929659 -1.3501912 -0.067361708 0.0096631771 -388.96333 0 571300 -388.96333 -388.96333 0.16459396 -0.24350784 1.210543 -0.47325324 -388.96333 0 571400 -388.96333 -388.96333 -0.031828221 -0.059005774 0.0040009476 -0.040479837 -388.96333 0 571500 -388.96333 -388.96333 3.0110366e-05 0.00026177975 -0.00014423129 -2.7217361e-05 -388.96333 0 571600 -388.96333 -388.96333 1.2473891e-05 -9.1980477e-05 0.00017347735 -4.4075197e-05 -388.96333 0 571700 -388.96333 -388.96333 -3.4632207e-07 5.1948412e-07 -1.3437358e-06 -2.1471454e-07 -388.96333 0 571728 -388.96333 -388.96333 1.0331126e-07 -2.03091e-07 4.593748e-07 5.3649974e-08 -388.96333 0 Loop time of 0.616267 on 1 procs for 755 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 = -388.963247424 -388.963329323 -388.963329323 Force two-norm initial, final = 0.156792 1.29679e-09 Force max component initial, final = 0.125598 5.46702e-10 Final line search alpha, max atom move = 1 5.46702e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52569 | 0.52569 | 0.52569 | 0.0 | 85.30 Neigh | 0.0028794 | 0.0028794 | 0.0028794 | 0.0 | 0.47 Comm | 0.027566 | 0.027566 | 0.027566 | 0.0 | 4.47 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.10 Other | | 0.05935 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571728 -388.98307 -388.98307 -127.7579 -157.56297 -24.399715 -201.31102 -388.98307 0 571800 -388.9836 -388.9836 6.2270698 7.7842634 0.98599402 9.9109519 -388.9836 0 571900 -388.98361 -388.98361 0.52596219 0.14332291 0.41733052 1.0172331 -388.98361 0 572000 -388.98361 -388.98361 0.46919205 0.44637903 0.277125 0.68407211 -388.98361 0 572100 -388.98361 -388.98361 -0.51822201 -0.61548 -0.37412282 -0.5650632 -388.98361 0 572200 -388.98361 -388.98361 -9.6042683e-05 0.0016391069 -0.0041886996 0.0022614646 -388.98361 0 572300 -388.98361 -388.98361 -4.4121428e-05 -4.0421079e-05 -5.0314908e-05 -4.1628298e-05 -388.98361 0 572400 -388.98361 -388.98361 -3.5862628e-07 -5.4276441e-07 1.1200257e-07 -6.4511702e-07 -388.98361 0 572500 -388.98361 -388.98361 4.0348032e-07 4.2171139e-07 2.8493868e-07 5.0379088e-07 -388.98361 0 572600 -388.98361 -388.98361 5.8900806e-10 5.4151023e-10 7.3241709e-10 4.9309685e-10 -388.98361 0 572601 -388.98361 -388.98361 -1.0762345e-08 -5.3668989e-09 -8.3710942e-09 -1.8549042e-08 -388.98361 0 Loop time of 0.664469 on 1 procs for 873 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983074488 -388.983613192 -388.983613192 Force two-norm initial, final = 0.313938 2.55433e-11 Force max component initial, final = 0.239584 2.20742e-11 Final line search alpha, max atom move = 1 2.20742e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55604 | 0.55604 | 0.55604 | 0.0 | 83.68 Neigh | 0.020692 | 0.020692 | 0.020692 | 0.0 | 3.11 Comm | 0.018601 | 0.018601 | 0.018601 | 0.0 | 2.80 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.12 Other | | 0.06822 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572601 -389.01527 -389.01527 -63.422931 8.0460008 -10.015749 -188.29905 -389.01527 0 572700 -389.0158 -389.0158 2.4531845 -0.39118519 4.5986469 3.1520917 -389.0158 0 572800 -389.0158 -389.0158 0.30108191 0.63584723 -0.077140112 0.34453862 -389.0158 0 572900 -389.0158 -389.0158 -0.3984109 -0.54871551 -0.46174073 -0.18477645 -389.0158 0 573000 -389.0158 -389.0158 0.047987784 0.055120232 -0.0093662666 0.098209386 -389.0158 0 573100 -389.0158 -389.0158 0.0025821001 0.00085100352 0.0024324494 0.0044628473 -389.0158 0 573200 -389.0158 -389.0158 0.0032120733 0.0056293107 0.0030737035 0.00093320565 -389.0158 0 573300 -389.0158 -389.0158 0.00086921221 0.00023626576 0.001420261 0.00095110988 -389.0158 0 573400 -389.0158 -389.0158 2.2627786e-06 2.3326755e-06 2.4316589e-06 2.0240015e-06 -389.0158 0 573500 -389.0158 -389.0158 -5.1930221e-10 -8.3803746e-10 8.3878106e-10 -1.5586502e-09 -389.0158 0 573540 -389.0158 -389.0158 1.7221665e-09 -4.8359093e-10 1.8523869e-09 3.7977034e-09 -389.0158 0 Loop time of 0.802645 on 1 procs for 939 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015274949 -389.015802989 -389.015802989 Force two-norm initial, final = 0.237007 6.77019e-12 Force max component initial, final = 0.224056 4.51915e-12 Final line search alpha, max atom move = 1 4.51915e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66202 | 0.66202 | 0.66202 | 0.0 | 82.48 Neigh | 0.023795 | 0.023795 | 0.023795 | 0.0 | 2.96 Comm | 0.020711 | 0.020711 | 0.020711 | 0.0 | 2.58 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.12 Other | | 0.09503 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573540 -389.05629 -389.05629 -88.357506 7.4900195 -35.699639 -236.8629 -389.05629 0 573600 -389.05718 -389.05718 -0.93774909 -5.0263639 1.2432415 0.9698751 -389.05718 0 573700 -389.05719 -389.05719 -0.26559697 -0.27959759 -0.14837137 -0.36882195 -389.05719 0 573800 -389.05719 -389.05719 -0.46540821 -0.21749476 -0.8969612 -0.28176866 -389.05719 0 573900 -389.05719 -389.05719 -0.0022153324 0.010818556 -0.009076749 -0.0083878041 -389.05719 0 574000 -389.05719 -389.05719 0.00024899033 -0.002606851 0.0049892397 -0.0016354177 -389.05719 0 574056 -389.05719 -389.05719 0.00019194112 0.00029538236 5.2944345e-05 0.00022749667 -389.05719 0 Loop time of 0.447265 on 1 procs for 516 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056286959 -389.057189569 -389.057189569 Force two-norm initial, final = 0.302044 8.55205e-07 Force max component initial, final = 0.281811 3.51375e-07 Final line search alpha, max atom move = 1 3.51375e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34332 | 0.34332 | 0.34332 | 0.0 | 76.76 Neigh | 0.058219 | 0.058219 | 0.058219 | 0.0 | 13.02 Comm | 0.011284 | 0.011284 | 0.011284 | 0.0 | 2.52 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.10 Other | | 0.03389 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14327 ave 14327 max 14327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14327 Ave neighs/atom = 123.509 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574056 -389.10831 -389.10831 -179.73856 -136.12028 -76.827067 -326.26834 -389.10831 0 574100 -389.10998 -389.10998 12.147194 -3.2145925 20.863629 18.792546 -389.10998 0 574200 -389.11004 -389.11004 4.4713762 5.3009321 3.5917189 4.5214778 -389.11004 0 574300 -389.11004 -389.11004 -0.018429785 -0.023053795 -0.010473453 -0.021762107 -389.11004 0 574400 -389.11004 -389.11004 0.0038223086 0.001377898 0.0043461566 0.0057428712 -389.11004 0 574500 -389.11004 -389.11004 -3.0114971e-07 -1.3470293e-05 -1.8290002e-05 3.0856846e-05 -389.11004 0 574600 -389.11004 -389.11004 -2.5058976e-08 -1.0276889e-07 -3.3136772e-09 3.090564e-08 -389.11004 0 574605 -389.11004 -389.11004 -2.4078892e-10 1.3086445e-09 3.6270417e-09 -5.6580529e-09 -389.11004 0 Loop time of 0.3912 on 1 procs for 549 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.10830653 -389.110039542 -389.110039542 Force two-norm initial, final = 0.452197 2.87275e-11 Force max component initial, final = 0.388124 6.73041e-12 Final line search alpha, max atom move = 1 6.73041e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3209 | 0.3209 | 0.3209 | 0.0 | 82.03 Neigh | 0.019963 | 0.019963 | 0.019963 | 0.0 | 5.10 Comm | 0.012837 | 0.012837 | 0.012837 | 0.0 | 3.28 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.13 Other | | 0.03689 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574605 -389.16938 -389.16938 -174.37872 -97.041919 -80.861544 -345.2327 -389.16938 0 574700 -389.17146 -389.17146 -0.94075322 -1.4304368 -0.63639087 -0.75543198 -389.17146 0 574800 -389.17147 -389.17147 0.063770845 0.046029677 -0.017096329 0.16237919 -389.17147 0 574887 -389.17147 -389.17147 0.079975235 0.11766871 0.0048213902 0.1174356 -389.17147 0 Loop time of 0.314707 on 1 procs for 282 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.169382487 -389.171465252 -389.171465252 Force two-norm initial, final = 0.463756 0.000233944 Force max component initial, final = 0.410574 0.000139908 Final line search alpha, max atom move = 1 0.000139908 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25103 | 0.25103 | 0.25103 | 0.0 | 79.77 Neigh | 0.013783 | 0.013783 | 0.013783 | 0.0 | 4.38 Comm | 0.0066462 | 0.0066462 | 0.0066462 | 0.0 | 2.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.07 Other | | 0.04298 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574887 -389.23427 -389.23427 -254.12723 -122.65638 -94.56885 -545.15646 -389.23427 0 574900 -389.23742 -389.23742 31.976196 37.268958 31.513188 27.146442 -389.23742 0 575000 -389.23831 -389.23831 -0.73912517 0.88256112 -1.7187663 -1.3811704 -389.23831 0 575100 -389.23833 -389.23833 0.151381 1.595156 0.42861448 -1.5696275 -389.23833 0 575200 -389.23833 -389.23833 0.28458913 0.42605271 0.10553009 0.32218459 -389.23833 0 575294 -389.23833 -389.23833 -0.041501556 -0.047260798 -0.03973779 -0.037506079 -389.23833 0 Loop time of 0.30119 on 1 procs for 407 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234270938 -389.23832996 -389.23832996 Force two-norm initial, final = 0.697935 8.81963e-05 Force max component initial, final = 0.648169 5.61642e-05 Final line search alpha, max atom move = 1 5.61642e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23557 | 0.23557 | 0.23557 | 0.0 | 78.21 Neigh | 0.027682 | 0.027682 | 0.027682 | 0.0 | 9.19 Comm | 0.010367 | 0.010367 | 0.010367 | 0.0 | 3.44 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.12 Other | | 0.02714 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575294 -389.30449 -389.30449 -259.24619 -108.61355 -90.166142 -578.95889 -389.30449 0 575300 -389.30704 -389.30704 179.08951 127.35239 101.58812 308.32802 -389.30704 0 575400 -389.30854 -389.30854 -29.2456 -61.011798 -39.331659 12.606655 -389.30854 0 575500 -389.30857 -389.30857 0.037495192 0.084122707 -0.055469082 0.083831951 -389.30857 0 575600 -389.30857 -389.30857 0.14845607 0.059492768 0.15806224 0.22781321 -389.30857 0 575700 -389.30857 -389.30857 -0.0041725853 0.082775319 -0.040197822 -0.055095253 -389.30857 0 575800 -389.30857 -389.30857 -0.011886912 -0.011446672 -0.014470959 -0.0097431064 -389.30857 0 575900 -389.30857 -389.30857 -2.888497e-05 2.1186113e-05 0.00041921476 -0.00052705578 -389.30857 0 576000 -389.30857 -389.30857 1.0178472e-06 1.0084175e-06 1.0186906e-06 1.0264334e-06 -389.30857 0 576100 -389.30857 -389.30857 5.6701454e-08 1.255115e-08 1.6694439e-07 -9.3911748e-09 -389.30857 0 576200 -389.30857 -389.30857 2.6473924e-08 3.6169571e-08 1.6753348e-08 2.6498851e-08 -389.30857 0 576218 -389.30857 -389.30857 1.1859886e-09 -5.9911493e-10 7.1323456e-10 3.4438463e-09 -389.30857 0 Loop time of 0.638522 on 1 procs for 924 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30448566 -389.308572053 -389.308572053 Force two-norm initial, final = 0.733324 8.15231e-12 Force max component initial, final = 0.688041 4.09333e-12 Final line search alpha, max atom move = 1 4.09333e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52846 | 0.52846 | 0.52846 | 0.0 | 82.76 Neigh | 0.026794 | 0.026794 | 0.026794 | 0.0 | 4.20 Comm | 0.020943 | 0.020943 | 0.020943 | 0.0 | 3.28 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.12 Other | | 0.06138 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576218 -389.36846 -389.36846 -183.19045 -68.813133 -55.018727 -425.73948 -389.36846 0 576300 -389.37099 -389.37099 -1.2313997 -0.55113818 -1.9472989 -1.195762 -389.37099 0 576400 -389.37103 -389.37103 -0.10902923 -0.16010128 -0.4466986 0.27971218 -389.37103 0 576500 -389.37103 -389.37103 -0.093744912 -0.14866553 -0.060170546 -0.072398655 -389.37103 0 576600 -389.37103 -389.37103 -0.00016135815 5.1355136e-06 0.0012024378 -0.0016916478 -389.37103 0 576700 -389.37103 -389.37103 -1.4688297e-05 -3.7736087e-05 2.808327e-05 -3.4412073e-05 -389.37103 0 576800 -389.37103 -389.37103 -1.014869e-05 -1.378702e-05 -8.9305448e-06 -7.7285042e-06 -389.37103 0 576900 -389.37103 -389.37103 3.1890418e-08 4.4357635e-08 3.26472e-09 4.8048899e-08 -389.37103 0 576993 -389.37103 -389.37103 1.180887e-08 1.0723565e-08 7.3831485e-09 1.7319897e-08 -389.37103 0 Loop time of 0.6499 on 1 procs for 775 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 = -389.368458608 -389.371025553 -389.371025553 Force two-norm initial, final = 0.541308 2.76546e-11 Force max component initial, final = 0.505745 2.05772e-11 Final line search alpha, max atom move = 1 2.05772e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52383 | 0.52383 | 0.52383 | 0.0 | 80.60 Neigh | 0.028745 | 0.028745 | 0.028745 | 0.0 | 4.42 Comm | 0.017679 | 0.017679 | 0.017679 | 0.0 | 2.72 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.07886 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576993 -389.41452 -389.41452 -101.35431 -59.724278 -5.3125979 -239.02605 -389.41452 0 577000 -389.41543 -389.41543 -19.422231 -18.049115 -17.176318 -23.041258 -389.41543 0 577100 -389.41572 -389.41572 -1.2619887 -0.60847498 -1.93207 -1.245421 -389.41572 0 577200 -389.41573 -389.41573 0.44829976 0.11528982 0.80396374 0.42564572 -389.41573 0 577300 -389.41573 -389.41573 0.3315283 0.48751346 0.30601837 0.20105307 -389.41573 0 577400 -389.41573 -389.41573 -0.45392406 -0.56689713 -0.50481202 -0.29006304 -389.41573 0 577500 -389.41573 -389.41573 -0.071837411 -0.036295801 -0.080008918 -0.099207514 -389.41573 0 577600 -389.41573 -389.41573 -0.034784676 0.043152128 -0.01990467 -0.12760149 -389.41573 0 577700 -389.41573 -389.41573 -0.00048503514 -0.0012306343 -0.00012244958 -0.0001020215 -389.41573 0 577800 -389.41573 -389.41573 0.00011386456 -5.3089635e-05 8.6952916e-05 0.00030773039 -389.41573 0 577900 -389.41573 -389.41573 -0.00039628122 -0.00057574916 -0.00036016822 -0.00025292627 -389.41573 0 578000 -389.41573 -389.41573 -1.0658319e-07 -2.1823176e-07 5.3188191e-07 -6.3339972e-07 -389.41573 0 578100 -389.41573 -389.41573 3.2744071e-08 6.3524226e-08 2.8999597e-09 3.1808026e-08 -389.41573 0 578108 -389.41573 -389.41573 1.3138202e-07 1.3227822e-06 -5.726474e-07 -3.5598878e-07 -389.41573 0 Loop time of 0.94296 on 1 procs for 1115 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41451597 -389.415728367 -389.415728367 Force two-norm initial, final = 0.31597 1.76935e-09 Force max component initial, final = 0.283865 1.57061e-09 Final line search alpha, max atom move = 1 1.57061e-09 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81588 | 0.81588 | 0.81588 | 0.0 | 86.52 Neigh | 0.016292 | 0.016292 | 0.016292 | 0.0 | 1.73 Comm | 0.023757 | 0.023757 | 0.023757 | 0.0 | 2.52 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.11 Other | | 0.08578 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578108 -389.43506 -389.43506 -12.872534 -36.43767 54.583743 -56.763675 -389.43506 0 578200 -389.43534 -389.43534 -0.097603012 -0.29047756 0.046852486 -0.049183962 -389.43534 0 578300 -389.43535 -389.43535 -0.19728945 -0.41810029 0.3040764 -0.47784444 -389.43535 0 578400 -389.43535 -389.43535 -0.022317823 -0.041571203 -0.016457061 -0.0089252044 -389.43535 0 578500 -389.43535 -389.43535 3.5555626e-06 -0.00067718274 0.00052998669 0.00015786275 -389.43535 0 578600 -389.43535 -389.43535 -1.8366288e-09 -2.6795783e-09 -6.2673581e-09 3.4370499e-09 -389.43535 0 578695 -389.43535 -389.43535 2.4885316e-08 5.2078498e-08 1.7935244e-08 4.6422054e-09 -389.43535 0 Loop time of 0.405748 on 1 procs for 587 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 = -389.43506282 -389.435346256 -389.435346256 Force two-norm initial, final = 0.118435 6.76195e-11 Force max component initial, final = 0.0674012 6.18349e-11 Final line search alpha, max atom move = 1 6.18349e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34657 | 0.34657 | 0.34657 | 0.0 | 85.42 Neigh | 0.0058906 | 0.0058906 | 0.0058906 | 0.0 | 1.45 Comm | 0.012489 | 0.012489 | 0.012489 | 0.0 | 3.08 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.13 Other | | 0.04018 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578695 -389.42912 -389.42912 55.057886 51.938888 106.1629 7.0718717 -389.42912 0 578700 -389.42925 -389.42925 -7.9190331 -14.372053 64.308651 -73.693697 -389.42925 0 578800 -389.42927 -389.42927 0.0025410512 0.01397154 -0.01429796 0.0079495737 -389.42927 0 578900 -389.42927 -389.42927 4.0616888e-06 6.7237813e-05 0.00017720674 -0.00023225949 -389.42927 0 579000 -389.42927 -389.42927 1.3586136e-05 1.7367701e-05 1.0076893e-05 1.3313814e-05 -389.42927 0 579100 -389.42927 -389.42927 -1.5377369e-10 -7.3780195e-09 1.5843837e-09 5.3323147e-09 -389.42927 0 579200 -389.42927 -389.42927 -9.9154397e-10 2.5051208e-09 -3.5337688e-09 -1.945984e-09 -389.42927 0 579216 -389.42927 -389.42927 -3.0458265e-10 -1.7331893e-09 -3.42608e-10 1.1620493e-09 -389.42927 0 Loop time of 0.351544 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429118518 -389.429267501 -389.429267501 Force two-norm initial, final = 0.148956 3.99502e-12 Force max component initial, final = 0.126049 2.05799e-12 Final line search alpha, max atom move = 1 2.05799e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30073 | 0.30073 | 0.30073 | 0.0 | 85.55 Neigh | 0.0046463 | 0.0046463 | 0.0046463 | 0.0 | 1.32 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 3.09 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.13 Other | | 0.03474 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579216 -389.39165 -389.39165 107.98318 62.930386 87.850538 173.16862 -389.39165 0 579300 -389.39291 -389.39291 -3.5741479 -2.3079139 -7.1465172 -1.2680127 -389.39291 0 579400 -389.39291 -389.39291 0.88895494 1.1119419 1.2772724 0.27765052 -389.39291 0 579500 -389.39291 -389.39291 0.87492734 1.7509132 0.38426019 0.48960866 -389.39291 0 579600 -389.39291 -389.39291 -0.57685051 -1.6113638 -0.046283689 -0.072904054 -389.39291 0 579670 -389.39291 -389.39291 -0.00052664093 0.00077225868 -0.0036518263 0.0012996448 -389.39291 0 Loop time of 0.323951 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391654292 -389.392911338 -389.392911338 Force two-norm initial, final = 0.282414 1.42136e-05 Force max component initial, final = 0.205621 4.33629e-06 Final line search alpha, max atom move = 1 4.33629e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26238 | 0.26238 | 0.26238 | 0.0 | 80.99 Neigh | 0.020211 | 0.020211 | 0.020211 | 0.0 | 6.24 Comm | 0.010639 | 0.010639 | 0.010639 | 0.0 | 3.28 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.13 Other | | 0.03023 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579670 -389.32316 -389.32316 232.84976 154.90905 105.52041 438.11981 -389.32316 0 579700 -389.32641 -389.32641 1.7415056 -19.991462 55.822055 -30.606077 -389.32641 0 579800 -389.32655 -389.32655 2.1599719 3.8811438 1.1314293 1.4673425 -389.32655 0 579900 -389.32655 -389.32655 -0.095036686 0.084681743 -0.15733347 -0.21245834 -389.32655 0 580000 -389.32655 -389.32655 -0.25574648 -0.20531924 -0.35067819 -0.21124202 -389.32655 0 580100 -389.32655 -389.32655 -0.03512922 -0.14894546 -0.030679339 0.074237137 -389.32655 0 580200 -389.32655 -389.32655 2.9773658e-05 1.897336e-05 -0.0011505387 0.0012208863 -389.32655 0 580300 -389.32655 -389.32655 4.1525255e-07 4.1722849e-06 -6.7739485e-06 3.8474212e-06 -389.32655 0 580400 -389.32655 -389.32655 3.5245035e-08 4.1956195e-08 2.2918767e-08 4.0860144e-08 -389.32655 0 580500 -389.32655 -389.32655 1.5236322e-07 1.3145784e-07 1.5985427e-07 1.6577753e-07 -389.32655 0 580528 -389.32655 -389.32655 -5.6532343e-09 -5.549505e-09 -7.6376339e-09 -3.772564e-09 -389.32655 0 Loop time of 0.717299 on 1 procs for 858 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323162546 -389.326552604 -389.326552604 Force two-norm initial, final = 0.611522 1.40037e-11 Force max component initial, final = 0.520292 9.07207e-12 Final line search alpha, max atom move = 1 9.07207e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60962 | 0.60962 | 0.60962 | 0.0 | 84.99 Neigh | 0.015687 | 0.015687 | 0.015687 | 0.0 | 2.19 Comm | 0.01858 | 0.01858 | 0.01858 | 0.0 | 2.59 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.11 Other | | 0.07251 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580528 -389.23062 -389.23062 283.47443 169.12455 74.413984 606.88477 -389.23062 0 580600 -389.23586 -389.23586 48.605568 67.527521 33.419702 44.869479 -389.23586 0 580700 -389.23591 -389.23591 1.0848198 1.702653 0.84461389 0.70719255 -389.23591 0 580800 -389.23591 -389.23591 0.040438119 0.078730023 0.020219108 0.022365225 -389.23591 0 580900 -389.23591 -389.23591 0.0019933615 0.0048763752 -0.00070426605 0.0018079754 -389.23591 0 580917 -389.23591 -389.23591 0.0036526975 0.0020510922 0.004552992 0.0043540082 -389.23591 0 Loop time of 0.326097 on 1 procs for 389 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230620385 -389.235913078 -389.235913078 Force two-norm initial, final = 0.805082 7.92566e-06 Force max component initial, final = 0.720896 5.41021e-06 Final line search alpha, max atom move = 1 5.41021e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23422 | 0.23422 | 0.23422 | 0.0 | 71.83 Neigh | 0.026048 | 0.026048 | 0.026048 | 0.0 | 7.99 Comm | 0.025207 | 0.025207 | 0.025207 | 0.0 | 7.73 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.09 Other | | 0.04024 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580917 -389.12321 -389.12321 294.08463 106.43032 65.499446 710.32412 -389.12321 0 581000 -389.1299 -389.1299 -8.2516158 19.951864 -10.791615 -33.915097 -389.1299 0 581100 -389.13001 -389.13001 -0.5245378 1.6216609 1.0562897 -4.2515639 -389.13001 0 581200 -389.13001 -389.13001 0.077554958 -0.091301806 -0.19879888 0.52276556 -389.13001 0 581300 -389.13001 -389.13001 -0.38273474 -0.54371191 -0.30061221 -0.30388009 -389.13001 0 581400 -389.13001 -389.13001 0.33297408 0.49913631 0.089247401 0.41053852 -389.13001 0 581500 -389.13001 -389.13001 0.0059891751 0.016684139 0.0022456572 -0.00096227053 -389.13001 0 581600 -389.13001 -389.13001 0.028971848 0.0075422565 0.13120911 -0.05183582 -389.13001 0 581700 -389.13001 -389.13001 -0.0018625094 -0.023005758 0.006318505 0.011099725 -389.13001 0 581800 -389.13001 -389.13001 6.7786605e-05 0.00023382726 -0.00015647269 0.00012600525 -389.13001 0 581900 -389.13001 -389.13001 6.991389e-07 5.6867286e-07 7.7719283e-07 7.51551e-07 -389.13001 0 581926 -389.13001 -389.13001 1.3640784e-08 1.4178688e-08 4.730501e-09 2.2013164e-08 -389.13001 0 Loop time of 0.825091 on 1 procs for 1009 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12320928 -389.130013592 -389.130013592 Force two-norm initial, final = 0.909984 2.61384e-10 Force max component initial, final = 0.844048 6.20252e-11 Final line search alpha, max atom move = 1 6.20252e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68046 | 0.68046 | 0.68046 | 0.0 | 82.47 Neigh | 0.032175 | 0.032175 | 0.032175 | 0.0 | 3.90 Comm | 0.024682 | 0.024682 | 0.024682 | 0.0 | 2.99 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.12 Other | | 0.0866 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581926 -389.01367 -389.01367 274.6186 68.274553 22.46462 733.11664 -389.01367 0 582000 -389.02063 -389.02063 11.263442 9.3239965 7.9123602 16.55397 -389.02063 0 582100 -389.02073 -389.02073 0.3327096 -0.34457541 -1.4153918 2.758096 -389.02073 0 582200 -389.02073 -389.02073 -0.10560461 -0.20215599 -0.18174061 0.067082768 -389.02073 0 582300 -389.02073 -389.02073 0.0087876101 -0.024385907 0.022059627 0.028689111 -389.02073 0 582400 -389.02073 -389.02073 4.9893178e-06 4.7984462e-06 -4.131592e-06 1.4301099e-05 -389.02073 0 582483 -389.02073 -389.02073 8.8979636e-08 4.5851687e-07 8.8990301e-07 -1.081481e-06 -389.02073 0 Loop time of 0.424453 on 1 procs for 557 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01366659 -389.020734754 -389.020734754 Force two-norm initial, final = 0.924311 1.03539e-08 Force max component initial, final = 0.871502 2.9252e-09 Final line search alpha, max atom move = 1 2.9252e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33586 | 0.33586 | 0.33586 | 0.0 | 79.13 Neigh | 0.035866 | 0.035866 | 0.035866 | 0.0 | 8.45 Comm | 0.014307 | 0.014307 | 0.014307 | 0.0 | 3.37 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.12 Other | | 0.03782 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 107 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582483 -388.97353 -388.97353 227.3312 71.292517 180.64763 430.05346 -388.97353 0 582500 -388.97529 -388.97529 -52.595429 -24.648467 12.984742 -146.12256 -388.97529 0 582600 -388.97577 -388.97577 -1.6485899 -3.469474 -3.7192355 2.2429398 -388.97577 0 582700 -388.97579 -388.97579 0.29901979 0.48440452 1.6968645 -1.2842097 -388.97579 0 582800 -388.97579 -388.97579 -0.57588963 -0.66716312 -0.94680915 -0.11369661 -388.97579 0 582900 -388.97579 -388.97579 0.35363082 0.16264947 0.46509254 0.43315045 -388.97579 0 583000 -388.97579 -388.97579 0.077145019 0.14818476 0.0056264719 0.077623823 -388.97579 0 583008 -388.97579 -388.97579 -0.00034084808 -0.0010757311 0.00057716668 -0.00052397981 -388.97579 0 Loop time of 0.566065 on 1 procs for 525 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 = -388.973534282 -388.975788713 -388.975788713 Force two-norm initial, final = 0.578644 1.16999e-05 Force max component initial, final = 0.511476 2.7079e-06 Final line search alpha, max atom move = 1 2.7079e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4777 | 0.4777 | 0.4777 | 0.0 | 84.39 Neigh | 0.038015 | 0.038015 | 0.038015 | 0.0 | 6.72 Comm | 0.013863 | 0.013863 | 0.013863 | 0.0 | 2.45 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.09 Other | | 0.03588 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 112 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583008 -388.86729 -388.86729 376.33925 243.46188 65.675531 819.88035 -388.86729 0 583100 -388.87755 -388.87755 4.7567205 3.0221808 3.8464631 7.4015176 -388.87755 0 583200 -388.87771 -388.87771 2.9421266 4.4563074 4.3282101 0.041862314 -388.87771 0 583300 -388.87771 -388.87771 0.95250075 2.2762821 0.15148522 0.42973492 -388.87771 0 583400 -388.87771 -388.87771 0.68213612 -1.8761095 -0.99860634 4.9211242 -388.87771 0 583500 -388.87771 -388.87771 0.21675998 0.31501026 0.085606573 0.24966311 -388.87771 0 583600 -388.87771 -388.87771 0.0039835439 0.013707549 -0.026043499 0.024286581 -388.87771 0 583637 -388.87771 -388.87771 -0.021714149 -0.01151864 -0.035824645 -0.017799161 -388.87771 0 Loop time of 0.778784 on 1 procs for 629 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.867288853 -388.877710544 -388.877710544 Force two-norm initial, final = 1.06302 5.73054e-05 Force max component initial, final = 0.975521 4.26727e-05 Final line search alpha, max atom move = 1 4.26727e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59968 | 0.59968 | 0.59968 | 0.0 | 77.00 Neigh | 0.10631 | 0.10631 | 0.10631 | 0.0 | 13.65 Comm | 0.023181 | 0.023181 | 0.023181 | 0.0 | 2.98 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.08 Other | | 0.04884 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 119 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583637 -388.79343 -388.79343 282.64129 208.22912 29.391322 610.30343 -388.79343 0 583700 -388.79968 -388.79968 20.530785 22.23909 19.737061 19.616203 -388.79968 0 583800 -388.79982 -388.79982 -12.411374 -13.451915 -13.717725 -10.064482 -388.79982 0 583900 -388.79982 -388.79982 -0.28723066 -0.26315261 -1.0077881 0.4092487 -388.79982 0 584000 -388.79982 -388.79982 -0.0018654128 0.004144998 -0.0041250744 -0.005616162 -388.79982 0 584100 -388.79982 -388.79982 -0.0005124962 0.002479609 -0.0019113567 -0.0021057409 -388.79982 0 584165 -388.79982 -388.79982 0.0002196213 0.00033301895 0.0001772548 0.00014859014 -388.79982 0 Loop time of 0.404013 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.793432076 -388.799823402 -388.799823402 Force two-norm initial, final = 0.80536 5.65491e-07 Force max component initial, final = 0.726877 3.96846e-07 Final line search alpha, max atom move = 1 3.96846e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33036 | 0.33036 | 0.33036 | 0.0 | 81.77 Neigh | 0.020357 | 0.020357 | 0.020357 | 0.0 | 5.04 Comm | 0.013112 | 0.013112 | 0.013112 | 0.0 | 3.25 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.13 Other | | 0.03957 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584165 -388.73104 -388.73104 233.81335 166.91491 31.275058 503.25007 -388.73104 0 584200 -388.7357 -388.7357 -78.435025 -81.453791 -55.59988 -98.251405 -388.7357 0 584300 -388.73623 -388.73623 -9.9204547 -8.8672736 -12.227644 -8.6664461 -388.73623 0 584400 -388.73624 -388.73624 -0.31973919 -0.81049312 0.21736227 -0.36608671 -388.73624 0 584500 -388.73624 -388.73624 -0.57428277 -0.24948802 -1.0851591 -0.38820117 -388.73624 0 584600 -388.73624 -388.73624 0.2808898 -0.20587821 0.44710847 0.60143914 -388.73624 0 584700 -388.73624 -388.73624 0.033751417 0.057040494 0.03842495 0.0057888083 -388.73624 0 584800 -388.73624 -388.73624 0.021531327 0.048690707 -0.0070455276 0.022948801 -388.73624 0 584900 -388.73624 -388.73624 0.00036147544 -2.3180487e-06 0.00023465156 0.0008520928 -388.73624 0 585000 -388.73624 -388.73624 3.2357932e-05 7.722471e-05 4.408769e-05 -2.4238605e-05 -388.73624 0 585100 -388.73624 -388.73624 -4.6898765e-06 -4.99147e-06 -4.5485845e-06 -4.529575e-06 -388.73624 0 585200 -388.73624 -388.73624 -2.8318527e-07 -4.6254052e-07 -3.8441026e-07 -2.605021e-09 -388.73624 0 585300 -388.73624 -388.73624 -2.1420208e-08 -1.2629114e-08 -2.9429303e-08 -2.2202208e-08 -388.73624 0 585357 -388.73624 -388.73624 -8.273714e-09 -7.6109079e-09 -9.6977319e-09 -7.5125022e-09 -388.73624 0 Loop time of 1.05395 on 1 procs for 1192 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.73104111 -388.736236996 -388.736236996 Force two-norm initial, final = 0.664302 1.72568e-11 Force max component initial, final = 0.599747 1.15657e-11 Final line search alpha, max atom move = 1 1.15657e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90088 | 0.90088 | 0.90088 | 0.0 | 85.48 Neigh | 0.025209 | 0.025209 | 0.025209 | 0.0 | 2.39 Comm | 0.027592 | 0.027592 | 0.027592 | 0.0 | 2.62 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.11 Other | | 0.09887 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585357 -388.68358 -388.68358 205.27184 181.76377 33.508728 400.54304 -388.68358 0 585400 -388.68731 -388.68731 -7.9239364 -3.700514 -0.39238134 -19.678914 -388.68731 0 585500 -388.68793 -388.68793 -1.4251791 -1.9024839 -3.7916422 1.4185889 -388.68793 0 585600 -388.68794 -388.68794 0.20633798 0.087072918 1.6443968 -1.1124558 -388.68794 0 585700 -388.68794 -388.68794 -0.10194903 -0.067195398 -0.081885393 -0.15676629 -388.68794 0 585800 -388.68794 -388.68794 0.0001064664 0.00025993779 0.00041723548 -0.00035777408 -388.68794 0 585900 -388.68794 -388.68794 4.3259087e-08 -2.8266414e-08 -3.926092e-08 1.9730459e-07 -388.68794 0 585990 -388.68794 -388.68794 7.8238047e-09 -2.6519937e-08 1.0213731e-08 3.9777619e-08 -388.68794 0 Loop time of 0.538164 on 1 procs for 633 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.683577129 -388.687941978 -388.687941978 Force two-norm initial, final = 0.551419 6.59612e-11 Force max component initial, final = 0.477626 4.74272e-11 Final line search alpha, max atom move = 1 4.74272e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40173 | 0.40173 | 0.40173 | 0.0 | 74.65 Neigh | 0.076262 | 0.076262 | 0.076262 | 0.0 | 14.17 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 3.09 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.11 Other | | 0.04287 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585990 -388.65267 -388.65267 200.86634 279.68117 25.885485 297.03236 -388.65267 0 586000 -388.65481 -388.65481 -13.165305 -11.961363 -11.595532 -15.939021 -388.65481 0 586100 -388.65616 -388.65616 57.341993 -8.4456859 107.84319 72.628476 -388.65616 0 586200 -388.65624 -388.65624 0.31901546 1.1813493 -0.81843996 0.59413702 -388.65624 0 586300 -388.65625 -388.65625 0.0018455364 0.059835095 -0.024612539 -0.029685946 -388.65625 0 586400 -388.65625 -388.65625 0.00060864966 0.0057776635 0.0017876198 -0.0057393343 -388.65625 0 586500 -388.65625 -388.65625 0.00018601221 -0.00074901433 0.00030280282 0.0010042481 -388.65625 0 586600 -388.65625 -388.65625 -0.0012747893 -0.0011947896 -0.00068041532 -0.0019491631 -388.65625 0 586700 -388.65625 -388.65625 -7.5608808e-05 -8.0991311e-05 -7.1668948e-05 -7.4166166e-05 -388.65625 0 586800 -388.65625 -388.65625 2.7174805e-06 2.0509175e-06 3.1860935e-06 2.9154305e-06 -388.65625 0 586900 -388.65625 -388.65625 2.3407485e-09 1.8455127e-09 1.0459795e-08 -5.283062e-09 -388.65625 0 586949 -388.65625 -388.65625 -6.3853528e-09 -5.9783623e-09 -4.3155578e-09 -8.8621384e-09 -388.65625 0 Loop time of 0.915775 on 1 procs for 959 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652668141 -388.656245871 -388.656245871 Force two-norm initial, final = 0.504339 1.40659e-11 Force max component initial, final = 0.354416 1.05738e-11 Final line search alpha, max atom move = 1 1.05738e-11 Iterations, force evaluations = 959 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78753 | 0.78753 | 0.78753 | 0.0 | 86.00 Neigh | 0.032809 | 0.032809 | 0.032809 | 0.0 | 3.58 Comm | 0.021603 | 0.021603 | 0.021603 | 0.0 | 2.36 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.09 Other | | 0.07283 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586949 -388.63905 -388.63905 231.16707 391.10644 25.362522 277.03223 -388.63905 0 587000 -388.64151 -388.64151 -213.27705 -109.42273 -307.53355 -222.87488 -388.64151 0 587100 -388.6418 -388.6418 0.37145197 0.46845137 0.17350546 0.47239909 -388.6418 0 587200 -388.64182 -388.64182 0.4519555 0.90566574 1.0496454 -0.59944463 -388.64182 0 587300 -388.64182 -388.64182 0.19511763 0.30339875 0.24112275 0.040831382 -388.64182 0 587400 -388.64182 -388.64182 0.17663573 0.085803688 0.31518426 0.12891923 -388.64182 0 587500 -388.64182 -388.64182 0.0090033903 0.029220973 -0.015373859 0.013163057 -388.64182 0 587600 -388.64182 -388.64182 0.11580863 0.12156298 0.12365659 0.10220633 -388.64182 0 587700 -388.64182 -388.64182 -0.29165519 -0.57293509 -0.28166446 -0.020366034 -388.64182 0 587800 -388.64182 -388.64182 -0.0014015263 0.017356296 -0.0061355045 -0.01542537 -388.64182 0 587900 -388.64182 -388.64182 -7.6225138e-06 -4.7486892e-05 6.6225688e-05 -4.1606338e-05 -388.64182 0 588000 -388.64182 -388.64182 -1.3259544e-05 -3.2592657e-05 -1.3833803e-05 6.6478282e-06 -388.64182 0 588100 -388.64182 -388.64182 1.3064637e-08 -2.290625e-07 -1.9038391e-07 4.5864032e-07 -388.64182 0 588108 -388.64182 -388.64182 -1.9826009e-08 -3.574986e-09 9.663421e-08 -1.5253725e-07 -388.64182 0 Loop time of 1.39901 on 1 procs for 1159 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639050769 -388.641816181 -388.641816181 Force two-norm initial, final = 0.582271 2.34678e-10 Force max component initial, final = 0.46697 1.82138e-10 Final line search alpha, max atom move = 1 1.82138e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0797 | 1.0797 | 1.0797 | 0.0 | 77.17 Neigh | 0.061035 | 0.061035 | 0.061035 | 0.0 | 4.36 Comm | 0.027906 | 0.027906 | 0.027906 | 0.0 | 1.99 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.08 Other | | 0.2291 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588108 -388.6366 -388.6366 103.80136 70.512773 16.920737 223.97056 -388.6366 0 588200 -388.63734 -388.63734 -0.57817992 -1.2478115 -0.24103117 -0.24569713 -388.63734 0 588300 -388.63736 -388.63736 0.028115233 -0.033593495 0.10412527 0.013813922 -388.63736 0 588400 -388.63736 -388.63736 0.09154429 -0.29794339 0.30350044 0.26907582 -388.63736 0 588500 -388.63736 -388.63736 0.0025599624 -0.037775751 0.0047688717 0.040686766 -388.63736 0 588600 -388.63736 -388.63736 -3.3641303e-05 -9.927536e-05 0.00021620657 -0.00021785512 -388.63736 0 588629 -388.63736 -388.63736 7.9499565e-06 0.00034651348 -0.000598614 0.00027595039 -388.63736 0 Loop time of 0.365654 on 1 procs for 521 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636597035 -388.63736379 -388.63736379 Force two-norm initial, final = 0.285088 9.12628e-07 Force max component initial, final = 0.267572 7.15431e-07 Final line search alpha, max atom move = 1 7.15431e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2953 | 0.2953 | 0.2953 | 0.0 | 80.76 Neigh | 0.022696 | 0.022696 | 0.022696 | 0.0 | 6.21 Comm | 0.012548 | 0.012548 | 0.012548 | 0.0 | 3.43 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.12 Other | | 0.03457 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588629 -388.63739 -388.63739 36.085881 -0.49010344 -5.3955057 114.14325 -388.63739 0 588700 -388.63749 -388.63749 -3.2152314 -2.8970882 -2.4569824 -4.2916236 -388.63749 0 588800 -388.6375 -388.6375 0.055920593 0.20711436 0.15862372 -0.1979763 -388.6375 0 588900 -388.6375 -388.6375 0.048909751 0.049371623 0.045129052 0.052228577 -388.6375 0 589000 -388.6375 -388.6375 0.0011701325 0.0030542396 -6.2599638e-05 0.00051875754 -388.6375 0 589100 -388.6375 -388.6375 4.6391508e-05 4.9243085e-05 4.740652e-05 4.2524918e-05 -388.6375 0 589200 -388.6375 -388.6375 -1.058319e-07 -1.4725139e-07 -8.4876106e-08 -8.5368194e-08 -388.6375 0 589281 -388.6375 -388.6375 4.1080119e-09 -2.0146417e-09 1.2050641e-09 1.3133613e-08 -388.6375 0 Loop time of 0.895343 on 1 procs for 652 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.637388452 -388.637496288 -388.637496288 Force two-norm initial, final = 0.137105 1.74966e-11 Force max component initial, final = 0.136403 1.56935e-11 Final line search alpha, max atom move = 1 1.56935e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74026 | 0.74026 | 0.74026 | 0.0 | 82.68 Neigh | 0.037953 | 0.037953 | 0.037953 | 0.0 | 4.24 Comm | 0.034865 | 0.034865 | 0.034865 | 0.0 | 3.89 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.07 Other | | 0.08153 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589281 -388.64136 -388.64136 -22.373755 -64.907459 -19.298059 17.084252 -388.64136 0 589300 -388.64152 -388.64152 -28.889031 -41.666856 -10.333788 -34.66645 -388.64152 0 589400 -388.64158 -388.64158 7.4898998 4.0388073 18.130608 0.30028407 -388.64158 0 589500 -388.64159 -388.64159 0.35777698 0.29394678 0.3901167 0.38926747 -388.64159 0 589600 -388.64159 -388.64159 0.75131004 1.0744506 0.69125611 0.48822345 -388.64159 0 589700 -388.64159 -388.64159 0.023761759 0.011430522 0.028379836 0.031474918 -388.64159 0 589800 -388.64159 -388.64159 7.0322831e-06 -0.00017667919 0.00010048224 9.7293792e-05 -388.64159 0 589900 -388.64159 -388.64159 -1.3320114e-06 4.3286132e-05 -2.321227e-05 -2.4069896e-05 -388.64159 0 589951 -388.64159 -388.64159 2.8586228e-07 9.0931143e-07 -5.5335504e-07 5.0163045e-07 -388.64159 0 Loop time of 0.571381 on 1 procs for 670 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.641361626 -388.641589305 -388.641589305 Force two-norm initial, final = 0.0921442 1.51305e-08 Force max component initial, final = 0.0775744 2.87037e-09 Final line search alpha, max atom move = 1 2.87037e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47744 | 0.47744 | 0.47744 | 0.0 | 83.56 Neigh | 0.03178 | 0.03178 | 0.03178 | 0.0 | 5.56 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 2.72 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.14 Other | | 0.0457 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14208 Ave neighs/atom = 122.483 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589951 -388.65556 -388.65556 -212.20152 -363.47244 -33.531933 -239.60019 -388.65556 0 590000 -388.65943 -388.65943 31.414142 55.829176 17.317337 21.095914 -388.65943 0 590100 -388.66101 -388.66101 -1.625744 -30.15388 4.5798806 20.696768 -388.66101 0 590200 -388.66109 -388.66109 0.16673725 -1.5753496 -0.51000088 2.5855622 -388.66109 0 590300 -388.66109 -388.66109 1.6570722 3.2045064 1.1950596 0.57165061 -388.66109 0 590400 -388.66109 -388.66109 0.004945205 -0.017936666 0.022429407 0.010342873 -388.66109 0 590500 -388.66109 -388.66109 8.9773571e-05 0.00020784426 7.8538912e-05 -1.7062463e-05 -388.66109 0 590600 -388.66109 -388.66109 8.366841e-06 -9.7306145e-06 2.5832727e-05 8.9984101e-06 -388.66109 0 590700 -388.66109 -388.66109 -6.8542723e-08 -1.2226235e-08 -4.4693185e-08 -1.4870875e-07 -388.66109 0 590708 -388.66109 -388.66109 -6.4771428e-07 -9.2100877e-09 -1.8958788e-06 -3.8053918e-08 -388.66109 0 Loop time of 0.998944 on 1 procs for 757 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655561071 -388.661092667 -388.661092667 Force two-norm initial, final = 0.53176 2.35424e-09 Force max component initial, final = 0.434284 2.26171e-09 Final line search alpha, max atom move = 1 2.26171e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8451 | 0.8451 | 0.8451 | 0.0 | 84.60 Neigh | 0.04158 | 0.04158 | 0.04158 | 0.0 | 4.16 Comm | 0.017875 | 0.017875 | 0.017875 | 0.0 | 1.79 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.07 Other | | 0.0935 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590708 -388.69594 -388.69594 -185.51926 -225.32748 -38.052735 -293.17757 -388.69594 0 590800 -388.70021 -388.70021 -33.528723 -18.550736 -60.01313 -22.022305 -388.70021 0 590900 -388.70027 -388.70027 -0.67082043 -1.029544 -0.94188266 -0.041034591 -388.70027 0 591000 -388.70027 -388.70027 -0.6032302 -0.50170034 -0.43104038 -0.87694988 -388.70027 0 591100 -388.70028 -388.70028 -0.025913617 -0.084113705 -0.03413889 0.040511744 -388.70028 0 591200 -388.70028 -388.70028 0.10781846 0.1110513 0.12493767 0.087466403 -388.70028 0 591300 -388.70028 -388.70028 0.0055286106 0.0072236651 0.0046621158 0.0047000509 -388.70028 0 591400 -388.70028 -388.70028 0.00047703202 0.00021452939 0.00034625739 0.00087030928 -388.70028 0 591420 -388.70028 -388.70028 8.3627462e-07 -0.00013607054 0.00010314613 3.5433233e-05 -388.70028 0 Loop time of 0.623775 on 1 procs for 712 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.695939825 -388.700275212 -388.700275212 Force two-norm initial, final = 0.4619 2.09033e-07 Force max component initial, final = 0.34989 1.62293e-07 Final line search alpha, max atom move = 1 1.62293e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49812 | 0.49812 | 0.49812 | 0.0 | 79.86 Neigh | 0.04406 | 0.04406 | 0.04406 | 0.0 | 7.06 Comm | 0.028059 | 0.028059 | 0.028059 | 0.0 | 4.50 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.12 Other | | 0.05263 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591420 -388.75187 -388.75187 -179.58381 -141.96061 -41.699668 -355.09116 -388.75187 0 591500 -388.75608 -388.75608 -9.2569791 -18.196635 -0.22978603 -9.344516 -388.75608 0 591600 -388.75621 -388.75621 3.0127872 1.9893507 1.2723205 5.7766904 -388.75621 0 591700 -388.75622 -388.75622 0.46508926 1.4997061 0.95111584 -1.0555541 -388.75622 0 591800 -388.75622 -388.75622 -0.26909129 -0.15222945 0.070277117 -0.72532154 -388.75622 0 591900 -388.75622 -388.75622 0.033221026 0.059435677 0.027293009 0.012934392 -388.75622 0 592000 -388.75622 -388.75622 0.0019070489 0.00072239933 0.00054275309 0.0044559943 -388.75622 0 592100 -388.75622 -388.75622 0.0021428231 0.0017100869 0.0015643893 0.0031539931 -388.75622 0 592200 -388.75622 -388.75622 0.0002015742 0.00020371174 0.00020751373 0.00019349714 -388.75622 0 592300 -388.75622 -388.75622 1.1500806e-06 7.7309642e-07 1.6292364e-06 1.0479091e-06 -388.75622 0 592400 -388.75622 -388.75622 1.5302017e-08 1.1211144e-08 1.7419909e-08 1.7274999e-08 -388.75622 0 592493 -388.75622 -388.75622 -6.9219825e-09 -2.767872e-09 -1.9191056e-08 1.1929805e-09 -388.75622 0 Loop time of 0.938612 on 1 procs for 1073 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.75187124 -388.756217147 -388.756217147 Force two-norm initial, final = 0.484985 2.39632e-11 Force max component initial, final = 0.423482 2.28716e-11 Final line search alpha, max atom move = 1 2.28716e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80034 | 0.80034 | 0.80034 | 0.0 | 85.27 Neigh | 0.023329 | 0.023329 | 0.023329 | 0.0 | 2.49 Comm | 0.025434 | 0.025434 | 0.025434 | 0.0 | 2.71 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.12 Other | | 0.08823 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592493 -388.82209 -388.82209 -197.46675 -132.59657 -35.221682 -424.582 -388.82209 0 592500 -388.82507 -388.82507 -34.000774 -33.673396 -39.689568 -28.639357 -388.82507 0 592600 -388.82699 -388.82699 -4.6817491 -3.7904903 -6.4820256 -3.7727315 -388.82699 0 592700 -388.82702 -388.82702 -1.0426394 -0.82385595 -0.74890755 -1.5551546 -388.82702 0 592800 -388.82702 -388.82702 -1.8935918 -1.2235354 -2.7814941 -1.6757461 -388.82702 0 592900 -388.82703 -388.82703 0.25437991 0.42392885 0.29335571 0.045855166 -388.82703 0 593000 -388.82703 -388.82703 0.18340829 0.06418971 0.19676277 0.28927237 -388.82703 0 593100 -388.82703 -388.82703 0.1836429 0.22194696 0.2297672 0.099214544 -388.82703 0 593200 -388.82703 -388.82703 0.4232046 0.37832989 0.30200648 0.58927744 -388.82703 0 593300 -388.82703 -388.82703 0.0012120412 -0.0090068318 0.001103644 0.011539311 -388.82703 0 593400 -388.82703 -388.82703 0.010550799 0.011019697 0.0090647646 0.011567934 -388.82703 0 593500 -388.82703 -388.82703 0.00014915244 0.00025613029 0.00014289523 4.8431791e-05 -388.82703 0 593600 -388.82703 -388.82703 0.00012196847 6.8864237e-05 0.00011288372 0.00018415744 -388.82703 0 593700 -388.82703 -388.82703 -8.4435859e-08 -9.2750533e-10 -1.2018071e-07 -1.3219936e-07 -388.82703 0 593702 -388.82703 -388.82703 -2.2702209e-08 -3.3279279e-08 -2.7070099e-08 -7.757249e-09 -388.82703 0 Loop time of 1.03634 on 1 procs for 1209 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.822094339 -388.827027321 -388.827027321 Force two-norm initial, final = 0.563863 5.5653e-11 Force max component initial, final = 0.506073 3.96465e-11 Final line search alpha, max atom move = 1 3.96465e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83719 | 0.83719 | 0.83719 | 0.0 | 80.78 Neigh | 0.046918 | 0.046918 | 0.046918 | 0.0 | 4.53 Comm | 0.045431 | 0.045431 | 0.045431 | 0.0 | 4.38 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.12 Other | | 0.1053 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593702 -388.90598 -388.90598 -261.58643 -226.08357 -50.498339 -508.17739 -388.90598 0 593800 -388.91197 -388.91197 -6.4074509 -12.809499 -10.023646 3.6107924 -388.91197 0 593900 -388.91201 -388.91201 0.24113021 2.1493449 -1.5948099 0.16885558 -388.91201 0 594000 -388.91201 -388.91201 -0.69866028 -0.92206527 -0.58130911 -0.59260646 -388.91201 0 594100 -388.91201 -388.91201 0.1698769 -0.2079959 0.10756917 0.61005742 -388.91201 0 594200 -388.91201 -388.91201 0.0049631136 0.024086106 0.0047203098 -0.013917076 -388.91201 0 594300 -388.91201 -388.91201 0.00019379683 0.00018489494 0.00021377812 0.00018271743 -388.91201 0 594373 -388.91201 -388.91201 -1.1660675e-05 1.0586118e-05 -3.836468e-05 -7.2034621e-06 -388.91201 0 Loop time of 0.850769 on 1 procs for 671 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.905979748 -388.912011817 -388.912011817 Force two-norm initial, final = 0.701536 4.82373e-08 Force max component initial, final = 0.605391 4.56717e-08 Final line search alpha, max atom move = 1 4.56717e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70955 | 0.70955 | 0.70955 | 0.0 | 83.40 Neigh | 0.059137 | 0.059137 | 0.059137 | 0.0 | 6.95 Comm | 0.033284 | 0.033284 | 0.033284 | 0.0 | 3.91 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.08 Other | | 0.04802 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 122 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594373 -389.00489 -389.00489 -375.61539 -297.21476 -123.68731 -705.94411 -389.00489 0 594400 -389.01304 -389.01304 -19.243577 -35.045505 -24.998938 2.3137123 -389.01304 0 594500 -389.01463 -389.01463 0.54580645 1.6618608 0.74593865 -0.77038015 -389.01463 0 594600 -389.01464 -389.01464 0.54311564 -0.21911254 0.92881382 0.91964565 -389.01464 0 594700 -389.01464 -389.01464 0.20939469 0.3326108 -0.11197505 0.40754832 -389.01464 0 594800 -389.01464 -389.01464 0.22384507 0.3012269 0.26697052 0.1033378 -389.01464 0 594900 -389.01464 -389.01464 0.0017609422 -0.00075698316 -0.00085014118 0.0068899509 -389.01464 0 595000 -389.01464 -389.01464 1.6241527e-05 3.4092554e-06 5.4574357e-06 3.9857891e-05 -389.01464 0 595100 -389.01464 -389.01464 -1.9971525e-05 -2.10766e-05 -2.0591165e-05 -1.824681e-05 -389.01464 0 595200 -389.01464 -389.01464 -5.4718808e-07 -5.8100682e-07 -5.1146486e-07 -5.4909256e-07 -389.01464 0 595250 -389.01464 -389.01464 -1.3075497e-08 -1.5640414e-08 -1.2603651e-08 -1.0982425e-08 -389.01464 0 Loop time of 0.710725 on 1 procs for 877 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 = -389.004885205 -389.01464325 -389.01464325 Force two-norm initial, final = 0.960887 2.81917e-11 Force max component initial, final = 0.840488 1.86069e-11 Final line search alpha, max atom move = 1 1.86069e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56951 | 0.56951 | 0.56951 | 0.0 | 80.13 Neigh | 0.046069 | 0.046069 | 0.046069 | 0.0 | 6.48 Comm | 0.02404 | 0.02404 | 0.02404 | 0.0 | 3.38 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.13 Other | | 0.06998 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 115 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595250 -389.12181 -389.12181 -388.95621 -219.93706 -112.79681 -834.13475 -389.12181 0 595300 -389.13117 -389.13117 -0.50986616 -0.20386846 -27.568398 26.242668 -389.13117 0 595400 -389.13158 -389.13158 9.27806 7.234625 12.772411 7.8271443 -389.13158 0 595500 -389.13159 -389.13159 0.37129447 1.7630637 -1.1137575 0.46457715 -389.13159 0 595600 -389.13159 -389.13159 0.21724809 0.062026951 0.2390196 0.35069774 -389.13159 0 595700 -389.13159 -389.13159 -0.00094138322 -0.0017620751 -0.0013100859 0.0002480113 -389.13159 0 595800 -389.13159 -389.13159 0.0065216971 0.0071938623 0.0060966137 0.0062746154 -389.13159 0 595900 -389.13159 -389.13159 1.9601193e-07 7.9661328e-05 -3.3585976e-05 -4.5487316e-05 -389.13159 0 596000 -389.13159 -389.13159 9.8163011e-09 -5.7444756e-08 -1.7256145e-08 1.041498e-07 -389.13159 0 596100 -389.13159 -389.13159 5.4664448e-08 1.7616064e-08 8.9224148e-08 5.7153133e-08 -389.13159 0 596200 -389.13159 -389.13159 3.1015948e-09 3.797749e-09 4.1259091e-09 1.3811264e-09 -389.13159 0 596276 -389.13159 -389.13159 5.0775973e-09 9.357201e-09 6.1167998e-09 -2.4120901e-10 -389.13159 0 Loop time of 1.12682 on 1 procs for 1026 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121807118 -389.131586469 -389.131586469 Force two-norm initial, final = 1.07513 1.46982e-11 Force max component initial, final = 0.992269 1.11225e-11 Final line search alpha, max atom move = 1 1.11225e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89574 | 0.89574 | 0.89574 | 0.0 | 79.49 Neigh | 0.098848 | 0.098848 | 0.098848 | 0.0 | 8.77 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 2.31 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.09 Other | | 0.105 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596276 -389.23984 -389.23984 -316.76079 -147.29639 -74.020333 -728.96566 -389.23984 0 596300 -389.24657 -389.24657 -3.4377237 31.556168 -25.506618 -16.362721 -389.24657 0 596400 -389.24744 -389.24744 -5.1633508 -6.6338365 -3.7724367 -5.0837792 -389.24744 0 596500 -389.24745 -389.24745 1.8672035 1.6473042 2.2588931 1.6954133 -389.24745 0 596600 -389.24745 -389.24745 0.051451197 0.3621628 -0.090818875 -0.11699034 -389.24745 0 596700 -389.24745 -389.24745 -0.0039885318 0.001395196 -0.04591381 0.032553019 -389.24745 0 596800 -389.24745 -389.24745 -0.0010546473 -0.0035227693 -0.0010819719 0.0014407993 -389.24745 0 596898 -389.24745 -389.24745 -7.3214555e-06 -0.00012255054 5.552876e-05 4.5057408e-05 -389.24745 0 Loop time of 0.442142 on 1 procs for 622 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 = -389.239840945 -389.247453547 -389.247453547 Force two-norm initial, final = 0.933118 1.71159e-07 Force max component initial, final = 0.866575 1.45593e-07 Final line search alpha, max atom move = 1 1.45593e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35713 | 0.35713 | 0.35713 | 0.0 | 80.77 Neigh | 0.029764 | 0.029764 | 0.029764 | 0.0 | 6.73 Comm | 0.01442 | 0.01442 | 0.01442 | 0.0 | 3.26 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.12 Other | | 0.0402 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596898 -389.34497 -389.34497 -270.3798 -100.54946 -128.36303 -582.22693 -389.34497 0 596900 -389.34527 -389.34527 -70.579028 -141.92864 -130.76464 60.956197 -389.34527 0 597000 -389.35056 -389.35056 -5.4655713 -12.786967 5.9512091 -9.5609558 -389.35056 0 597100 -389.35058 -389.35058 -2.9346312 -4.5191319 -0.29423085 -3.9905307 -389.35058 0 597200 -389.35059 -389.35059 -1.4451755 -1.0540849 -3.7689455 0.48750381 -389.35059 0 597300 -389.35059 -389.35059 -0.66972504 -5.0603927 1.5300692 1.5211484 -389.35059 0 597400 -389.35059 -389.35059 -0.068967496 -0.16380195 -0.010990705 -0.032109835 -389.35059 0 597500 -389.35059 -389.35059 0.047439003 0.0030344151 0.00095809875 0.1383245 -389.35059 0 597600 -389.35059 -389.35059 0.025000921 0.038573509 0.016077487 0.020351767 -389.35059 0 597700 -389.35059 -389.35059 0.0054838631 0.0048121834 0.0069686681 0.0046707378 -389.35059 0 597800 -389.35059 -389.35059 6.8564832e-05 0.00011970082 -9.4978709e-05 0.00018097239 -389.35059 0 597824 -389.35059 -389.35059 1.1949109e-06 -5.0599651e-07 -2.1918203e-06 6.2825494e-06 -389.35059 0 Loop time of 0.833057 on 1 procs for 926 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344967052 -389.350590979 -389.350590979 Force two-norm initial, final = 0.763105 5.43351e-08 Force max component initial, final = 0.691802 1.37604e-08 Final line search alpha, max atom move = 1 1.37604e-08 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70806 | 0.70806 | 0.70806 | 0.0 | 85.00 Neigh | 0.029834 | 0.029834 | 0.029834 | 0.0 | 3.58 Comm | 0.032997 | 0.032997 | 0.032997 | 0.0 | 3.96 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.10 Other | | 0.06117 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597824 -389.42915 -389.42915 -181.31272 -41.482558 -89.966025 -412.48958 -389.42915 0 597900 -389.43253 -389.43253 5.2988492 6.798539 5.6835665 3.4144421 -389.43253 0 598000 -389.43257 -389.43257 -0.4149162 -0.33689023 -0.47137988 -0.43647849 -389.43257 0 598100 -389.43257 -389.43257 0.19861604 0.19272488 0.23010959 0.17301365 -389.43257 0 598200 -389.43257 -389.43257 0.00023475834 0.014280349 0.0023309485 -0.015907022 -389.43257 0 598300 -389.43257 -389.43257 0.050886488 0.07373788 0.054326224 0.024595361 -389.43257 0 598346 -389.43257 -389.43257 0.012270619 0.01115906 0.0009085906 0.024744207 -389.43257 0 Loop time of 0.551336 on 1 procs for 522 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429148618 -389.432571082 -389.432571082 Force two-norm initial, final = 0.543483 3.65929e-05 Force max component initial, final = 0.489922 2.93928e-05 Final line search alpha, max atom move = 1 2.93928e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4471 | 0.4471 | 0.4471 | 0.0 | 81.09 Neigh | 0.045581 | 0.045581 | 0.045581 | 0.0 | 8.27 Comm | 0.0117 | 0.0117 | 0.0117 | 0.0 | 2.12 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.09 Other | | 0.04638 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598346 -389.48681 -389.48681 -144.85092 -41.116237 -144.20113 -249.2354 -389.48681 0 598400 -389.4884 -389.4884 6.0797446 -1.4068817 1.0544668 18.591649 -389.4884 0 598500 -389.48842 -389.48842 -1.1887396 -1.6798943 0.093172334 -1.979497 -389.48842 0 598600 -389.48842 -389.48842 -1.3029832 -1.6682127 -0.51283168 -1.7279052 -389.48842 0 598700 -389.48842 -389.48842 -0.10411696 0.00056646792 -0.16803164 -0.1448857 -389.48842 0 598800 -389.48842 -389.48842 0.00015136276 -0.0056510295 0.013694595 -0.0075894773 -389.48842 0 598900 -389.48842 -389.48842 -0.001570155 -4.5168302e-05 -0.0013274981 -0.0033377985 -389.48842 0 598905 -389.48842 -389.48842 5.8186332e-05 0.0003685127 1.9792676e-05 -0.00021374638 -389.48842 0 Loop time of 0.565994 on 1 procs for 559 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486806541 -389.488424742 -389.488424742 Force two-norm initial, final = 0.37432 7.73265e-07 Force max component initial, final = 0.295937 4.37412e-07 Final line search alpha, max atom move = 1 4.37412e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4733 | 0.4733 | 0.4733 | 0.0 | 83.62 Neigh | 0.015927 | 0.015927 | 0.015927 | 0.0 | 2.81 Comm | 0.024314 | 0.024314 | 0.024314 | 0.0 | 4.30 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.08 Other | | 0.05188 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598905 -389.5134 -389.5134 -63.686488 45.781221 -70.648805 -166.19188 -389.5134 0 599000 -389.5137 -389.5137 -1.088895 0.26763886 -3.1063602 -0.42796368 -389.5137 0 599100 -389.5137 -389.5137 -0.50431777 -0.78462428 -0.52177473 -0.2065543 -389.5137 0 599200 -389.51371 -389.51371 -0.56002316 -0.34184332 -0.89591549 -0.44231066 -389.51371 0 599300 -389.51371 -389.51371 -0.039650837 -0.09950074 -0.055674217 0.036222447 -389.51371 0 599400 -389.51371 -389.51371 0.0078681567 0.017367156 0.01490184 -0.0086645255 -389.51371 0 599500 -389.51371 -389.51371 3.6372095e-06 8.1119897e-05 8.4427208e-05 -0.00015463548 -389.51371 0 599600 -389.51371 -389.51371 -5.1258533e-06 -1.1849577e-06 -9.3521614e-06 -4.8404409e-06 -389.51371 0 599617 -389.51371 -389.51371 5.5120141e-10 -1.1598808e-06 -3.3623662e-06 4.5239006e-06 -389.51371 0 Loop time of 0.516284 on 1 procs for 712 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.513402065 -389.513705332 -389.513705332 Force two-norm initial, final = 0.227205 7.55916e-09 Force max component initial, final = 0.19729 5.37083e-09 Final line search alpha, max atom move = 1 5.37083e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44195 | 0.44195 | 0.44195 | 0.0 | 85.60 Neigh | 0.0087564 | 0.0087564 | 0.0087564 | 0.0 | 1.70 Comm | 0.015579 | 0.015579 | 0.015579 | 0.0 | 3.02 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.13 Other | | 0.04921 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599617 -389.5043 -389.5043 51.00909 85.748476 -5.0008081 72.279602 -389.5043 0 599700 -389.50462 -389.50462 -0.41805272 -0.50103468 -0.40459253 -0.34853093 -389.50462 0 599800 -389.50462 -389.50462 0.0009524591 0.018624645 0.0080384635 -0.023805731 -389.50462 0 599900 -389.50462 -389.50462 0.0011052772 0.0089279974 -0.011132981 0.0055208158 -389.50462 0 600000 -389.50462 -389.50462 0.00041431947 0.0004045041 0.00027717286 0.00056128143 -389.50462 0 600026 -389.50462 -389.50462 6.4674675e-07 1.0002898e-06 4.5672433e-07 4.8322607e-07 -389.50462 0 Loop time of 0.339937 on 1 procs for 409 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504300607 -389.504623123 -389.504623123 Force two-norm initial, final = 0.151154 1.19221e-08 Force max component initial, final = 0.101785 2.76433e-09 Final line search alpha, max atom move = 1 2.76433e-09 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30087 | 0.30087 | 0.30087 | 0.0 | 88.51 Neigh | 0.0050993 | 0.0050993 | 0.0050993 | 0.0 | 1.50 Comm | 0.0081518 | 0.0081518 | 0.0081518 | 0.0 | 2.40 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.09 Other | | 0.02543 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600026 -389.46628 -389.46628 81.913819 52.332138 33.940664 159.46865 -389.46628 0 600100 -389.46726 -389.46726 -0.35097009 -0.28235316 -0.18543216 -0.58512494 -389.46726 0 600200 -389.46726 -389.46726 1.2912353 0.35506254 1.0001015 2.5185418 -389.46726 0 600300 -389.46726 -389.46726 0.14565004 0.23093136 0.016244551 0.18977421 -389.46726 0 600400 -389.46726 -389.46726 0.032546304 0.029575077 0.031204096 0.036859738 -389.46726 0 600496 -389.46726 -389.46726 0.00042725629 0.00057477535 0.00054888846 0.00015810506 -389.46726 0 Loop time of 0.338239 on 1 procs for 470 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466281695 -389.46725995 -389.46725995 Force two-norm initial, final = 0.239154 2.74844e-06 Force max component initial, final = 0.189306 6.82408e-07 Final line search alpha, max atom move = 1 6.82408e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28098 | 0.28098 | 0.28098 | 0.0 | 83.07 Neigh | 0.013301 | 0.013301 | 0.013301 | 0.0 | 3.93 Comm | 0.010882 | 0.010882 | 0.010882 | 0.0 | 3.22 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.12 Other | | 0.03258 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600496 -389.40717 -389.40717 137.49851 21.205804 76.354849 314.93489 -389.40717 0 600500 -389.4077 -389.4077 -114.67159 -351.81637 -280.81032 288.61192 -389.4077 0 600600 -389.40906 -389.40906 1.7786191 -3.7169306 2.6559128 6.3968751 -389.40906 0 600700 -389.40907 -389.40907 0.056160301 -0.058861284 0.10449417 0.12284802 -389.40907 0 600800 -389.40907 -389.40907 -0.028398143 0.00082106425 -0.09390471 0.0078892163 -389.40907 0 600900 -389.40907 -389.40907 -0.00084455339 -0.0010841244 -0.00091215385 -0.00053738188 -389.40907 0 601000 -389.40907 -389.40907 -5.7540256e-07 -2.6429105e-05 2.9595153e-06 2.1743382e-05 -389.40907 0 601100 -389.40907 -389.40907 3.0843566e-09 -5.9882993e-09 1.2954648e-08 2.2867208e-09 -389.40907 0 601200 -389.40907 -389.40907 -2.291426e-08 -1.9229349e-08 -2.2395292e-08 -2.7118139e-08 -389.40907 0 601281 -389.40907 -389.40907 7.4714083e-10 8.0369938e-10 7.254734e-10 7.1224972e-10 -389.40907 0 Loop time of 0.605851 on 1 procs for 785 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407170734 -389.409073146 -389.409073146 Force two-norm initial, final = 0.420184 1.9539e-12 Force max component initial, final = 0.373904 9.54457e-13 Final line search alpha, max atom move = 1 9.54457e-13 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48985 | 0.48985 | 0.48985 | 0.0 | 80.85 Neigh | 0.035754 | 0.035754 | 0.035754 | 0.0 | 5.90 Comm | 0.018093 | 0.018093 | 0.018093 | 0.0 | 2.99 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.11 Other | | 0.06131 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601281 -389.33629 -389.33629 171.4962 0.11476007 100.12822 414.24561 -389.33629 0 601300 -389.33867 -389.33867 -77.507989 -138.97036 5.2647837 -98.818389 -389.33867 0 601400 -389.33891 -389.33891 -3.1245174 -0.99861282 -9.7866707 1.4117314 -389.33891 0 601500 -389.33892 -389.33892 -0.40855273 -0.63141343 0.60661457 -1.2008593 -389.33892 0 601600 -389.33892 -389.33892 -0.22624425 -0.16479245 -0.17103827 -0.34290202 -389.33892 0 601700 -389.33892 -389.33892 0.015724884 0.023464098 -0.0032397715 0.026950325 -389.33892 0 601800 -389.33892 -389.33892 -0.00028499116 -0.0011318957 -0.00085393444 0.0011308567 -389.33892 0 601900 -389.33892 -389.33892 0.0025767753 0.0024252213 0.0019557861 0.0033493186 -389.33892 0 602000 -389.33892 -389.33892 4.6179698e-06 8.5384157e-06 -2.6008768e-06 7.9163705e-06 -389.33892 0 602058 -389.33892 -389.33892 7.4245622e-07 3.1549623e-05 3.0624653e-05 -5.9946907e-05 -389.33892 0 Loop time of 0.552242 on 1 procs for 777 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336288924 -389.33891798 -389.33891798 Force two-norm initial, final = 0.540304 1.02845e-07 Force max component initial, final = 0.491904 7.11776e-08 Final line search alpha, max atom move = 1 7.11776e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45686 | 0.45686 | 0.45686 | 0.0 | 82.73 Neigh | 0.024399 | 0.024399 | 0.024399 | 0.0 | 4.42 Comm | 0.017811 | 0.017811 | 0.017811 | 0.0 | 3.23 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.12 Other | | 0.0524 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602058 -389.26351 -389.26351 166.84057 -20.079924 92.111905 428.48973 -389.26351 0 602100 -389.26592 -389.26592 8.4401857 15.611157 1.8358855 7.8735143 -389.26592 0 602200 -389.26607 -389.26607 -9.534801 -10.70428 -8.6505584 -9.2495647 -389.26607 0 602300 -389.26607 -389.26607 -0.2885722 -0.18970031 -0.57634803 -0.099668269 -389.26607 0 602400 -389.26607 -389.26607 -0.1075798 -0.18225449 -0.12653925 -0.013945667 -389.26607 0 602500 -389.26607 -389.26607 -0.16561422 -0.42931119 0.016064819 -0.083596288 -389.26607 0 602600 -389.26607 -389.26607 0.010115195 0.024222976 0.00061857079 0.0055040392 -389.26607 0 602700 -389.26607 -389.26607 0.0073700466 -0.0080548902 -0.014898637 0.045063668 -389.26607 0 602779 -389.26607 -389.26607 -8.2971484e-05 -0.00070434409 0.0059623667 -0.0055069371 -389.26607 0 Loop time of 0.563741 on 1 procs for 721 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263509371 -389.266072494 -389.266072494 Force two-norm initial, final = 0.55247 1.03439e-05 Force max component initial, final = 0.508945 7.08378e-06 Final line search alpha, max atom move = 1 7.08378e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48884 | 0.48884 | 0.48884 | 0.0 | 86.71 Neigh | 0.014629 | 0.014629 | 0.014629 | 0.0 | 2.60 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 2.65 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.10 Other | | 0.04464 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602779 -389.19561 -389.19561 152.66988 -10.169992 75.967688 392.21193 -389.19561 0 602800 -389.19744 -389.19744 -24.615074 -79.798276 25.02406 -19.071005 -389.19744 0 602900 -389.19767 -389.19767 -15.158596 -12.627666 -16.86493 -15.983191 -389.19767 0 603000 -389.19767 -389.19767 0.84744476 0.79299891 0.76869772 0.98063766 -389.19767 0 603100 -389.19767 -389.19767 0.2734091 0.26488419 0.38474801 0.17059512 -389.19767 0 603200 -389.19767 -389.19767 7.3830177e-05 0.00012455284 -3.0275965e-05 0.00012721365 -389.19767 0 603300 -389.19767 -389.19767 3.9181042e-07 2.2466194e-06 4.7048035e-06 -5.7759916e-06 -389.19767 0 603400 -389.19767 -389.19767 4.9230186e-09 4.9753347e-08 -4.8305224e-08 1.3320933e-08 -389.19767 0 603500 -389.19767 -389.19767 -3.0119684e-09 -6.0967775e-10 -4.9344116e-09 -3.4918157e-09 -389.19767 0 603600 -389.19767 -389.19767 1.1324843e-09 1.9710839e-09 1.2336847e-10 1.3030006e-09 -389.19767 0 603616 -389.19767 -389.19767 -1.465855e-09 -1.4694149e-09 -1.7096879e-11 -2.9110532e-09 -389.19767 0 Loop time of 0.694609 on 1 procs for 837 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.195609257 -389.19767284 -389.19767284 Force two-norm initial, final = 0.501641 3.95855e-12 Force max component initial, final = 0.465974 3.45816e-12 Final line search alpha, max atom move = 1 3.45816e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58525 | 0.58525 | 0.58525 | 0.0 | 84.26 Neigh | 0.023112 | 0.023112 | 0.023112 | 0.0 | 3.33 Comm | 0.019225 | 0.019225 | 0.019225 | 0.0 | 2.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.10 Other | | 0.06613 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603616 -389.13783 -389.13783 141.99356 26.723981 57.387367 341.86934 -389.13783 0 603700 -389.13935 -389.13935 -4.6170056 -8.8536731 -4.450615 -0.54672856 -389.13935 0 603800 -389.13936 -389.13936 -0.2322068 0.020965118 -1.3520412 0.63445573 -389.13936 0 603900 -389.13937 -389.13937 -0.39038426 0.27204219 -0.60997366 -0.83322132 -389.13937 0 604000 -389.13937 -389.13937 -0.00088505589 -0.0025422409 -0.0012667297 0.0011538029 -389.13937 0 604100 -389.13937 -389.13937 1.9041864e-05 -2.3111527e-05 -2.0612887e-05 0.00010085001 -389.13937 0 604200 -389.13937 -389.13937 9.9142039e-06 6.6549672e-06 1.1487338e-05 1.1600307e-05 -389.13937 0 604231 -389.13937 -389.13937 1.1956686e-06 7.9944497e-07 1.5440987e-06 1.2434621e-06 -389.13937 0 Loop time of 0.450032 on 1 procs for 615 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137831512 -389.139366018 -389.139366018 Force two-norm initial, final = 0.435009 8.10439e-09 Force max component initial, final = 0.406261 2.30066e-09 Final line search alpha, max atom move = 1 2.30066e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3627 | 0.3627 | 0.3627 | 0.0 | 80.59 Neigh | 0.030264 | 0.030264 | 0.030264 | 0.0 | 6.72 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 3.36 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.12 Other | | 0.0413 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604231 -389.09364 -389.09364 93.639116 -21.695639 25.29747 277.31552 -389.09364 0 604300 -389.09455 -389.09455 3.4415482 7.6182011 -1.685112 4.3915556 -389.09455 0 604400 -389.09457 -389.09457 -0.062542303 -0.17106233 0.088968765 -0.10553334 -389.09457 0 604500 -389.09457 -389.09457 -0.36549518 0.052298021 -0.59101407 -0.55776949 -389.09457 0 604600 -389.09457 -389.09457 0.010406329 0.088242532 0.055279022 -0.11230257 -389.09457 0 604652 -389.09457 -389.09457 -0.011078586 -0.00070142008 -0.0055707005 -0.026963637 -389.09457 0 Loop time of 0.30468 on 1 procs for 421 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093636754 -389.094570572 -389.094570572 Force two-norm initial, final = 0.347628 6.02137e-05 Force max component initial, final = 0.329625 3.20459e-05 Final line search alpha, max atom move = 1 3.20459e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24343 | 0.24343 | 0.24343 | 0.0 | 79.90 Neigh | 0.02586 | 0.02586 | 0.02586 | 0.0 | 8.49 Comm | 0.0095537 | 0.0095537 | 0.0095537 | 0.0 | 3.14 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.11 Other | | 0.02541 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604652 -389.05978 -389.05978 83.686033 5.1385664 5.4636338 240.4559 -389.05978 0 604700 -389.06037 -389.06037 -17.24266 -6.9080088 1.2644188 -46.084391 -389.06037 0 604800 -389.06042 -389.06042 2.9781124 4.3330259 1.8217248 2.7795864 -389.06042 0 604900 -389.06042 -389.06042 0.11268845 0.098183275 0.13470156 0.10518051 -389.06042 0 605000 -389.06042 -389.06042 0.10827736 0.27498416 -0.031353775 0.081201706 -389.06042 0 605100 -389.06042 -389.06042 -0.023188521 -0.053867759 -0.0038499465 -0.011847856 -389.06042 0 605200 -389.06042 -389.06042 -0.0010848258 -0.00061358897 -0.0072956316 0.0046547431 -389.06042 0 605281 -389.06042 -389.06042 3.0700008e-06 2.4240076e-05 1.5935855e-06 -1.6623659e-05 -389.06042 0 Loop time of 0.444735 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059777215 -389.060418818 -389.060418818 Force two-norm initial, final = 0.297185 6.95602e-08 Force max component initial, final = 0.285858 2.88212e-08 Final line search alpha, max atom move = 1 2.88212e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36784 | 0.36784 | 0.36784 | 0.0 | 82.71 Neigh | 0.020529 | 0.020529 | 0.020529 | 0.0 | 4.62 Comm | 0.01405 | 0.01405 | 0.01405 | 0.0 | 3.16 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.12 Other | | 0.04167 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605281 -389.03855 -389.03855 148.16309 177.41951 17.525205 249.54456 -389.03855 0 605300 -389.03903 -389.03903 0.32277813 6.9158816 -5.3676999 -0.57984727 -389.03903 0 605400 -389.03917 -389.03917 14.093527 23.670724 4.6424023 13.967455 -389.03917 0 605500 -389.03917 -389.03917 -0.080496721 0.20067829 -0.2194268 -0.22274164 -389.03917 0 605600 -389.03917 -389.03917 0.00063593461 -0.0083372302 -0.0070597873 0.017304821 -389.03917 0 605700 -389.03917 -389.03917 3.0226993e-05 0.00036715206 -0.00037330127 9.6830188e-05 -389.03917 0 605800 -389.03917 -389.03917 5.0071682e-05 4.7785541e-05 5.0701734e-05 5.172777e-05 -389.03917 0 605900 -389.03917 -389.03917 3.6940634e-09 1.2788802e-09 9.1671678e-09 6.3614211e-10 -389.03917 0 606000 -389.03917 -389.03917 -8.2957723e-10 2.9127584e-09 1.8800587e-09 -7.2815488e-09 -389.03917 0 606061 -389.03917 -389.03917 -8.4624074e-09 -7.2347789e-09 -1.0587253e-08 -7.5651901e-09 -389.03917 0 Loop time of 0.684171 on 1 procs for 780 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038547211 -389.039173828 -389.039173828 Force two-norm initial, final = 0.3714 1.91755e-11 Force max component initial, final = 0.296706 1.25932e-11 Final line search alpha, max atom move = 1 1.25932e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59672 | 0.59672 | 0.59672 | 0.0 | 87.22 Neigh | 0.00845 | 0.00845 | 0.00845 | 0.0 | 1.24 Comm | 0.015881 | 0.015881 | 0.015881 | 0.0 | 2.32 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.15 Other | | 0.06198 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606061 -389.03126 -389.03126 79.893343 60.22052 8.6326474 170.82686 -389.03126 0 606100 -389.03143 -389.03143 2.186385 6.0533632 6.614267 -6.1084752 -389.03143 0 606200 -389.03146 -389.03146 0.89600569 -0.80528538 3.1191516 0.37415089 -389.03146 0 606300 -389.03146 -389.03146 -0.018428853 -0.064541516 -0.031118991 0.040373949 -389.03146 0 606400 -389.03146 -389.03146 -0.13113328 -0.074389087 0.022111802 -0.34112254 -389.03146 0 606424 -389.03146 -389.03146 -0.026011207 -0.031858791 -0.015656024 -0.030518805 -389.03146 0 Loop time of 0.432027 on 1 procs for 363 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031257432 -389.0314629 -389.0314629 Force two-norm initial, final = 0.217651 7.36846e-05 Force max component initial, final = 0.20316 3.78926e-05 Final line search alpha, max atom move = 1 3.78926e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32704 | 0.32704 | 0.32704 | 0.0 | 75.70 Neigh | 0.044523 | 0.044523 | 0.044523 | 0.0 | 10.31 Comm | 0.0090911 | 0.0090911 | 0.0090911 | 0.0 | 2.10 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.07 Other | | 0.05097 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606424 -389.0343 -389.0343 -23.092829 -127.70838 -6.9129492 65.342842 -389.0343 0 606500 -389.03438 -389.03438 -0.50312736 -1.6094075 -1.102455 1.2024804 -389.03438 0 606600 -389.03438 -389.03438 0.18921178 0.090325703 0.37621744 0.10109219 -389.03438 0 606700 -389.03438 -389.03438 0.020157255 -0.007358188 0.028138725 0.039691229 -389.03438 0 606800 -389.03438 -389.03438 -1.4368451e-05 0.00021567944 -0.00023164853 -2.7136258e-05 -389.03438 0 606900 -389.03438 -389.03438 -1.5482391e-06 1.4878948e-05 9.6300859e-06 -2.9153751e-05 -389.03438 0 607000 -389.03438 -389.03438 -5.5254125e-09 -1.424186e-08 5.5743363e-09 -7.9087142e-09 -389.03438 0 607032 -389.03438 -389.03438 -5.8844505e-09 -7.5217797e-09 -7.4085996e-09 -2.7229722e-09 -389.03438 0 Loop time of 0.424401 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034301344 -389.034379404 -389.034379404 Force two-norm initial, final = 0.173298 2.19151e-11 Force max component initial, final = 0.151901 8.94806e-12 Final line search alpha, max atom move = 1 8.94806e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35777 | 0.35777 | 0.35777 | 0.0 | 84.30 Neigh | 0.010748 | 0.010748 | 0.010748 | 0.0 | 2.53 Comm | 0.013627 | 0.013627 | 0.013627 | 0.0 | 3.21 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.13 Other | | 0.04161 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607032 -389.05109 -389.05109 -11.678262 -89.96879 5.3212286 49.612774 -389.05109 0 607100 -389.05125 -389.05125 -0.20433393 -0.11503639 -0.12248532 -0.37548009 -389.05125 0 607200 -389.05125 -389.05125 0.15348866 0.13791935 0.19561508 0.12693156 -389.05125 0 607300 -389.05125 -389.05125 -0.00011828091 0.00072794589 -0.00059987167 -0.00048291695 -389.05125 0 607332 -389.05125 -389.05125 -0.0013854968 -0.0015561042 -0.0013301158 -0.0012702702 -389.05125 0 Loop time of 0.245563 on 1 procs for 300 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051089949 -389.051247948 -389.051247948 Force two-norm initial, final = 0.13231 3.02002e-06 Force max component initial, final = 0.10701 1.85109e-06 Final line search alpha, max atom move = 1 1.85109e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20227 | 0.20227 | 0.20227 | 0.0 | 82.37 Neigh | 0.0049014 | 0.0049014 | 0.0049014 | 0.0 | 2.00 Comm | 0.0059547 | 0.0059547 | 0.0059547 | 0.0 | 2.42 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.10 Other | | 0.03214 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607332 -389.07974 -389.07974 14.728202 60.528488 7.2414102 -23.585293 -389.07974 0 607400 -389.07995 -389.07995 -0.13585449 -0.084987711 -0.53444585 0.21187008 -389.07995 0 607500 -389.07995 -389.07995 -0.040139054 0.10588805 -0.010664826 -0.21564039 -389.07995 0 607568 -389.07995 -389.07995 -0.041626734 0.029067131 -0.12773484 -0.026212493 -389.07995 0 Loop time of 0.150701 on 1 procs for 236 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.079744595 -389.079951919 -389.079951919 Force two-norm initial, final = 0.0975498 0.000165477 Force max component initial, final = 0.0719925 0.00015193 Final line search alpha, max atom move = 1 0.00015193 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12834 | 0.12834 | 0.12834 | 0.0 | 85.16 Neigh | 0.0034401 | 0.0034401 | 0.0034401 | 0.0 | 2.28 Comm | 0.0046506 | 0.0046506 | 0.0046506 | 0.0 | 3.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.13 Other | | 0.01405 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14335 ave 14335 max 14335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14335 Ave neighs/atom = 123.578 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 : 607568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607568 -389.11772 -389.11772 -103.73255 -43.935253 -45.710467 -221.55193 -389.11772 0 607600 -389.11848 -389.11848 -0.33903569 2.3578527 -3.0635348 -0.31142495 -389.11848 0 607700 -389.11851 -389.11851 -1.5325498 -1.3988614 -1.7028772 -1.4959108 -389.11851 0 607800 -389.11851 -389.11851 0.14200179 0.36581261 0.053372674 0.0068200794 -389.11851 0 607900 -389.11851 -389.11851 0.18745954 0.071092457 0.19826143 0.29302473 -389.11851 0 608000 -389.11851 -389.11851 -0.023411745 -0.0096561691 -0.027864873 -0.032714191 -389.11851 0 608100 -389.11851 -389.11851 -0.010494589 0.0004308562 -0.0046798169 -0.027234805 -389.11851 0 608200 -389.11851 -389.11851 -0.0027710007 -0.0027786788 -0.002920619 -0.0026137041 -389.11851 0 608266 -389.11851 -389.11851 -0.004166072 -0.0049563881 -0.0051457164 -0.0023961114 -389.11851 0 Loop time of 0.502971 on 1 procs for 698 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117721505 -389.118513115 -389.118513115 Force two-norm initial, final = 0.290163 9.13198e-06 Force max component initial, final = 0.263516 6.11915e-06 Final line search alpha, max atom move = 1 6.11915e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42591 | 0.42591 | 0.42591 | 0.0 | 84.68 Neigh | 0.013996 | 0.013996 | 0.013996 | 0.0 | 2.78 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 3.04 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.12 Other | | 0.04703 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608266 -389.16703 -389.16703 -132.73106 -65.731837 -64.098372 -268.36298 -389.16703 0 608300 -389.1682 -389.1682 -1.1320217 8.5228593 11.376309 -23.295234 -389.1682 0 608400 -389.16827 -389.16827 -1.4732739 -2.5856396 -1.5658549 -0.26832708 -389.16827 0 608500 -389.16827 -389.16827 -0.483676 -0.35888854 -0.92028564 -0.17185383 -389.16827 0 608600 -389.16827 -389.16827 -0.40745818 0.030839471 -0.94845013 -0.30476387 -389.16827 0 608700 -389.16827 -389.16827 0.00030579909 -0.0024142138 0.00083089224 0.0025007189 -389.16827 0 608800 -389.16827 -389.16827 0.00010291615 0.0006616253 -0.0014524304 0.0010995535 -389.16827 0 608900 -389.16827 -389.16827 9.6722706e-07 -1.1038771e-06 7.3369842e-07 3.2718598e-06 -389.16827 0 609000 -389.16827 -389.16827 -7.4581167e-06 -7.5016333e-06 -7.3674511e-06 -7.5052658e-06 -389.16827 0 609100 -389.16827 -389.16827 5.6717529e-07 8.0551706e-07 4.9944356e-07 3.9656524e-07 -389.16827 0 609170 -389.16827 -389.16827 3.2400861e-09 -1.371851e-08 1.833873e-08 5.1000379e-09 -389.16827 0 Loop time of 0.693333 on 1 procs for 904 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167034084 -389.168266063 -389.168266063 Force two-norm initial, final = 0.357981 2.89165e-11 Force max component initial, final = 0.319143 2.18039e-11 Final line search alpha, max atom move = 1 2.18039e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56852 | 0.56852 | 0.56852 | 0.0 | 82.00 Neigh | 0.026375 | 0.026375 | 0.026375 | 0.0 | 3.80 Comm | 0.020437 | 0.020437 | 0.020437 | 0.0 | 2.95 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.11 Other | | 0.07702 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 79 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609170 -389.22301 -389.22301 -134.05581 -41.447418 -74.308456 -286.41156 -389.22301 0 609200 -389.22449 -389.22449 -16.835111 8.5087711 -36.320917 -22.693188 -389.22449 0 609300 -389.22454 -389.22454 -1.5209793 -2.2684702 -0.016155184 -2.2783126 -389.22454 0 609400 -389.22455 -389.22455 0.040315268 0.12573494 0.027302705 -0.032091842 -389.22455 0 609500 -389.22455 -389.22455 0.015843777 0.0070528003 -0.0033341139 0.043812643 -389.22455 0 609600 -389.22455 -389.22455 -0.060313642 -0.057386966 -0.081353096 -0.042200864 -389.22455 0 609689 -389.22455 -389.22455 4.2256166e-05 3.1047637e-05 -0.00012475871 0.00022047957 -389.22455 0 Loop time of 0.445858 on 1 procs for 519 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 = -389.223010925 -389.224545284 -389.224545284 Force two-norm initial, final = 0.379978 6.31938e-07 Force max component initial, final = 0.340541 2.62154e-07 Final line search alpha, max atom move = 1 2.62154e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3638 | 0.3638 | 0.3638 | 0.0 | 81.60 Neigh | 0.017776 | 0.017776 | 0.017776 | 0.0 | 3.99 Comm | 0.011571 | 0.011571 | 0.011571 | 0.0 | 2.60 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.10 Other | | 0.05216 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609689 -389.28092 -389.28092 -233.262 -101.1664 -88.360089 -510.25951 -389.28092 0 609700 -389.28329 -389.28329 -270.99882 -376.58088 -460.73065 24.315067 -389.28329 0 609800 -389.28427 -389.28427 0.40361121 3.6674211 -5.0644389 2.6078515 -389.28427 0 609900 -389.28431 -389.28431 -1.126481 -1.8730836 -1.182108 -0.32425128 -389.28431 0 610000 -389.28431 -389.28431 -0.34441705 0.24739838 -0.89012076 -0.39052876 -389.28431 0 610100 -389.28431 -389.28431 0.083390065 0.072396281 0.037955604 0.13981831 -389.28431 0 610200 -389.28431 -389.28431 -0.0040386452 -0.0036105842 -0.0057468906 -0.002758461 -389.28431 0 610300 -389.28431 -389.28431 -1.0767097e-05 2.1073197e-06 -1.2810669e-05 -2.1597942e-05 -389.28431 0 610400 -389.28431 -389.28431 -1.1645786e-05 1.1189461e-05 1.1844372e-05 -5.7971193e-05 -389.28431 0 610500 -389.28431 -389.28431 -1.2112307e-07 -1.2688861e-07 -1.401711e-07 -9.6309505e-08 -389.28431 0 610568 -389.28431 -389.28431 -1.1720291e-09 -2.6472072e-09 -4.2201059e-10 -4.4686943e-10 -389.28431 0 Loop time of 0.995164 on 1 procs for 879 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280920909 -389.284311966 -389.284311966 Force two-norm initial, final = 0.648045 5.07306e-12 Force max component initial, final = 0.606576 3.14548e-12 Final line search alpha, max atom move = 1 3.14548e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84964 | 0.84964 | 0.84964 | 0.0 | 85.38 Neigh | 0.054134 | 0.054134 | 0.054134 | 0.0 | 5.44 Comm | 0.023264 | 0.023264 | 0.023264 | 0.0 | 2.34 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.09 Other | | 0.06708 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 152 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610568 -389.34185 -389.34185 -226.58803 -91.148122 -88.468552 -500.1474 -389.34185 0 610600 -389.3447 -389.3447 -9.3301978 -23.613826 8.2981352 -12.674903 -389.3447 0 610700 -389.34496 -389.34496 -1.8158093 -2.4301057 -0.12179041 -2.8955317 -389.34496 0 610800 -389.34496 -389.34496 -0.51797586 0.39588852 -1.4543642 -0.4954519 -389.34496 0 610900 -389.34496 -389.34496 -0.21049337 -0.29575714 -0.10891369 -0.22680929 -389.34496 0 611000 -389.34496 -389.34496 0.16850835 0.51114254 -0.11966546 0.11404798 -389.34496 0 611100 -389.34496 -389.34496 0.042338638 0.048195626 0.043465021 0.035355265 -389.34496 0 611200 -389.34496 -389.34496 0.09913002 0.16533177 -0.013246786 0.14530508 -389.34496 0 611300 -389.34496 -389.34496 0.01253218 0.035016402 0.0022470358 0.00033310144 -389.34496 0 611366 -389.34496 -389.34496 -0.00085915586 -0.00069323428 -0.00082521769 -0.0010590156 -389.34496 0 Loop time of 0.909448 on 1 procs for 798 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 = -389.341846477 -389.344964047 -389.344964047 Force two-norm initial, final = 0.634984 2.76443e-06 Force max component initial, final = 0.594307 1.25857e-06 Final line search alpha, max atom move = 1 1.25857e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72514 | 0.72514 | 0.72514 | 0.0 | 79.73 Neigh | 0.075358 | 0.075358 | 0.075358 | 0.0 | 8.29 Comm | 0.022108 | 0.022108 | 0.022108 | 0.0 | 2.43 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.10 Other | | 0.08578 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611366 -389.39389 -389.39389 -157.9485 -67.700006 -63.321091 -342.82442 -389.39389 0 611400 -389.39552 -389.39552 -9.1317409 -15.192674 -7.959604 -4.2429445 -389.39552 0 611500 -389.39566 -389.39566 3.1964766 6.0658292 -0.066760929 3.5903614 -389.39566 0 611600 -389.39566 -389.39566 0.202379 0.18226041 0.19720523 0.22767137 -389.39566 0 611700 -389.39566 -389.39566 0.00092809627 0.017018393 -0.010231051 -0.0040030532 -389.39566 0 611800 -389.39566 -389.39566 -0.00097924161 -0.00093945072 -0.0010307371 -0.00096753698 -389.39566 0 611900 -389.39566 -389.39566 -1.2579741e-07 -3.1428459e-08 -1.7462581e-07 -1.7133798e-07 -389.39566 0 611986 -389.39566 -389.39566 -4.01512e-09 -1.7244141e-08 1.8924333e-10 5.0095375e-09 -389.39566 0 Loop time of 0.703644 on 1 procs for 620 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 = -389.393886245 -389.39566442 -389.39566442 Force two-norm initial, final = 0.44264 2.22342e-11 Force max component initial, final = 0.40722 2.0477e-11 Final line search alpha, max atom move = 1 2.0477e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49737 | 0.49737 | 0.49737 | 0.0 | 70.68 Neigh | 0.11384 | 0.11384 | 0.11384 | 0.0 | 16.18 Comm | 0.018916 | 0.018916 | 0.018916 | 0.0 | 2.69 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.11 Other | | 0.07263 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611986 -389.42637 -389.42637 -68.91379 -50.941838 -13.290481 -142.50905 -389.42637 0 612000 -389.4269 -389.4269 20.659015 21.193619 15.759573 25.023851 -389.4269 0 612100 -389.42697 -389.42697 -0.19682099 -0.38537671 -0.21963651 0.014550248 -389.42697 0 612200 -389.42697 -389.42697 -0.29141989 -0.33629768 -0.21175098 -0.32621103 -389.42697 0 612300 -389.42697 -389.42697 -0.0057937957 -0.012974488 -0.0069073518 0.0025004522 -389.42697 0 612400 -389.42697 -389.42697 -9.6393605e-05 -0.00055770483 0.00070652815 -0.00043800414 -389.42697 0 612412 -389.42697 -389.42697 -7.5527075e-05 0.00012878598 -7.1292769e-05 -0.00028407444 -389.42697 0 Loop time of 0.363578 on 1 procs for 426 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426367157 -389.426968716 -389.426968716 Force two-norm initial, final = 0.199591 3.42835e-06 Force max component initial, final = 0.169237 7.48887e-07 Final line search alpha, max atom move = 1 7.48887e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29569 | 0.29569 | 0.29569 | 0.0 | 81.33 Neigh | 0.017893 | 0.017893 | 0.017893 | 0.0 | 4.92 Comm | 0.012105 | 0.012105 | 0.012105 | 0.0 | 3.33 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.13 Other | | 0.03729 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612412 -389.43342 -389.43342 -30.766672 -53.071541 27.535257 -66.763734 -389.43342 0 612500 -389.43351 -389.43351 0.088298582 -0.99271684 1.222796 0.034816581 -389.43351 0 612600 -389.43351 -389.43351 0.084098827 0.26221755 -0.089174479 0.079253407 -389.43351 0 612700 -389.43351 -389.43351 0.024673215 0.02364663 0.025522775 0.024850239 -389.43351 0 612800 -389.43351 -389.43351 0.002838905 -0.034030225 0.043950667 -0.0014037267 -389.43351 0 612888 -389.43351 -389.43351 6.0916729e-05 6.4890258e-05 -0.00019293564 0.00031079557 -389.43351 0 Loop time of 0.382121 on 1 procs for 476 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433418168 -389.433513976 -389.433513976 Force two-norm initial, final = 0.109781 1.44529e-06 Force max component initial, final = 0.0792768 3.69057e-07 Final line search alpha, max atom move = 1 3.69057e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32302 | 0.32302 | 0.32302 | 0.0 | 84.53 Neigh | 0.0065894 | 0.0065894 | 0.0065894 | 0.0 | 1.72 Comm | 0.012031 | 0.012031 | 0.012031 | 0.0 | 3.15 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.14 Other | | 0.03986 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612888 -389.41339 -389.41339 51.313325 26.420339 88.424947 39.094688 -389.41339 0 612900 -389.41378 -389.41378 -2.0731746 -3.1631624 -2.6397016 -0.41665992 -389.41378 0 613000 -389.41379 -389.41379 0.013856455 0.0013785287 0.034033386 0.0061574514 -389.41379 0 613100 -389.41379 -389.41379 -0.045545465 -0.069911339 -0.023160807 -0.04356425 -389.41379 0 613200 -389.41379 -389.41379 -0.00058593832 -0.0068748851 0.010262803 -0.0051457332 -389.41379 0 613300 -389.41379 -389.41379 -0.0011501893 -0.007637771 -0.0021092757 0.0062964787 -389.41379 0 613400 -389.41379 -389.41379 -1.2671482e-06 9.1620706e-08 -1.5911695e-06 -2.3018957e-06 -389.41379 0 613500 -389.41379 -389.41379 -2.9638233e-09 -3.1982957e-08 4.5567505e-09 1.8534737e-08 -389.41379 0 613600 -389.41379 -389.41379 -3.7374682e-09 -3.3273187e-09 -5.2303183e-09 -2.6547677e-09 -389.41379 0 613700 -389.41379 -389.41379 -8.1510229e-09 -3.8812134e-09 -9.6891986e-09 -1.0882657e-08 -389.41379 0 613718 -389.41379 -389.41379 -1.3087951e-09 1.9167381e-09 -6.3916009e-10 -5.2039632e-09 -389.41379 0 Loop time of 0.801579 on 1 procs for 830 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413393263 -389.413786027 -389.413786027 Force two-norm initial, final = 0.144213 7.62162e-12 Force max component initial, final = 0.10499 6.17936e-12 Final line search alpha, max atom move = 1 6.17936e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69126 | 0.69126 | 0.69126 | 0.0 | 86.24 Neigh | 0.0049722 | 0.0049722 | 0.0049722 | 0.0 | 0.62 Comm | 0.020961 | 0.020961 | 0.020961 | 0.0 | 2.61 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.12 Other | | 0.08327 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613718 -389.36288 -389.36288 166.15127 118.12601 106.73902 273.58879 -389.36288 0 613800 -389.36485 -389.36485 -13.617536 -39.198944 -13.564277 11.910614 -389.36485 0 613900 -389.36487 -389.36487 0.68968049 0.90263615 0.87533821 0.29106712 -389.36487 0 614000 -389.36487 -389.36487 0.082191542 0.10072424 -0.017459321 0.16330971 -389.36487 0 614100 -389.36487 -389.36487 -0.16376768 -0.18068556 -0.1328785 -0.17773899 -389.36487 0 614196 -389.36487 -389.36487 0.00030071784 0.0024992184 0.00029149483 -0.0018885597 -389.36487 0 Loop time of 0.539245 on 1 procs for 478 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362880851 -389.364866852 -389.364866852 Force two-norm initial, final = 0.415936 4.10385e-06 Force max component initial, final = 0.324864 2.96835e-06 Final line search alpha, max atom move = 1 2.96835e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45157 | 0.45157 | 0.45157 | 0.0 | 83.74 Neigh | 0.031608 | 0.031608 | 0.031608 | 0.0 | 5.86 Comm | 0.013761 | 0.013761 | 0.013761 | 0.0 | 2.55 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.10 Other | | 0.04168 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614196 -389.28432 -389.28432 240.73856 137.09184 89.522402 495.60143 -389.28432 0 614200 -389.28589 -389.28589 -182.21156 -445.65932 -583.61848 482.64311 -389.28589 0 614300 -389.28838 -389.28838 -8.5190911 -4.3006454 -0.59219018 -20.664438 -389.28838 0 614400 -389.28839 -389.28839 0.020815107 0.057861623 0.22083989 -0.2162562 -389.28839 0 614500 -389.28839 -389.28839 -0.15763395 -0.32601865 0.10698941 -0.25387262 -389.28839 0 614600 -389.28839 -389.28839 0.020549381 0.0192055 0.022374672 0.020067972 -389.28839 0 614634 -389.28839 -389.28839 -0.00026119852 -0.0073112764 -0.00014496727 0.0066726481 -389.28839 0 Loop time of 0.366946 on 1 procs for 438 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 = -389.284324671 -389.288393132 -389.288393132 Force two-norm initial, final = 0.668213 1.39872e-05 Force max component initial, final = 0.588602 8.68674e-06 Final line search alpha, max atom move = 1 8.68674e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29732 | 0.29732 | 0.29732 | 0.0 | 81.03 Neigh | 0.019741 | 0.019741 | 0.019741 | 0.0 | 5.38 Comm | 0.01214 | 0.01214 | 0.01214 | 0.0 | 3.31 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.13 Other | | 0.03717 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614634 -389.18473 -389.18473 328.76085 168.62584 134.35025 683.30647 -389.18473 0 614700 -389.19097 -389.19097 1.7697338 -1.6464881 6.2115308 0.74415882 -389.19097 0 614800 -389.19112 -389.19112 -0.15852583 0.94568653 -1.7458558 0.32459183 -389.19112 0 614900 -389.19112 -389.19112 0.89048878 1.8175723 0.3608357 0.49305836 -389.19112 0 615000 -389.19112 -389.19112 -0.0069627703 0.16089021 0.18402652 -0.36580504 -389.19112 0 615100 -389.19112 -389.19112 0.0027265996 0.019441839 -0.012199793 0.00093775305 -389.19112 0 615200 -389.19112 -389.19112 -4.496103e-05 0.00095164717 -0.00088708955 -0.0001994407 -389.19112 0 615204 -389.19112 -389.19112 -7.5995314e-05 0.00015811951 -0.0010062829 0.00062017748 -389.19112 0 Loop time of 0.500477 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 = -389.184732147 -389.191121097 -389.191121097 Force two-norm initial, final = 0.904181 1.93587e-06 Force max component initial, final = 0.811768 1.19588e-06 Final line search alpha, max atom move = 1 1.19588e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39573 | 0.39573 | 0.39573 | 0.0 | 79.07 Neigh | 0.035446 | 0.035446 | 0.035446 | 0.0 | 7.08 Comm | 0.017465 | 0.017465 | 0.017465 | 0.0 | 3.49 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.13 Other | | 0.05105 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615204 -389.07373 -389.07373 332.57781 147.273 80.638612 769.82182 -389.07373 0 615300 -389.08141 -389.08141 -6.0884164 -3.7146992 1.8611205 -16.411671 -389.08141 0 615400 -389.08148 -389.08148 5.3024652 10.833619 -0.72541479 5.7991913 -389.08148 0 615500 -389.08148 -389.08148 -0.080155005 0.11264513 -0.29993243 -0.053177714 -389.08148 0 615600 -389.08148 -389.08148 0.0081695466 -0.13742697 0.45913439 -0.29719878 -389.08148 0 615700 -389.08148 -389.08148 0.0001232271 -0.007729464 0.0010369556 0.0070621897 -389.08148 0 615800 -389.08148 -389.08148 -0.0053511759 -0.0026969004 -0.00016280156 -0.013193826 -389.08148 0 615900 -389.08148 -389.08148 0.00074781389 0.0026411344 0.00080590005 -0.0012035927 -389.08148 0 616000 -389.08148 -389.08148 -6.1051871e-07 -8.3876183e-06 1.751563e-06 4.8044992e-06 -389.08148 0 616100 -389.08148 -389.08148 -1.0201145e-07 -9.7113691e-08 -8.0574923e-08 -1.2834574e-07 -389.08148 0 616200 -389.08148 -389.08148 -1.9546162e-08 -4.5572284e-08 8.5826754e-09 -2.1648878e-08 -389.08148 0 616279 -389.08148 -389.08148 1.3300989e-10 -1.1827261e-08 8.1312567e-09 4.0950339e-09 -389.08148 0 Loop time of 1.35836 on 1 procs for 1075 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.073734303 -389.081477325 -389.081477325 Force two-norm initial, final = 0.989713 1.81728e-11 Force max component initial, final = 0.91492 1.40654e-11 Final line search alpha, max atom move = 1 1.40654e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0943 | 1.0943 | 1.0943 | 0.0 | 80.56 Neigh | 0.053459 | 0.053459 | 0.053459 | 0.0 | 3.94 Comm | 0.030366 | 0.030366 | 0.030366 | 0.0 | 2.24 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.09 Other | | 0.1788 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616279 -388.96182 -388.96182 358.43844 170.3436 89.3153 815.65643 -388.96182 0 616300 -388.96957 -388.96957 0.6710818 -10.169203 -35.17681 47.359259 -388.96957 0 616400 -388.97081 -388.97081 -0.52240546 0.12968308 1.9636871 -3.6605866 -388.97081 0 616500 -388.97083 -388.97083 0.10131699 0.18777125 -0.2305154 0.34669512 -388.97083 0 616600 -388.97083 -388.97083 -0.43489397 -0.40790349 -0.16949806 -0.72728036 -388.97083 0 616700 -388.97083 -388.97083 0.098704771 0.29053811 0.030125814 -0.024549607 -388.97083 0 616800 -388.97083 -388.97083 0.0061001926 -0.006865966 0.0066736695 0.018492874 -388.97083 0 616900 -388.97083 -388.97083 -0.0010652941 -0.0034045126 -0.0031713755 0.0033800057 -388.97083 0 617000 -388.97083 -388.97083 1.8915361e-05 2.4395284e-05 1.49479e-05 1.7402899e-05 -388.97083 0 617100 -388.97083 -388.97083 -8.2876489e-06 -8.3210166e-06 -7.9106673e-06 -8.631263e-06 -388.97083 0 617116 -388.97083 -388.97083 1.0275921e-06 1.0979747e-06 9.3694961e-07 1.047852e-06 -388.97083 0 Loop time of 0.842655 on 1 procs for 837 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.961821978 -388.970832597 -388.970832597 Force two-norm initial, final = 1.04584 2.13495e-09 Force max component initial, final = 0.969866 1.3066e-09 Final line search alpha, max atom move = 1 1.3066e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68056 | 0.68056 | 0.68056 | 0.0 | 80.76 Neigh | 0.052897 | 0.052897 | 0.052897 | 0.0 | 6.28 Comm | 0.035874 | 0.035874 | 0.035874 | 0.0 | 4.26 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.09 Other | | 0.07241 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617116 -388.9301 -388.9301 191.72664 30.787013 139.1427 405.2502 -388.9301 0 617200 -388.93214 -388.93214 4.2937388 3.7346931 0.98189549 8.1646279 -388.93214 0 617300 -388.93219 -388.93219 -0.88619205 -1.0683848 -0.49280229 -1.097389 -388.93219 0 617400 -388.93219 -388.93219 0.0035982245 0.020805127 -0.027883043 0.01787259 -388.93219 0 617497 -388.93219 -388.93219 6.1182804e-05 -0.00017751971 0.00092357249 -0.00056250437 -388.93219 0 Loop time of 0.602356 on 1 procs for 381 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.930102645 -388.932190717 -388.932190717 Force two-norm initial, final = 0.525719 5.84839e-06 Force max component initial, final = 0.482199 1.51886e-06 Final line search alpha, max atom move = 1 1.51886e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43966 | 0.43966 | 0.43966 | 0.0 | 72.99 Neigh | 0.064218 | 0.064218 | 0.064218 | 0.0 | 10.66 Comm | 0.026564 | 0.026564 | 0.026564 | 0.0 | 4.41 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.06 Other | | 0.07151 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617497 -388.82828 -388.82828 490.23149 383.07569 179.20033 908.41845 -388.82828 0 617500 -388.82977 -388.82977 859.03149 833.59814 774.89334 968.60298 -388.82977 0 617600 -388.83903 -388.83903 -8.5238413 -8.6301804 -8.9207987 -8.0205448 -388.83903 0 617700 -388.83942 -388.83942 -3.2720582 -4.0880753 -2.8054239 -2.9226756 -388.83942 0 617800 -388.83943 -388.83943 -0.36274149 -1.0996378 -0.3546969 0.36611021 -388.83943 0 617900 -388.83943 -388.83943 -0.020074175 -2.1052015e-06 -0.005093816 -0.055126604 -388.83943 0 618000 -388.83943 -388.83943 -0.035355044 -0.021746968 -0.08001086 -0.0043073023 -388.83943 0 618100 -388.83943 -388.83943 -0.002283897 -0.0097730925 -0.0073514294 0.010272831 -388.83943 0 618200 -388.83943 -388.83943 -0.00046481474 -0.0011776392 -0.0019294456 0.0017126406 -388.83943 0 618300 -388.83943 -388.83943 -8.2701141e-05 -0.00012011018 -0.00010670383 -2.1289405e-05 -388.83943 0 618400 -388.83943 -388.83943 -7.5413834e-09 6.1388134e-08 -3.2060061e-08 -5.1952223e-08 -388.83943 0 618500 -388.83943 -388.83943 -4.0611376e-10 -9.3220889e-10 -8.564695e-09 8.2785626e-09 -388.83943 0 618559 -388.83943 -388.83943 -2.459318e-09 -4.3779347e-09 -3.491082e-09 4.9106263e-10 -388.83943 0 Loop time of 1.08766 on 1 procs for 1062 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.828278132 -388.839431812 -388.839431812 Force two-norm initial, final = 1.23425 7.27818e-12 Force max component initial, final = 1.08137 5.21559e-12 Final line search alpha, max atom move = 1 5.21559e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85257 | 0.85257 | 0.85257 | 0.0 | 78.39 Neigh | 0.076588 | 0.076588 | 0.076588 | 0.0 | 7.04 Comm | 0.04011 | 0.04011 | 0.04011 | 0.0 | 3.69 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.013666 | 0.013666 | 0.013666 | 0.0 | 1.26 Other | | 0.1045 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618559 -388.75451 -388.75451 283.26746 197.04632 37.863857 614.8922 -388.75451 0 618600 -388.76087 -388.76087 36.825789 28.652784 14.406706 67.417877 -388.76087 0 618700 -388.76159 -388.76159 -0.11435013 -1.4776746 -3.6627963 4.7974205 -388.76159 0 618800 -388.76161 -388.76161 0.060907707 0.88407144 -1.1391933 0.43784501 -388.76161 0 618900 -388.76161 -388.76161 0.082395026 0.11223027 0.11658544 0.018369365 -388.76161 0 619000 -388.76161 -388.76161 -0.00034068641 -0.0015191637 -0.0060118831 0.0065089875 -388.76161 0 619100 -388.76161 -388.76161 -0.00014195933 -1.4197238e-05 -0.00035304348 -5.8637264e-05 -388.76161 0 619200 -388.76161 -388.76161 -1.38213e-05 -1.6399314e-05 -1.19636e-05 -1.3100986e-05 -388.76161 0 619300 -388.76161 -388.76161 1.4454476e-08 -5.5740515e-08 9.4077984e-08 5.0259582e-09 -388.76161 0 619400 -388.76161 -388.76161 -1.8504963e-08 -1.9126679e-08 -2.076163e-08 -1.562658e-08 -388.76161 0 619460 -388.76161 -388.76161 8.0146772e-09 9.9915014e-09 8.6172154e-09 5.4353149e-09 -388.76161 0 Loop time of 0.626661 on 1 procs for 901 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.75450753 -388.761606851 -388.761606851 Force two-norm initial, final = 0.807396 1.78278e-11 Force max component initial, final = 0.732618 1.19124e-11 Final line search alpha, max atom move = 1 1.19124e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50701 | 0.50701 | 0.50701 | 0.0 | 80.91 Neigh | 0.038275 | 0.038275 | 0.038275 | 0.0 | 6.11 Comm | 0.020961 | 0.020961 | 0.020961 | 0.0 | 3.34 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.12 Other | | 0.0595 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619460 -388.6941 -388.6941 226.73237 180.83363 5.1053992 494.25809 -388.6941 0 619500 -388.69949 -388.69949 4.3756003 -2.6015142 9.887934 5.8403811 -388.69949 0 619600 -388.70018 -388.70018 1.7555739 2.3043272 1.6838227 1.2785717 -388.70018 0 619700 -388.70019 -388.70019 0.1108607 -1.2476305 -0.5210791 2.1012917 -388.70019 0 619800 -388.70019 -388.70019 -0.035153536 -0.082679415 -0.027027572 0.004246379 -388.70019 0 619900 -388.70019 -388.70019 -0.015004313 -0.022329874 -0.013950538 -0.0087325272 -388.70019 0 620000 -388.70019 -388.70019 -0.0015985002 -0.0017130477 -0.001213807 -0.0018686459 -388.70019 0 620100 -388.70019 -388.70019 -8.5922975e-06 7.9745767e-05 -3.3354476e-06 -0.00010218721 -388.70019 0 620200 -388.70019 -388.70019 -1.5504986e-07 2.0741113e-06 -2.9149358e-06 3.7567487e-07 -388.70019 0 620300 -388.70019 -388.70019 6.1350094e-09 6.7129537e-09 1.6791237e-08 -5.0991626e-09 -388.70019 0 620330 -388.70019 -388.70019 1.6661224e-09 1.4135818e-09 1.638987e-09 1.9457984e-09 -388.70019 0 Loop time of 0.796282 on 1 procs for 870 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69409525 -388.700186387 -388.700186387 Force two-norm initial, final = 0.658433 7.0967e-12 Force max component initial, final = 0.589303 2.31962e-12 Final line search alpha, max atom move = 1 2.31962e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67303 | 0.67303 | 0.67303 | 0.0 | 84.52 Neigh | 0.015855 | 0.015855 | 0.015855 | 0.0 | 1.99 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 2.31 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.09 Other | | 0.08807 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620330 -388.6514 -388.6514 181.10078 194.45134 -8.0985549 356.94955 -388.6514 0 620400 -388.65606 -388.65606 -0.96550426 5.7131179 -1.0013301 -7.6083006 -388.65606 0 620500 -388.65635 -388.65635 6.5258928 7.6223332 6.2762438 5.6791013 -388.65635 0 620600 -388.65637 -388.65637 0.063689468 0.14787864 0.080708271 -0.03751851 -388.65637 0 620700 -388.65637 -388.65637 0.8290541 0.66969335 0.99475519 0.82271376 -388.65637 0 620800 -388.65637 -388.65637 0.00034569422 -0.0071581561 0.0035840708 0.004611168 -388.65637 0 620812 -388.65637 -388.65637 0.0010851024 -0.014519867 0.0092520608 0.0085231135 -388.65637 0 Loop time of 0.595041 on 1 procs for 482 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651404191 -388.656365512 -388.656365512 Force two-norm initial, final = 0.508982 2.3124e-05 Force max component initial, final = 0.425898 1.73355e-05 Final line search alpha, max atom move = 1 1.73355e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43815 | 0.43815 | 0.43815 | 0.0 | 73.63 Neigh | 0.10334 | 0.10334 | 0.10334 | 0.0 | 17.37 Comm | 0.014517 | 0.014517 | 0.014517 | 0.0 | 2.44 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.03842 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620812 -388.62549 -388.62549 192.10821 297.98999 -12.86478 291.19942 -388.62549 0 620900 -388.62905 -388.62905 5.0427746 4.1552704 6.8379046 4.1351488 -388.62905 0 621000 -388.62912 -388.62912 0.43573356 3.9876519 3.5447295 -6.2251807 -388.62912 0 621100 -388.62913 -388.62913 0.0020585375 -0.018465255 0.0062779584 0.01836291 -388.62913 0 621200 -388.62913 -388.62913 0.0014411887 0.010863714 -0.015156712 0.008616564 -388.62913 0 621300 -388.62913 -388.62913 -1.7449553e-06 3.3093482e-05 -4.7826108e-05 9.4977596e-06 -388.62913 0 621383 -388.62913 -388.62913 9.9062407e-06 -1.735291e-07 2.4343302e-05 5.5489489e-06 -388.62913 0 Loop time of 0.440641 on 1 procs for 571 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 = -388.625490476 -388.629125339 -388.629125339 Force two-norm initial, final = 0.512982 3.05143e-08 Force max component initial, final = 0.355802 2.90923e-08 Final line search alpha, max atom move = 1 2.90923e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35106 | 0.35106 | 0.35106 | 0.0 | 79.67 Neigh | 0.03003 | 0.03003 | 0.03003 | 0.0 | 6.82 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 3.46 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.12 Other | | 0.04366 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621383 -388.61622 -388.61622 235.51248 330.3862 2.7183245 373.43293 -388.61622 0 621400 -388.61823 -388.61823 -17.661323 -47.623491 73.045105 -78.405582 -388.61823 0 621500 -388.61933 -388.61933 2.3306819 2.4767134 2.6704616 1.8448708 -388.61933 0 621600 -388.61935 -388.61935 0.32316721 0.65786199 0.09344344 0.21819619 -388.61935 0 621700 -388.61935 -388.61935 0.70852964 0.58456234 0.98074174 0.56028485 -388.61935 0 621800 -388.61935 -388.61935 -0.11169128 -0.15511674 -0.090410352 -0.089546753 -388.61935 0 621900 -388.61935 -388.61935 -0.36877599 0.050098306 -0.64552511 -0.51090117 -388.61935 0 622000 -388.61935 -388.61935 -0.066728155 -0.07223499 -0.067002214 -0.060947262 -388.61935 0 622100 -388.61935 -388.61935 0.00056737878 -0.0014314787 0.0042775509 -0.0011439358 -388.61935 0 622200 -388.61935 -388.61935 0.0011077957 -0.00011471237 0.0028554419 0.00058265746 -388.61935 0 622300 -388.61935 -388.61935 9.9891206e-05 0.0001132272 9.7289549e-05 8.9156874e-05 -388.61935 0 622379 -388.61935 -388.61935 -1.9030951e-07 -1.0414575e-07 -2.5302553e-07 -2.1375725e-07 -388.61935 0 Loop time of 0.883214 on 1 procs for 996 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616220147 -388.619348298 -388.619348298 Force two-norm initial, final = 0.604579 1.58307e-09 Force max component initial, final = 0.44616 4.8207e-10 Final line search alpha, max atom move = 1 4.8207e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73659 | 0.73659 | 0.73659 | 0.0 | 83.40 Neigh | 0.039589 | 0.039589 | 0.039589 | 0.0 | 4.48 Comm | 0.026431 | 0.026431 | 0.026431 | 0.0 | 2.99 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.11 Other | | 0.07944 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622379 -388.61654 -388.61654 86.898255 60.390606 -7.7420091 208.04617 -388.61654 0 622400 -388.61704 -388.61704 57.733163 37.704668 14.851565 120.64325 -388.61704 0 622500 -388.61748 -388.61748 -7.8449331 -8.0560542 -8.4297129 -7.0490322 -388.61748 0 622600 -388.61749 -388.61749 0.23792467 0.24562409 0.24809902 0.22005089 -388.61749 0 622700 -388.61749 -388.61749 0.1729286 0.11178224 0.13396086 0.27304271 -388.61749 0 622800 -388.61749 -388.61749 -0.0032842519 -0.0038253469 -0.0032230347 -0.0028043741 -388.61749 0 622900 -388.61749 -388.61749 -1.8649266e-08 1.3737929e-07 -2.4790029e-08 -1.6853706e-07 -388.61749 0 623000 -388.61749 -388.61749 -1.5190437e-07 -3.3782514e-07 -1.3265605e-07 1.4768063e-08 -388.61749 0 623051 -388.61749 -388.61749 1.1487798e-08 5.7375733e-09 1.5600574e-08 1.3125248e-08 -388.61749 0 Loop time of 0.61999 on 1 procs for 672 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 = -388.616538343 -388.617492398 -388.617492398 Force two-norm initial, final = 0.262332 2.73271e-11 Force max component initial, final = 0.248732 1.86623e-11 Final line search alpha, max atom move = 1 1.86623e-11 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45806 | 0.45806 | 0.45806 | 0.0 | 73.88 Neigh | 0.077984 | 0.077984 | 0.077984 | 0.0 | 12.58 Comm | 0.028384 | 0.028384 | 0.028384 | 0.0 | 4.58 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.11 Other | | 0.05472 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623051 -388.61912 -388.61912 48.949328 9.4938015 1.6019359 135.75225 -388.61912 0 623100 -388.61935 -388.61935 -3.9108766 -5.2803444 -5.8477192 -0.60456626 -388.61935 0 623200 -388.61942 -388.61942 -1.1084595 -2.9860955 -1.7165975 1.3773144 -388.61942 0 623300 -388.61943 -388.61943 -0.9800979 -2.6302344 -1.3109898 1.0009305 -388.61943 0 623400 -388.61943 -388.61943 -0.041008137 -0.059786968 -0.037577129 -0.025660315 -388.61943 0 623500 -388.61943 -388.61943 -0.031911061 -0.0068104624 -0.015644311 -0.073278411 -388.61943 0 623600 -388.61943 -388.61943 -0.0040333976 -0.0013209472 0.0084787949 -0.01925804 -388.61943 0 623700 -388.61943 -388.61943 0.014479167 0.01164673 0.01569795 0.016092821 -388.61943 0 623800 -388.61943 -388.61943 3.6988545e-05 -0.00016499486 -7.0295075e-05 0.00034625556 -388.61943 0 623876 -388.61943 -388.61943 1.1644593e-06 -3.3370052e-06 1.0537829e-05 -3.7074459e-06 -388.61943 0 Loop time of 0.63349 on 1 procs for 825 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619115564 -388.619431402 -388.619431402 Force two-norm initial, final = 0.163392 1.41712e-08 Force max component initial, final = 0.162371 1.26097e-08 Final line search alpha, max atom move = 1 1.26097e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51125 | 0.51125 | 0.51125 | 0.0 | 80.70 Neigh | 0.035777 | 0.035777 | 0.035777 | 0.0 | 5.65 Comm | 0.021634 | 0.021634 | 0.021634 | 0.0 | 3.42 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.13 Other | | 0.06385 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623876 -388.62302 -388.62302 -59.109075 -56.537563 19.205913 -139.99557 -388.62302 0 623900 -388.62343 -388.62343 48.046418 0.090185686 94.57833 49.470738 -388.62343 0 624000 -388.62357 -388.62357 -1.5890551 -0.8497046 -2.6005333 -1.3169275 -388.62357 0 624100 -388.62357 -388.62357 1.6289302 0.35732433 0.4511484 4.0783178 -388.62357 0 624200 -388.62357 -388.62357 -0.52441291 -1.1756245 0.16762225 -0.56523647 -388.62357 0 624300 -388.62357 -388.62357 0.65792108 0.43598818 0.5731128 0.96466225 -388.62357 0 624400 -388.62357 -388.62357 0.29985285 0.58426429 0.10206914 0.21322512 -388.62357 0 624500 -388.62357 -388.62357 0.21786511 0.22431884 0.36995945 0.059317049 -388.62357 0 624600 -388.62357 -388.62357 0.78605449 0.88324486 0.91139906 0.56351954 -388.62357 0 624700 -388.62357 -388.62357 0.0056438191 -0.015566803 0.008898245 0.023600015 -388.62357 0 624800 -388.62357 -388.62357 0.0030996567 0.0065429362 -0.002481906 0.00523794 -388.62357 0 624900 -388.62357 -388.62357 0.0081827498 0.0012317788 0.0090523727 0.014264098 -388.62357 0 625000 -388.62357 -388.62357 -2.4394067e-07 -9.5470635e-07 -3.1779497e-07 5.4067931e-07 -388.62357 0 625100 -388.62357 -388.62357 1.613132e-09 -1.0114135e-08 -1.5324269e-08 3.02778e-08 -388.62357 0 625185 -388.62357 -388.62357 1.3074898e-09 1.4155732e-09 5.2607883e-09 -2.753892e-09 -388.62357 0 Loop time of 1.47044 on 1 procs for 1309 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623024528 -388.623571513 -388.623571513 Force two-norm initial, final = 0.187033 7.57647e-12 Force max component initial, final = 0.167504 6.29256e-12 Final line search alpha, max atom move = 1 6.29256e-12 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2836 | 1.2836 | 1.2836 | 0.0 | 87.30 Neigh | 0.014353 | 0.014353 | 0.014353 | 0.0 | 0.98 Comm | 0.034732 | 0.034732 | 0.034732 | 0.0 | 2.36 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.08 Other | | 0.1363 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14144 ave 14144 max 14144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14144 Ave neighs/atom = 121.931 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625185 -388.63181 -388.63181 -214.42994 -323.5087 38.647664 -358.42878 -388.63181 0 625200 -388.63381 -388.63381 22.1567 95.262824 -9.455473 -19.337251 -388.63381 0 625300 -388.63527 -388.63527 -12.959054 16.608023 1.2037743 -56.68896 -388.63527 0 625400 -388.63557 -388.63557 -0.16273831 -1.1911172 -0.89708646 1.5999887 -388.63557 0 625500 -388.6356 -388.6356 -0.5647286 0.61498119 0.22563692 -2.5348039 -388.6356 0 625600 -388.63562 -388.63562 1.980875 0.30459334 2.3606906 3.2773412 -388.63562 0 625700 -388.63562 -388.63562 -0.057335509 -0.066998121 -0.064143523 -0.040864882 -388.63562 0 625791 -388.63562 -388.63562 0.00056252847 0.00061513228 -1.8809955e-05 0.0010912631 -388.63562 0 Loop time of 0.464504 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 = -388.631808126 -388.635616374 -388.635616374 Force two-norm initial, final = 0.587981 3.41432e-06 Force max component initial, final = 0.428755 1.30558e-06 Final line search alpha, max atom move = 1 1.30558e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34277 | 0.34277 | 0.34277 | 0.0 | 73.79 Neigh | 0.062922 | 0.062922 | 0.062922 | 0.0 | 13.55 Comm | 0.017068 | 0.017068 | 0.017068 | 0.0 | 3.67 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.12 Other | | 0.04108 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 202 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625791 -388.66502 -388.66502 -138.58279 -224.76329 20.29408 -211.27916 -388.66502 0 625800 -388.66668 -388.66668 -229.73498 -255.13879 -39.478711 -394.58744 -388.66668 0 625900 -388.67025 -388.67025 20.060818 6.5093899 16.898466 36.774599 -388.67025 0 626000 -388.67063 -388.67063 -2.6196623 -1.6944546 -4.3047408 -1.8597915 -388.67063 0 626100 -388.67064 -388.67064 0.14545321 -0.27129521 0.19581638 0.51183845 -388.67064 0 626200 -388.67064 -388.67064 0.1027135 0.16917735 0.038221751 0.10074139 -388.67064 0 626300 -388.67064 -388.67064 0.038316653 -0.0049548793 0.056792893 0.063111944 -388.67064 0 626400 -388.67064 -388.67064 0.037900796 0.041095083 0.039128173 0.033479132 -388.67064 0 626500 -388.67064 -388.67064 -0.0077198878 -0.0052501023 -0.014711386 -0.0031981755 -388.67064 0 626600 -388.67064 -388.67064 -0.0025139432 -0.0019179241 -0.0024677896 -0.0031561158 -388.67064 0 626700 -388.67064 -388.67064 0.00023417752 -0.001080366 0.00027330339 0.0015095952 -388.67064 0 626800 -388.67064 -388.67064 2.6478247e-07 1.345734e-06 7.0859447e-07 -1.2599811e-06 -388.67064 0 626900 -388.67064 -388.67064 3.703814e-08 -2.6435872e-07 -8.3894133e-08 4.5936727e-07 -388.67064 0 626944 -388.67064 -388.67064 2.8622596e-08 8.1199137e-10 -2.091136e-08 1.0596716e-07 -388.67064 0 Loop time of 0.821578 on 1 procs for 1153 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 = -388.665015987 -388.670642123 -388.670642123 Force two-norm initial, final = 0.387522 1.33224e-10 Force max component initial, final = 0.268514 1.26631e-10 Final line search alpha, max atom move = 1 1.26631e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66482 | 0.66482 | 0.66482 | 0.0 | 80.92 Neigh | 0.049337 | 0.049337 | 0.049337 | 0.0 | 6.01 Comm | 0.028301 | 0.028301 | 0.028301 | 0.0 | 3.44 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.12 Other | | 0.07791 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626944 -388.71917 -388.71917 -141.94837 -137.00069 5.916343 -294.76076 -388.71917 0 627000 -388.72396 -388.72396 67.337756 109.73954 88.483651 3.7900783 -388.72396 0 627100 -388.72463 -388.72463 1.5219133 -0.48709904 3.0405472 2.0122918 -388.72463 0 627200 -388.72463 -388.72463 1.1175179 0.97624201 2.2200632 0.15624849 -388.72463 0 627300 -388.72463 -388.72463 2.6885242 3.0357413 3.0796877 1.9501437 -388.72463 0 627400 -388.72463 -388.72463 -0.073393099 -0.22711023 -0.27648117 0.28341211 -388.72463 0 627500 -388.72463 -388.72463 -0.34018572 -0.28575416 -0.23895722 -0.49584578 -388.72463 0 627600 -388.72463 -388.72463 0.02047293 -0.1303897 -0.002735137 0.19454362 -388.72463 0 627700 -388.72463 -388.72463 0.019449784 0.024605512 0.0015722897 0.03217155 -388.72463 0 627800 -388.72463 -388.72463 0.0005739615 -0.0035420695 0.010780965 -0.0055170113 -388.72463 0 627900 -388.72463 -388.72463 5.2122497e-07 -0.00017586446 8.2503225e-05 9.4924913e-05 -388.72463 0 628000 -388.72463 -388.72463 -1.0468228e-08 1.8815023e-07 -3.4636669e-08 -1.8491824e-07 -388.72463 0 628100 -388.72463 -388.72463 -8.0723296e-08 -9.7902432e-08 -5.9707876e-08 -8.455958e-08 -388.72463 0 628148 -388.72463 -388.72463 -7.3525858e-08 -1.112022e-07 -8.0843192e-08 -2.8532179e-08 -388.72463 0 Loop time of 0.982144 on 1 procs for 1204 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.719171089 -388.724629291 -388.724629291 Force two-norm initial, final = 0.415631 1.68468e-10 Force max component initial, final = 0.351769 1.32611e-10 Final line search alpha, max atom move = 1 1.32611e-10 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79868 | 0.79868 | 0.79868 | 0.0 | 81.32 Neigh | 0.04128 | 0.04128 | 0.04128 | 0.0 | 4.20 Comm | 0.035395 | 0.035395 | 0.035395 | 0.0 | 3.60 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.11 Other | | 0.1055 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 124 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628148 -388.7902 -388.7902 -212.61681 -170.09308 -57.749818 -410.00754 -388.7902 0 628200 -388.79571 -388.79571 72.595067 76.872166 -1.2675544 142.18059 -388.79571 0 628300 -388.79601 -388.79601 -1.2464669 2.2583346 -2.7032542 -3.294481 -388.79601 0 628400 -388.79602 -388.79602 -2.2654502 -2.4966681 -3.292505 -1.0071776 -388.79602 0 628500 -388.79603 -388.79603 -0.46032193 1.443624 -0.59995461 -2.2246352 -388.79603 0 628600 -388.79603 -388.79603 0.32994102 0.14119231 0.23068062 0.61795012 -388.79603 0 628700 -388.79603 -388.79603 0.0016233064 -0.0012137799 0.00018297174 0.0059007273 -388.79603 0 628726 -388.79603 -388.79603 0.0071327938 0.0073715368 0.0070402987 0.0069865459 -388.79603 0 Loop time of 0.690244 on 1 procs for 578 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 = -388.790198969 -388.796030448 -388.796030448 Force two-norm initial, final = 0.566524 1.58066e-05 Force max component initial, final = 0.488943 8.78545e-06 Final line search alpha, max atom move = 1 8.78545e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56004 | 0.56004 | 0.56004 | 0.0 | 81.14 Neigh | 0.055877 | 0.055877 | 0.055877 | 0.0 | 8.10 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 2.15 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.09 Other | | 0.05879 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628726 -388.8745 -388.8745 -295.76181 -236.69162 -133.95732 -516.63649 -388.8745 0 628800 -388.88143 -388.88143 58.453362 32.702972 50.31561 92.341504 -388.88143 0 628900 -388.88158 -388.88158 -0.091978479 -0.0093044157 -1.6119069 1.3452759 -388.88158 0 629000 -388.88158 -388.88158 0.51629323 2.2000725 -0.87094576 0.21975294 -388.88158 0 629100 -388.88158 -388.88158 -0.064955536 -0.074036293 0.0332085 -0.15403881 -388.88158 0 629200 -388.88158 -388.88158 -5.3333234e-05 4.4601114e-05 2.1745828e-05 -0.00022634664 -388.88158 0 629300 -388.88158 -388.88158 -7.3245799e-06 -2.4527348e-05 -1.782844e-06 4.3364526e-06 -388.88158 0 629332 -388.88158 -388.88158 -0.0001115809 -0.00013769426 -0.00011225606 -8.4792365e-05 -388.88158 0 Loop time of 0.507638 on 1 procs for 606 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.874500622 -388.881580384 -388.881580384 Force two-norm initial, final = 0.732716 2.37087e-07 Force max component initial, final = 0.615716 1.64002e-07 Final line search alpha, max atom move = 1 1.64002e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39464 | 0.39464 | 0.39464 | 0.0 | 77.74 Neigh | 0.0439 | 0.0439 | 0.0439 | 0.0 | 8.65 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 3.54 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.12 Other | | 0.05043 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629332 -388.97327 -388.97327 -397.34727 -350.90236 -164.23748 -676.90197 -388.97327 0 629400 -388.9837 -388.9837 -62.544837 -34.409614 -98.996321 -54.228576 -388.9837 0 629500 -388.9841 -388.9841 -4.4004827 -20.279561 9.7907386 -2.7126256 -388.9841 0 629600 -388.98414 -388.98414 0.058210592 -0.066859464 0.20975009 0.031741147 -388.98414 0 629700 -388.98414 -388.98414 -0.17565473 0.19030219 -0.31592764 -0.40133874 -388.98414 0 629800 -388.98414 -388.98414 0.056926176 0.072892274 0.034684409 0.063201845 -388.98414 0 629900 -388.98414 -388.98414 0.00048590963 0.00048647498 0.00051886211 0.00045239178 -388.98414 0 630000 -388.98414 -388.98414 1.563418e-05 2.0018113e-05 7.1110055e-05 -4.4225629e-05 -388.98414 0 630100 -388.98414 -388.98414 -9.9185056e-07 -1.1816322e-06 -8.4204206e-07 -9.5187739e-07 -388.98414 0 630200 -388.98414 -388.98414 1.5112358e-08 1.2397426e-08 2.3150276e-08 9.7893707e-09 -388.98414 0 630300 -388.98414 -388.98414 4.5484148e-09 1.5459909e-08 6.4175233e-09 -8.2321882e-09 -388.98414 0 630359 -388.98414 -388.98414 -1.6951655e-12 -3.8859725e-10 -1.1133738e-09 1.4968856e-09 -388.98414 0 Loop time of 0.861109 on 1 procs for 1027 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 = -388.973266903 -388.984144379 -388.984144379 Force two-norm initial, final = 0.967882 3.54025e-12 Force max component initial, final = 0.806156 1.78282e-12 Final line search alpha, max atom move = 1 1.78282e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71517 | 0.71517 | 0.71517 | 0.0 | 83.05 Neigh | 0.039842 | 0.039842 | 0.039842 | 0.0 | 4.63 Comm | 0.025795 | 0.025795 | 0.025795 | 0.0 | 3.00 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.12 Other | | 0.07908 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14326 Ave neighs/atom = 123.5 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630359 -389.09297 -389.09297 -408.34125 -253.13195 -110.1146 -861.7772 -389.09297 0 630400 -389.10308 -389.10308 22.975046 -21.104393 68.57118 21.45835 -389.10308 0 630500 -389.10382 -389.10382 1.4764312 3.372573 -0.42791598 1.4846366 -389.10382 0 630600 -389.10384 -389.10384 -0.020668165 0.043103152 0.38269372 -0.48780137 -389.10384 0 630700 -389.10384 -389.10384 -0.24953064 0.15069859 -0.74292139 -0.15636913 -389.10384 0 630800 -389.10384 -389.10384 0.013950003 -0.066806413 0.13783147 -0.029175047 -389.10384 0 630900 -389.10384 -389.10384 4.1002871e-06 -8.075482e-06 9.0717674e-06 1.1304576e-05 -389.10384 0 630951 -389.10384 -389.10384 -7.5542581e-07 -1.3227778e-06 -1.1363226e-06 1.9282291e-07 -389.10384 0 Loop time of 0.472919 on 1 procs for 592 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.092965561 -389.103843237 -389.103843237 Force two-norm initial, final = 1.11804 4.8107e-09 Force max component initial, final = 1.02534 1.5725e-09 Final line search alpha, max atom move = 1 1.5725e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39063 | 0.39063 | 0.39063 | 0.0 | 82.60 Neigh | 0.025601 | 0.025601 | 0.025601 | 0.0 | 5.41 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 3.08 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.11 Other | | 0.04148 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630951 -389.21655 -389.21655 -348.75905 -143.23452 -141.75467 -761.28795 -389.21655 0 631000 -389.2248 -389.2248 17.658886 20.64503 6.3159318 26.015695 -389.2248 0 631100 -389.2251 -389.2251 0.18643153 -2.5875396 -0.46533702 3.6121713 -389.2251 0 631200 -389.22512 -389.22512 -0.25390152 -0.74970774 0.21523672 -0.22723353 -389.22512 0 631300 -389.22512 -389.22512 -1.0373984 -2.0524185 -0.33635403 -0.72342273 -389.22512 0 631400 -389.22512 -389.22512 0.0065874377 0.030596126 -0.030254637 0.019420824 -389.22512 0 631500 -389.22512 -389.22512 0.00027347441 0.00028413979 0.00019124426 0.00034503917 -389.22512 0 631600 -389.22512 -389.22512 2.2949809e-05 3.7512516e-05 -3.6995475e-05 6.8332386e-05 -389.22512 0 631700 -389.22512 -389.22512 1.0034948e-06 -1.5039492e-06 1.1886503e-06 3.3257832e-06 -389.22512 0 631739 -389.22512 -389.22512 3.3934665e-08 -4.6360721e-08 1.1991961e-07 2.824511e-08 -389.22512 0 Loop time of 0.654985 on 1 procs for 788 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.216547859 -389.225117996 -389.225117996 Force two-norm initial, final = 0.982481 1.66803e-10 Force max component initial, final = 0.905094 1.425e-10 Final line search alpha, max atom move = 1 1.425e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49085 | 0.49085 | 0.49085 | 0.0 | 74.94 Neigh | 0.06692 | 0.06692 | 0.06692 | 0.0 | 10.22 Comm | 0.020576 | 0.020576 | 0.020576 | 0.0 | 3.14 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.12 Other | | 0.07571 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631739 -389.32956 -389.32956 -257.28137 -76.545426 -92.933541 -602.36515 -389.32956 0 631800 -389.33548 -389.33548 3.9895893 4.072163 4.3768993 3.5197055 -389.33548 0 631900 -389.33558 -389.33558 -0.072961872 0.96790393 0.64450764 -1.8312972 -389.33558 0 632000 -389.33559 -389.33559 0.20274772 0.21663273 0.19976474 0.19184568 -389.33559 0 632100 -389.33559 -389.33559 0.12256621 0.1173426 0.13260166 0.11775437 -389.33559 0 632200 -389.33559 -389.33559 0.00013238032 0.00021533259 -2.4772731e-05 0.0002065811 -389.33559 0 632300 -389.33559 -389.33559 0.00020165285 0.00010549911 0.000387015 0.00011244445 -389.33559 0 632400 -389.33559 -389.33559 1.7288783e-05 2.2597579e-05 9.6691742e-06 1.9599595e-05 -389.33559 0 632500 -389.33559 -389.33559 -2.069242e-06 -3.576897e-06 -1.015209e-06 -1.61562e-06 -389.33559 0 632600 -389.33559 -389.33559 3.0913392e-08 1.930257e-08 2.9786121e-08 4.3651483e-08 -389.33559 0 632624 -389.33559 -389.33559 -3.6000131e-09 -3.2727374e-09 4.4995235e-10 -7.9772544e-09 -389.33559 0 Loop time of 0.690794 on 1 procs for 885 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329557374 -389.335594822 -389.335594822 Force two-norm initial, final = 0.776786 1.34745e-11 Force max component initial, final = 0.715748 9.48038e-12 Final line search alpha, max atom move = 1 9.48038e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57714 | 0.57714 | 0.57714 | 0.0 | 83.55 Neigh | 0.027338 | 0.027338 | 0.027338 | 0.0 | 3.96 Comm | 0.021328 | 0.021328 | 0.021328 | 0.0 | 3.09 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.12 Other | | 0.06402 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632624 -389.4225 -389.4225 -205.65801 -65.087032 -93.004488 -458.88252 -389.4225 0 632700 -389.42658 -389.42658 -0.50021816 -2.3604093 -2.4796093 3.3393641 -389.42658 0 632800 -389.42664 -389.42664 0.37589433 0.35660239 0.28950014 0.48158047 -389.42664 0 632900 -389.42664 -389.42664 -0.12658004 0.62101458 -0.27305122 -0.72770347 -389.42664 0 633000 -389.42664 -389.42664 -0.090455635 -0.081210821 -0.10034089 -0.089815192 -389.42664 0 633090 -389.42664 -389.42664 0.00060319117 0.003524311 -0.0016108536 -0.00010388392 -389.42664 0 Loop time of 0.385186 on 1 procs for 466 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422501485 -389.426640522 -389.426640522 Force two-norm initial, final = 0.603485 4.78451e-06 Force max component initial, final = 0.54504 4.18391e-06 Final line search alpha, max atom move = 1 4.18391e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30249 | 0.30249 | 0.30249 | 0.0 | 78.53 Neigh | 0.034001 | 0.034001 | 0.034001 | 0.0 | 8.83 Comm | 0.012919 | 0.012919 | 0.012919 | 0.0 | 3.35 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.11 Other | | 0.03528 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 89 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633090 -389.49211 -389.49211 -125.51038 -6.8437694 -97.07393 -272.61345 -389.49211 0 633100 -389.49375 -389.49375 -23.686688 -118.73639 -45.646054 93.322375 -389.49375 0 633200 -389.49402 -389.49402 -2.0274046 -2.5631067 -2.4581916 -1.0609157 -389.49402 0 633300 -389.49402 -389.49402 -0.10442999 0.1388939 -0.31370706 -0.13847681 -389.49402 0 633400 -389.49402 -389.49402 -0.76066661 -1.1102052 -0.84170215 -0.33009249 -389.49402 0 633500 -389.49402 -389.49402 0.00043918751 0.002051702 0.0017478047 -0.0024819442 -389.49402 0 633600 -389.49402 -389.49402 -0.003010712 -0.0025990378 -0.003171305 -0.0032617933 -389.49402 0 633629 -389.49402 -389.49402 0.00036661752 0.00083952954 0.00027425502 -1.3931993e-05 -389.49402 0 Loop time of 0.377594 on 1 procs for 539 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 = -389.492108969 -389.494022527 -389.494022527 Force two-norm initial, final = 0.377666 1.371e-06 Force max component initial, final = 0.323687 9.96448e-07 Final line search alpha, max atom move = 1 9.96448e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30624 | 0.30624 | 0.30624 | 0.0 | 81.10 Neigh | 0.023158 | 0.023158 | 0.023158 | 0.0 | 6.13 Comm | 0.012444 | 0.012444 | 0.012444 | 0.0 | 3.30 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.13 Other | | 0.03515 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633629 -389.53016 -389.53016 -60.190314 63.797622 -31.233998 -213.13457 -389.53016 0 633700 -389.53075 -389.53075 -1.841964 -2.8502312 -5.9832752 3.3076144 -389.53075 0 633800 -389.53075 -389.53075 0.69440126 0.2205952 1.161238 0.70137055 -389.53075 0 633900 -389.53075 -389.53075 1.2253961 0.063708723 0.59166355 3.0208161 -389.53075 0 634000 -389.53075 -389.53075 -0.17567856 0.82843892 -2.7673108 1.4118362 -389.53075 0 634064 -389.53075 -389.53075 -0.13662722 -0.13414727 -0.17112927 -0.10460512 -389.53075 0 Loop time of 0.290946 on 1 procs for 435 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 = -389.530161482 -389.530754607 -389.530754607 Force two-norm initial, final = 0.277072 0.000296497 Force max component initial, final = 0.253013 0.000203137 Final line search alpha, max atom move = 1 0.000203137 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23967 | 0.23967 | 0.23967 | 0.0 | 82.38 Neigh | 0.014076 | 0.014076 | 0.014076 | 0.0 | 4.84 Comm | 0.0095417 | 0.0095417 | 0.0095417 | 0.0 | 3.28 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.12 Other | | 0.02723 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634064 -389.53281 -389.53281 61.367802 85.605279 36.528902 61.969224 -389.53281 0 634100 -389.53293 -389.53293 1.4056145 0.91635817 1.7502986 1.5501867 -389.53293 0 634200 -389.53293 -389.53293 0.037936976 0.070456147 -0.0026912826 0.046046063 -389.53293 0 634300 -389.53293 -389.53293 -0.051045023 -0.025440612 -0.038059901 -0.089634554 -389.53293 0 634400 -389.53293 -389.53293 -0.00014738494 -0.00064377458 -0.0012172922 0.0014189119 -389.53293 0 634500 -389.53293 -389.53293 -1.9345288e-07 -3.2184171e-07 -1.4268636e-07 -1.1583058e-07 -389.53293 0 634600 -389.53293 -389.53293 4.2519882e-08 4.0099725e-08 4.1981286e-08 4.5478633e-08 -389.53293 0 634609 -389.53293 -389.53293 -4.6649702e-09 -6.4894469e-09 -5.7095103e-09 -1.7959535e-09 -389.53293 0 Loop time of 0.362486 on 1 procs for 545 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.532810386 -389.532933528 -389.532933528 Force two-norm initial, final = 0.139406 1.17735e-11 Force max component initial, final = 0.101614 7.70312e-12 Final line search alpha, max atom move = 1 7.70312e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31301 | 0.31301 | 0.31301 | 0.0 | 86.35 Neigh | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.23 Comm | 0.01127 | 0.01127 | 0.01127 | 0.0 | 3.11 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.12 Other | | 0.0368 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 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 : 634609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634609 -389.50492 -389.50492 76.725244 41.515965 51.249171 137.4106 -389.50492 0 634700 -389.50559 -389.50559 -0.59628419 -0.96346901 3.9237779 -4.7491615 -389.50559 0 634800 -389.50559 -389.50559 0.042965987 -0.017379599 0.086478126 0.059799435 -389.50559 0 634900 -389.50559 -389.50559 0.031542023 0.10090653 -0.036737407 0.030456949 -389.50559 0 635000 -389.50559 -389.50559 0.00036148086 0.00070668042 0.003837783 -0.0034600208 -389.50559 0 635100 -389.50559 -389.50559 0.00024359745 -0.00069960378 -0.0001598516 0.0015902477 -389.50559 0 635176 -389.50559 -389.50559 5.0963219e-07 6.4456362e-08 2.016229e-06 -5.5178879e-07 -389.50559 0 Loop time of 0.395113 on 1 procs for 567 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504924255 -389.505587442 -389.505587442 Force two-norm initial, final = 0.206954 6.25213e-09 Force max component initial, final = 0.163118 2.39365e-09 Final line search alpha, max atom move = 1 2.39365e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33166 | 0.33166 | 0.33166 | 0.0 | 83.94 Neigh | 0.010955 | 0.010955 | 0.010955 | 0.0 | 2.77 Comm | 0.012798 | 0.012798 | 0.012798 | 0.0 | 3.24 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.12 Other | | 0.03914 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635176 -389.4554 -389.4554 107.25282 8.364528 74.425635 238.96831 -389.4554 0 635200 -389.45664 -389.45664 -3.1873012 -9.1214665 -3.2202121 2.7797749 -389.45664 0 635300 -389.45672 -389.45672 0.12480704 0.074242685 3.9653104 -3.665132 -389.45672 0 635400 -389.45672 -389.45672 -0.27926942 -0.30898744 -0.26635408 -0.26246674 -389.45672 0 635500 -389.45672 -389.45672 -0.0052860144 0.017854159 -0.0024966255 -0.031215576 -389.45672 0 635600 -389.45672 -389.45672 3.0274457e-05 -5.7729764e-05 -9.0893082e-05 0.00023944622 -389.45672 0 635686 -389.45672 -389.45672 3.9331634e-06 -3.7013432e-05 -5.5962183e-05 0.0001047751 -389.45672 0 Loop time of 0.34895 on 1 procs for 510 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455399074 -389.456719859 -389.456719859 Force two-norm initial, final = 0.328382 1.81913e-07 Force max component initial, final = 0.283708 1.24384e-07 Final line search alpha, max atom move = 1 1.24384e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29054 | 0.29054 | 0.29054 | 0.0 | 83.26 Neigh | 0.01282 | 0.01282 | 0.01282 | 0.0 | 3.67 Comm | 0.011291 | 0.011291 | 0.011291 | 0.0 | 3.24 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.13 Other | | 0.03373 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635686 -389.393 -389.393 133.20149 -26.29657 90.375755 335.52529 -389.393 0 635700 -389.39461 -389.39461 -1.0492899 8.7126791 2.2319655 -14.092514 -389.39461 0 635800 -389.39488 -389.39488 1.1160147 1.2710439 -0.10771433 2.1847146 -389.39488 0 635900 -389.39488 -389.39488 -0.9611614 -0.29170702 -0.87048766 -1.7212895 -389.39488 0 636000 -389.39488 -389.39488 -0.99974546 -1.6220007 -0.75808621 -0.6191495 -389.39488 0 636100 -389.39488 -389.39488 -0.087984536 -0.016576503 -0.10818824 -0.13918887 -389.39488 0 636200 -389.39488 -389.39488 -0.0076120295 -0.0079531565 -0.016797515 0.0019145829 -389.39488 0 636300 -389.39488 -389.39488 -0.0055891766 -0.0091343423 -0.0095017373 0.00186855 -389.39488 0 636400 -389.39488 -389.39488 -0.00035694268 0.0030478092 0.014261866 -0.018380503 -389.39488 0 636500 -389.39488 -389.39488 3.4112171e-05 3.6771096e-05 3.1213101e-05 3.4352315e-05 -389.39488 0 636600 -389.39488 -389.39488 3.4735397e-06 4.5996375e-06 3.2534819e-06 2.5674998e-06 -389.39488 0 636681 -389.39488 -389.39488 1.3011249e-08 1.2932336e-08 1.7262131e-08 8.8392796e-09 -389.39488 0 Loop time of 0.694662 on 1 procs for 995 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 = -389.392997633 -389.394884435 -389.394884435 Force two-norm initial, final = 0.443855 3.73453e-11 Force max component initial, final = 0.398403 2.05007e-11 Final line search alpha, max atom move = 1 2.05007e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58254 | 0.58254 | 0.58254 | 0.0 | 83.86 Neigh | 0.019449 | 0.019449 | 0.019449 | 0.0 | 2.80 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 3.29 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.12 Other | | 0.06878 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636681 -389.32695 -389.32695 125.40273 -56.398143 75.099556 357.50679 -389.32695 0 636700 -389.32859 -389.32859 7.1959163 1.7043851 -1.0113048 20.894669 -389.32859 0 636800 -389.32882 -389.32882 0.11734846 0.98628189 -0.14532017 -0.48891635 -389.32882 0 636900 -389.32883 -389.32883 0.75816917 0.86861632 1.4584665 -0.052575321 -389.32883 0 637000 -389.32883 -389.32883 1.0128228 2.0267337 -0.19678392 1.2085187 -389.32883 0 637080 -389.32883 -389.32883 -0.011199156 -0.039495937 0.0067145214 -0.00081605231 -389.32883 0 Loop time of 0.321776 on 1 procs for 399 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326947597 -389.328830349 -389.328830349 Force two-norm initial, final = 0.466297 8.62564e-05 Force max component initial, final = 0.424586 4.69215e-05 Final line search alpha, max atom move = 1 4.69215e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2514 | 0.2514 | 0.2514 | 0.0 | 78.13 Neigh | 0.028591 | 0.028591 | 0.028591 | 0.0 | 8.89 Comm | 0.010994 | 0.010994 | 0.010994 | 0.0 | 3.42 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.12 Other | | 0.03033 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637080 -389.26408 -389.26408 102.69476 -73.429152 57.298883 324.21454 -389.26408 0 637100 -389.26535 -389.26535 -9.1871943 -7.1106759 -28.218008 7.7671016 -389.26535 0 637200 -389.26553 -389.26553 -3.2403442 -5.799342 0.62168615 -4.5433766 -389.26553 0 637300 -389.26554 -389.26554 -0.13716754 0.095829896 -0.054076286 -0.45325623 -389.26554 0 637400 -389.26554 -389.26554 -0.31464419 -0.22058076 -0.037613916 -0.68573789 -389.26554 0 637500 -389.26554 -389.26554 -0.040568384 -0.030995446 -0.052348394 -0.038361312 -389.26554 0 637600 -389.26554 -389.26554 0.00089133872 -0.00048622034 0.0047769197 -0.0016166832 -389.26554 0 637700 -389.26554 -389.26554 -0.00052241901 -0.00051577962 -0.00063571374 -0.00041576368 -389.26554 0 637800 -389.26554 -389.26554 3.8797507e-07 1.546612e-06 8.0772476e-07 -1.1904115e-06 -389.26554 0 637900 -389.26554 -389.26554 -1.2141892e-09 -2.708838e-09 1.8017881e-09 -2.7355177e-09 -389.26554 0 637963 -389.26554 -389.26554 -5.6130835e-09 -3.3911259e-09 5.3640364e-09 -1.8812161e-08 -389.26554 0 Loop time of 0.614077 on 1 procs for 883 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264077373 -389.265538454 -389.265538454 Force two-norm initial, final = 0.423288 2.47056e-11 Force max component initial, final = 0.38512 2.23429e-11 Final line search alpha, max atom move = 1 2.23429e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51507 | 0.51507 | 0.51507 | 0.0 | 83.88 Neigh | 0.018738 | 0.018738 | 0.018738 | 0.0 | 3.05 Comm | 0.019554 | 0.019554 | 0.019554 | 0.0 | 3.18 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.13 Other | | 0.05978 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637963 -389.20968 -389.20968 104.32881 -30.646713 53.039751 290.59339 -389.20968 0 638000 -389.21073 -389.21073 -2.3930819 -3.5361033 -1.212951 -2.4301915 -389.21073 0 638100 -389.21078 -389.21078 1.2716209 0.55322934 2.5018364 0.75979697 -389.21078 0 638200 -389.21078 -389.21078 1.4596748 0.22555291 1.8925904 2.260881 -389.21078 0 638300 -389.21078 -389.21078 0.39307716 1.1255042 -0.22668897 0.28041628 -389.21078 0 638400 -389.21078 -389.21078 0.10796731 0.10449846 0.086726611 0.13267685 -389.21078 0 638500 -389.21078 -389.21078 0.00068374578 -0.00025413115 0.0010033922 0.0013019763 -389.21078 0 638600 -389.21078 -389.21078 0.0027809716 0.0032592978 0.0027346534 0.0023489635 -389.21078 0 638700 -389.21078 -389.21078 1.7815198e-07 -3.9968519e-05 6.3863909e-05 -2.3360933e-05 -389.21078 0 638800 -389.21078 -389.21078 -1.2679644e-07 -1.5236056e-07 9.0311217e-08 -3.1833999e-07 -389.21078 0 638887 -389.21078 -389.21078 -1.1542289e-09 -6.2182477e-09 9.026978e-09 -6.271417e-09 -389.21078 0 Loop time of 0.697844 on 1 procs for 924 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209679451 -389.210783525 -389.210783525 Force two-norm initial, final = 0.371601 1.52796e-11 Force max component initial, final = 0.345241 1.07269e-11 Final line search alpha, max atom move = 1 1.07269e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5901 | 0.5901 | 0.5901 | 0.0 | 84.56 Neigh | 0.013237 | 0.013237 | 0.013237 | 0.0 | 1.90 Comm | 0.022062 | 0.022062 | 0.022062 | 0.0 | 3.16 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.13 Other | | 0.07137 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638887 -389.16777 -389.16777 112.17362 32.01099 38.027211 266.48267 -389.16777 0 638900 -389.16844 -389.16844 9.7478175 9.1077187 9.2129526 10.922781 -389.16844 0 639000 -389.1686 -389.1686 -0.53240326 2.5294426 -6.0872532 1.9606008 -389.1686 0 639100 -389.16861 -389.16861 -0.20255036 0.15214755 -0.63797004 -0.12182859 -389.16861 0 639200 -389.16861 -389.16861 -0.51631402 -0.32854926 -0.46606899 -0.75432382 -389.16861 0 639300 -389.16861 -389.16861 0.0044457074 0.0039289006 0.0044623397 0.0049458819 -389.16861 0 639323 -389.16861 -389.16861 -0.014771814 -0.019019006 -0.010090488 -0.015205948 -389.16861 0 Loop time of 0.342085 on 1 procs for 436 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167769533 -389.168605205 -389.168605205 Force two-norm initial, final = 0.337158 3.36746e-05 Force max component initial, final = 0.316649 2.26027e-05 Final line search alpha, max atom move = 1 2.26027e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26732 | 0.26732 | 0.26732 | 0.0 | 78.14 Neigh | 0.030337 | 0.030337 | 0.030337 | 0.0 | 8.87 Comm | 0.011903 | 0.011903 | 0.011903 | 0.0 | 3.48 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.12 Other | | 0.03203 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639323 -389.13635 -389.13635 69.314987 -8.547647 7.2423424 209.25026 -389.13635 0 639400 -389.13681 -389.13681 0.0015693289 0.62172764 -0.88271472 0.26569507 -389.13681 0 639500 -389.13682 -389.13682 1.3289767 1.8088982 0.40860944 1.7694224 -389.13682 0 639600 -389.13682 -389.13682 0.21865798 0.45251551 0.28359293 -0.080134521 -389.13682 0 639700 -389.13682 -389.13682 0.04420256 0.50988728 -0.030634267 -0.34664533 -389.13682 0 639800 -389.13682 -389.13682 0.00016066174 0.00015334253 -0.00015150876 0.00048015146 -389.13682 0 639900 -389.13682 -389.13682 0.00033699625 -2.3661049e-05 0.00071935879 0.000315291 -389.13682 0 640000 -389.13682 -389.13682 2.8839462e-07 3.2019532e-07 2.5181938e-07 2.9316917e-07 -389.13682 0 640100 -389.13682 -389.13682 6.5651053e-09 3.7707956e-09 7.2848644e-08 -5.6924124e-08 -389.13682 0 640124 -389.13682 -389.13682 -2.54556e-08 -4.6990439e-08 -2.4268294e-08 -5.1080656e-09 -389.13682 0 Loop time of 0.581507 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.136345138 -389.136817765 -389.136817765 Force two-norm initial, final = 0.259126 6.37769e-11 Force max component initial, final = 0.248683 5.58526e-11 Final line search alpha, max atom move = 1 5.58526e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48786 | 0.48786 | 0.48786 | 0.0 | 83.90 Neigh | 0.016352 | 0.016352 | 0.016352 | 0.0 | 2.81 Comm | 0.018569 | 0.018569 | 0.018569 | 0.0 | 3.19 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.12 Other | | 0.05786 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640124 -389.11594 -389.11594 132.07005 160.60215 17.755365 217.85263 -389.11594 0 640200 -389.11638 -389.11638 -8.2938578 -8.8462276 -16.913346 0.8780006 -389.11638 0 640300 -389.11639 -389.11639 -0.12678076 -0.058634104 -0.16794145 -0.15376671 -389.11639 0 640400 -389.11639 -389.11639 0.0056735918 -0.026721172 -0.10085829 0.14460024 -389.11639 0 640500 -389.11639 -389.11639 0.00029150139 -0.0026942583 0.0016426282 0.0019261343 -389.11639 0 640545 -389.11639 -389.11639 -0.00012840565 -0.00038016907 0.00038330239 -0.00038835026 -389.11639 0 Loop time of 0.313684 on 1 procs for 421 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.115942188 -389.116389364 -389.116389364 Force two-norm initial, final = 0.328242 8.42418e-07 Force max component initial, final = 0.258936 4.61599e-07 Final line search alpha, max atom move = 1 4.61599e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25823 | 0.25823 | 0.25823 | 0.0 | 82.32 Neigh | 0.013213 | 0.013213 | 0.013213 | 0.0 | 4.21 Comm | 0.010324 | 0.010324 | 0.010324 | 0.0 | 3.29 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.13 Other | | 0.03145 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640545 -389.10736 -389.10736 65.248194 43.929355 4.6419491 147.17328 -389.10736 0 640600 -389.10749 -389.10749 1.664145 2.2973088 0.79384382 1.9012825 -389.10749 0 640700 -389.1075 -389.1075 -0.17057925 -0.37411476 -0.39002837 0.25240537 -389.1075 0 640800 -389.1075 -389.1075 -0.78140539 -0.54709083 -1.0099659 -0.78715944 -389.1075 0 640900 -389.1075 -389.1075 0.090030719 0.046175009 0.074638864 0.14927829 -389.1075 0 641000 -389.1075 -389.1075 0.034648497 0.056780993 0.026597143 0.020567356 -389.1075 0 641100 -389.1075 -389.1075 0.00010255601 0.00085277343 -5.6847344e-05 -0.00048825807 -389.1075 0 641143 -389.1075 -389.1075 0.00028073515 0.00020804667 0.0003214556 0.00031270318 -389.1075 0 Loop time of 0.412412 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 = -389.107363355 -389.107498331 -389.107498331 Force two-norm initial, final = 0.184259 5.90502e-07 Force max component initial, final = 0.174961 3.82217e-07 Final line search alpha, max atom move = 1 3.82217e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.347 | 0.347 | 0.347 | 0.0 | 84.14 Neigh | 0.010226 | 0.010226 | 0.010226 | 0.0 | 2.48 Comm | 0.013257 | 0.013257 | 0.013257 | 0.0 | 3.21 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.13 Other | | 0.0413 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641143 -389.10762 -389.10762 -30.353571 -135.72767 -18.283811 62.950767 -389.10762 0 641200 -389.10769 -389.10769 4.5789815 7.25911 1.8836364 4.594198 -389.10769 0 641300 -389.10769 -389.10769 -0.24871754 -0.22040296 -0.26513347 -0.26061617 -389.10769 0 641400 -389.10769 -389.10769 0.046130067 0.034438099 0.068399932 0.035552172 -389.10769 0 641405 -389.10769 -389.10769 -0.00085026049 0.0041751049 -0.00038761899 -0.0063382674 -389.10769 0 Loop time of 0.197595 on 1 procs for 262 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 = -389.107618836 -389.107689271 -389.107689271 Force two-norm initial, final = 0.181222 2.10799e-05 Force max component initial, final = 0.161371 7.53453e-06 Final line search alpha, max atom move = 1 7.53453e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16349 | 0.16349 | 0.16349 | 0.0 | 82.74 Neigh | 0.0072246 | 0.0072246 | 0.0072246 | 0.0 | 3.66 Comm | 0.0064561 | 0.0064561 | 0.0064561 | 0.0 | 3.27 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.12 Other | | 0.02012 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641405 -389.1202 -389.1202 -4.8081179 -65.190291 -5.4150919 56.18103 -389.1202 0 641500 -389.12032 -389.12032 -0.67617618 -0.62193004 -0.90202562 -0.50457289 -389.12032 0 641600 -389.12032 -389.12032 -0.053035051 -0.11412601 -0.064749874 0.01977073 -389.12032 0 641700 -389.12032 -389.12032 -0.2464319 -0.30359929 -0.22501816 -0.21067824 -389.12032 0 641800 -389.12032 -389.12032 0.14069116 0.11450068 0.13804868 0.16952411 -389.12032 0 641900 -389.12032 -389.12032 0.0012398099 0.0043827698 0.0070830137 -0.007746354 -389.12032 0 642000 -389.12032 -389.12032 -0.00031151674 0.00047344276 -0.00020829066 -0.0011997023 -389.12032 0 642100 -389.12032 -389.12032 -0.00090415761 -0.0017242744 -0.00072737405 -0.0002608244 -389.12032 0 642194 -389.12032 -389.12032 1.4968824e-05 1.439674e-05 1.5534595e-05 1.4975137e-05 -389.12032 0 Loop time of 0.550459 on 1 procs for 789 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120199257 -389.120322061 -389.120322061 Force two-norm initial, final = 0.111726 3.10937e-08 Force max component initial, final = 0.0775046 1.8469e-08 Final line search alpha, max atom move = 1 1.8469e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46901 | 0.46901 | 0.46901 | 0.0 | 85.20 Neigh | 0.0072255 | 0.0072255 | 0.0072255 | 0.0 | 1.31 Comm | 0.017204 | 0.017204 | 0.017204 | 0.0 | 3.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.13 Other | | 0.05616 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642194 -389.14331 -389.14331 44.417234 61.822723 2.0475958 69.381382 -389.14331 0 642200 -389.14346 -389.14346 14.576321 29.694633 -11.141241 25.175573 -389.14346 0 642300 -389.14347 -389.14347 1.1427222 0.61050398 1.0897171 1.7279454 -389.14347 0 642400 -389.14347 -389.14347 1.205997 1.0630332 0.88975505 1.6652028 -389.14347 0 642500 -389.14347 -389.14347 0.66370455 0.13251781 0.67064165 1.1879542 -389.14347 0 642600 -389.14348 -389.14348 0.078400942 0.084849574 0.074342237 0.076011014 -389.14348 0 642609 -389.14348 -389.14348 0.011322771 -0.0085847926 0.011604605 0.030948501 -389.14348 0 Loop time of 0.283554 on 1 procs for 415 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143310983 -389.143475449 -389.143475449 Force two-norm initial, final = 0.12216 6.26252e-05 Force max component initial, final = 0.0824873 3.67938e-05 Final line search alpha, max atom move = 1 3.67938e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24002 | 0.24002 | 0.24002 | 0.0 | 84.65 Neigh | 0.0061018 | 0.0061018 | 0.0061018 | 0.0 | 2.15 Comm | 0.0088613 | 0.0088613 | 0.0088613 | 0.0 | 3.13 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.03 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.13 Other | | 0.02814 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642609 -389.17871 -389.17871 -21.204957 -25.552968 -29.166603 -8.8953012 -389.17871 0 642700 -389.17905 -389.17905 -0.23520982 -0.21809064 -0.17011478 -0.31742405 -389.17905 0 642800 -389.17905 -389.17905 -0.028322113 -0.019276257 -0.038985312 -0.026704768 -389.17905 0 642900 -389.17905 -389.17905 -0.0051494625 -0.0095720484 -0.00560237 -0.0002739692 -389.17905 0 643000 -389.17905 -389.17905 1.0053428e-05 -0.0010699792 -0.001209916 0.0023100555 -389.17905 0 643100 -389.17905 -389.17905 -2.8666526e-09 -7.4304679e-07 -2.88289e-07 1.0227358e-06 -389.17905 0 643200 -389.17905 -389.17905 -8.107474e-09 -6.2389496e-08 1.7500641e-08 2.0566433e-08 -389.17905 0 643213 -389.17905 -389.17905 1.1701106e-08 1.0630945e-08 1.2320524e-08 1.215185e-08 -389.17905 0 Loop time of 0.416797 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.178707812 -389.179049833 -389.179049833 Force two-norm initial, final = 0.0895835 2.59369e-11 Force max component initial, final = 0.034678 1.46484e-11 Final line search alpha, max atom move = 1 1.46484e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35643 | 0.35643 | 0.35643 | 0.0 | 85.52 Neigh | 0.0046062 | 0.0046062 | 0.0046062 | 0.0 | 1.11 Comm | 0.01293 | 0.01293 | 0.01293 | 0.0 | 3.10 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.13 Other | | 0.04217 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 12 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643213 -389.22407 -389.22407 -88.518007 -1.2056436 -55.395981 -208.9524 -389.22407 0 643300 -389.22489 -389.22489 -5.1931646 -14.322114 -3.8206113 2.5632318 -389.22489 0 643400 -389.2249 -389.2249 -0.1774239 -0.13832365 -0.25000894 -0.1439391 -389.2249 0 643500 -389.2249 -389.2249 0.0089030546 0.23832017 -0.12718179 -0.084429207 -389.2249 0 643583 -389.2249 -389.2249 -0.00061636493 -0.00084935174 -0.0010129956 1.3252583e-05 -389.2249 0 Loop time of 0.270368 on 1 procs for 370 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224071797 -389.224896619 -389.224896619 Force two-norm initial, final = 0.27582 4.77138e-06 Force max component initial, final = 0.248429 1.20421e-06 Final line search alpha, max atom move = 1 1.20421e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21795 | 0.21795 | 0.21795 | 0.0 | 80.61 Neigh | 0.0167 | 0.0167 | 0.0167 | 0.0 | 6.18 Comm | 0.0091898 | 0.0091898 | 0.0091898 | 0.0 | 3.40 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.12 Other | | 0.02614 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643583 -389.27421 -389.27421 -90.916916 10.595786 -62.649948 -220.69658 -389.27421 0 643600 -389.27517 -389.27517 -14.182407 -3.2444007 -20.321267 -18.981554 -389.27517 0 643700 -389.27525 -389.27525 0.81566505 3.3919258 3.0156637 -3.9605943 -389.27525 0 643800 -389.27525 -389.27525 -0.052251815 -0.030816353 -0.10134787 -0.024591226 -389.27525 0 643900 -389.27525 -389.27525 0.0021850718 0.0047898141 -0.0012101301 0.0029755313 -389.27525 0 644000 -389.27525 -389.27525 -3.3833292e-05 -3.3946751e-05 -3.521107e-05 -3.2342055e-05 -389.27525 0 644100 -389.27525 -389.27525 6.3414671e-09 -4.0006779e-09 -7.168406e-09 3.0193485e-08 -389.27525 0 644200 -389.27525 -389.27525 1.9546542e-09 7.6265979e-10 1.0762837e-08 -5.6615339e-09 -389.27525 0 644238 -389.27525 -389.27525 -5.4003183e-09 -1.1631126e-08 -1.2354923e-08 7.7850943e-09 -389.27525 0 Loop time of 0.499349 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 = -389.274212689 -389.275249863 -389.275249863 Force two-norm initial, final = 0.295272 2.23247e-11 Force max component initial, final = 0.262358 1.46853e-11 Final line search alpha, max atom move = 1 1.46853e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41342 | 0.41342 | 0.41342 | 0.0 | 82.79 Neigh | 0.018832 | 0.018832 | 0.018832 | 0.0 | 3.77 Comm | 0.016206 | 0.016206 | 0.016206 | 0.0 | 3.25 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.13 Other | | 0.05011 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644238 -389.32449 -389.32449 -205.02932 -82.008404 -78.672999 -454.40656 -389.32449 0 644300 -389.32707 -389.32707 -14.570157 -17.727773 -11.719263 -14.263434 -389.32707 0 644400 -389.32713 -389.32713 -0.097328279 -0.35057565 -0.6669648 0.72555561 -389.32713 0 644500 -389.32713 -389.32713 0.74196511 2.1440362 0.44568788 -0.36382874 -389.32713 0 644600 -389.32713 -389.32713 -0.041665002 0.055977434 0.19576021 -0.37673265 -389.32713 0 644700 -389.32713 -389.32713 0.02894719 0.20166588 -0.053804961 -0.061019353 -389.32713 0 644800 -389.32713 -389.32713 0.022390249 0.017247889 0.038824822 0.011098036 -389.32713 0 644900 -389.32713 -389.32713 -0.036367153 -0.033494323 -0.038768911 -0.036838224 -389.32713 0 645000 -389.32713 -389.32713 8.9276607e-05 0.0018050575 -0.0010714267 -0.00046580095 -389.32713 0 645100 -389.32713 -389.32713 4.8019985e-05 0.00017749056 -0.00019364163 0.00016021103 -389.32713 0 645200 -389.32713 -389.32713 3.2040879e-10 -3.7827741e-08 -7.2997969e-09 4.6088765e-08 -389.32713 0 645293 -389.32713 -389.32713 3.0059341e-09 2.9263047e-09 3.4245122e-09 2.6669855e-09 -389.32713 0 Loop time of 0.779086 on 1 procs for 1055 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324491456 -389.327129409 -389.327129409 Force two-norm initial, final = 0.574173 7.18979e-12 Force max component initial, final = 0.540114 4.06846e-12 Final line search alpha, max atom move = 1 4.06846e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65304 | 0.65304 | 0.65304 | 0.0 | 83.82 Neigh | 0.019638 | 0.019638 | 0.019638 | 0.0 | 2.52 Comm | 0.02546 | 0.02546 | 0.02546 | 0.0 | 3.27 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.13 Other | | 0.07972 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645293 -389.37516 -389.37516 -187.44459 -72.401619 -80.83613 -409.09603 -389.37516 0 645300 -389.37653 -389.37653 -27.613029 -31.75784 -31.647098 -19.43415 -389.37653 0 645400 -389.37732 -389.37732 -1.9224101 -5.0878152 0.94712564 -1.6265407 -389.37732 0 645500 -389.37735 -389.37735 -9.1878097 -12.136538 -6.7800169 -8.6468744 -389.37735 0 645600 -389.37735 -389.37735 0.22081501 0.29999729 0.50574748 -0.14329974 -389.37735 0 645700 -389.37735 -389.37735 0.024841271 0.0034247532 0.0045536946 0.066545366 -389.37735 0 645800 -389.37735 -389.37735 -0.0070821942 -0.0078558068 -0.0078463647 -0.0055444111 -389.37735 0 645885 -389.37735 -389.37735 0.0014030519 0.0025766099 0.002546495 -0.00091394929 -389.37735 0 Loop time of 0.491968 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375163907 -389.377351301 -389.377351301 Force two-norm initial, final = 0.52072 4.8515e-06 Force max component initial, final = 0.48608 3.06034e-06 Final line search alpha, max atom move = 1 3.06034e-06 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38325 | 0.38325 | 0.38325 | 0.0 | 77.90 Neigh | 0.041627 | 0.041627 | 0.041627 | 0.0 | 8.46 Comm | 0.017575 | 0.017575 | 0.017575 | 0.0 | 3.57 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.12 Other | | 0.0488 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645885 -389.41498 -389.41498 -121.80184 -56.183875 -61.759171 -247.46248 -389.41498 0 645900 -389.41589 -389.41589 2.3848101 -12.549148 -23.030831 42.734409 -389.41589 0 646000 -389.41603 -389.41603 -0.61297467 -0.67101898 -0.51835265 -0.64955239 -389.41603 0 646100 -389.41604 -389.41604 0.087226499 0.10665266 0.18056585 -0.025539003 -389.41604 0 646200 -389.41604 -389.41604 0.00052880321 0.0034429234 -0.00034182123 -0.0015146925 -389.41604 0 646300 -389.41604 -389.41604 2.5181611e-06 1.0092707e-05 -1.3893485e-06 -1.1488755e-06 -389.41604 0 646303 -389.41604 -389.41604 -1.464136e-07 3.1642081e-08 2.3509194e-06 -2.8218023e-06 -389.41604 0 Loop time of 0.312081 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 = -389.414983093 -389.416035166 -389.416035166 Force two-norm initial, final = 0.326545 1.74761e-08 Force max component initial, final = 0.293941 3.352e-09 Final line search alpha, max atom move = 1 3.352e-09 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25528 | 0.25528 | 0.25528 | 0.0 | 81.80 Neigh | 0.014307 | 0.014307 | 0.014307 | 0.0 | 4.58 Comm | 0.010555 | 0.010555 | 0.010555 | 0.0 | 3.38 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.13 Other | | 0.03143 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646303 -389.4343 -389.4343 -37.962478 -42.728549 -18.002299 -53.156587 -389.4343 0 646400 -389.43452 -389.43452 -0.47896384 -0.48106919 -0.43505046 -0.52077187 -389.43452 0 646500 -389.43452 -389.43452 -0.58558407 -0.51172864 -0.69858643 -0.54643715 -389.43452 0 646600 -389.43452 -389.43452 -0.51588793 -0.40364759 -0.54422394 -0.59979225 -389.43452 0 646700 -389.43452 -389.43452 0.00076564316 0.0071179369 -0.0088847268 0.0040637194 -389.43452 0 646800 -389.43452 -389.43452 0.028417724 0.032864286 0.025738237 0.026650648 -389.43452 0 646816 -389.43452 -389.43452 0.014451551 0.012721222 0.015277321 0.015356108 -389.43452 0 Loop time of 0.424569 on 1 procs for 513 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434301485 -389.434519037 -389.434519037 Force two-norm initial, final = 0.0975567 2.9877e-05 Force max component initial, final = 0.0631285 1.82369e-05 Final line search alpha, max atom move = 1 1.82369e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36431 | 0.36431 | 0.36431 | 0.0 | 85.81 Neigh | 0.0050206 | 0.0050206 | 0.0050206 | 0.0 | 1.18 Comm | 0.01104 | 0.01104 | 0.01104 | 0.0 | 2.60 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.12 Other | | 0.04361 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646816 -389.42975 -389.42975 -39.835249 -66.209899 5.9411777 -59.237025 -389.42975 0 646900 -389.42977 -389.42977 0.041295 -0.040403502 0.17343786 -0.0091493544 -389.42977 0 647000 -389.42977 -389.42977 -0.10589284 -0.13044878 -0.083435197 -0.10379453 -389.42977 0 647100 -389.42977 -389.42977 -0.02688105 -0.0080586553 -0.022224286 -0.050360208 -389.42977 0 647200 -389.42977 -389.42977 0.0041206222 0.0044596808 0.0025684379 0.0053337478 -389.42977 0 647270 -389.42977 -389.42977 2.5478822e-06 1.2180031e-05 -7.5348934e-05 7.0812549e-05 -389.42977 0 Loop time of 0.335657 on 1 procs for 454 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429746126 -389.429766506 -389.429766506 Force two-norm initial, final = 0.106016 7.74019e-07 Force max component initial, final = 0.0786236 1.83262e-07 Final line search alpha, max atom move = 1 1.83262e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2837 | 0.2837 | 0.2837 | 0.0 | 84.52 Neigh | 0.0055342 | 0.0055342 | 0.0055342 | 0.0 | 1.65 Comm | 0.010715 | 0.010715 | 0.010715 | 0.0 | 3.19 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.12 Other | | 0.03522 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 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 : 647270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647270 -389.39642 -389.39642 25.69075 -6.4113234 50.986696 32.496876 -389.39642 0 647300 -389.39698 -389.39698 0.81540622 -0.10469588 1.5486486 1.0022659 -389.39698 0 647400 -389.39698 -389.39698 0.060028164 0.028837773 0.071358413 0.079888308 -389.39698 0 647472 -389.39698 -389.39698 0.0032683766 0.0027263368 0.0035566184 0.0035221746 -389.39698 0 Loop time of 0.156133 on 1 procs for 202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39641924 -389.39697767 -389.39697767 Force two-norm initial, final = 0.122653 7.20488e-06 Force max component initial, final = 0.0605429 4.22293e-06 Final line search alpha, max atom move = 1 4.22293e-06 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13343 | 0.13343 | 0.13343 | 0.0 | 85.46 Neigh | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.54 Comm | 0.0049098 | 0.0049098 | 0.0049098 | 0.0 | 3.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.13 Other | | 0.01671 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647472 -389.33324 -389.33324 216.0654 163.8684 117.45527 366.87254 -389.33324 0 647500 -389.33595 -389.33595 -4.0967144 -5.428017 -1.1896191 -5.6725072 -389.33595 0 647600 -389.33604 -389.33604 -0.69945211 -0.26302684 -0.81628607 -1.0190434 -389.33604 0 647700 -389.33605 -389.33605 0.0069426119 -0.062163459 0.10469812 -0.021706829 -389.33605 0 647800 -389.33605 -389.33605 0.0036483527 -0.0022396974 0.081691288 -0.068506532 -389.33605 0 647900 -389.33605 -389.33605 -0.18806047 -0.21707393 -0.1807322 -0.16637528 -389.33605 0 647939 -389.33605 -389.33605 -0.044988663 -0.033023402 -0.049953588 -0.051988998 -389.33605 0 Loop time of 0.488451 on 1 procs for 467 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 = -389.333242583 -389.336046467 -389.336046467 Force two-norm initial, final = 0.538832 9.47496e-05 Force max component initial, final = 0.435648 6.17385e-05 Final line search alpha, max atom move = 1 6.17385e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40278 | 0.40278 | 0.40278 | 0.0 | 82.46 Neigh | 0.036074 | 0.036074 | 0.036074 | 0.0 | 7.39 Comm | 0.012751 | 0.012751 | 0.012751 | 0.0 | 2.61 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.10 Other | | 0.03627 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647939 -389.24605 -389.24605 243.5741 119.19841 58.971873 552.552 -389.24605 0 648000 -389.25066 -389.25066 -3.8166194 -17.435626 0.3749778 5.6107904 -389.25066 0 648100 -389.25078 -389.25078 0.23568824 3.861257 2.7297041 -5.8838964 -389.25078 0 648200 -389.25078 -389.25078 0.073062778 0.08315163 0.059821023 0.076215681 -389.25078 0 648300 -389.25078 -389.25078 -0.16936499 -0.19094307 -0.16373553 -0.15341638 -389.25078 0 648400 -389.25078 -389.25078 -0.018105991 -0.020646459 -0.018358755 -0.015312758 -389.25078 0 648500 -389.25078 -389.25078 0.00052235297 0.00099062599 0.0001068535 0.00046957943 -389.25078 0 648600 -389.25078 -389.25078 1.8530412e-07 4.2612983e-07 1.0578307e-07 2.3999443e-08 -389.25078 0 648700 -389.25078 -389.25078 -8.6393834e-09 -1.2167266e-07 -1.186254e-08 1.0761705e-07 -389.25078 0 648764 -389.25078 -389.25078 -4.1661104e-09 6.2849072e-09 9.2604353e-09 -2.8043674e-08 -389.25078 0 Loop time of 0.823662 on 1 procs for 825 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 = -389.246052345 -389.250780159 -389.250780159 Force two-norm initial, final = 0.725142 4.63785e-11 Force max component initial, final = 0.656307 3.33066e-11 Final line search alpha, max atom move = 1 3.33066e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68813 | 0.68813 | 0.68813 | 0.0 | 83.54 Neigh | 0.03032 | 0.03032 | 0.03032 | 0.0 | 3.68 Comm | 0.020856 | 0.020856 | 0.020856 | 0.0 | 2.53 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.10 Other | | 0.08336 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648764 -389.14009 -389.14009 330.60818 155.75382 104.30319 731.76754 -389.14009 0 648800 -389.14703 -389.14703 -11.228192 -8.3850854 -12.445107 -12.854385 -389.14703 0 648900 -389.1473 -389.1473 -4.6910723 2.5978114 -11.313886 -5.357142 -389.1473 0 649000 -389.14732 -389.14732 0.18160402 -0.11185573 -0.41806124 1.074729 -389.14732 0 649100 -389.14732 -389.14732 0.43987406 0.10086844 0.53020737 0.68854637 -389.14732 0 649200 -389.14732 -389.14732 -0.033472278 0.11945872 -0.26334237 0.043466821 -389.14732 0 649300 -389.14732 -389.14732 -0.027563651 0.064423956 -0.18625134 0.039136428 -389.14732 0 649400 -389.14732 -389.14732 -0.00053375335 0.0010825631 -0.0012247771 -0.001459046 -389.14732 0 649500 -389.14732 -389.14732 -0.0049738136 -0.0055352401 -0.0052582962 -0.0041279045 -389.14732 0 649600 -389.14732 -389.14732 2.2761793e-07 -2.083619e-06 2.2477534e-06 5.1871942e-07 -389.14732 0 649658 -389.14732 -389.14732 -8.3570066e-09 -4.9958656e-08 -2.5970377e-07 2.845914e-07 -389.14732 0 Loop time of 0.680579 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14008702 -389.147321997 -389.147321997 Force two-norm initial, final = 0.95165 5.95126e-10 Force max component initial, final = 0.869443 3.38103e-10 Final line search alpha, max atom move = 1 3.38103e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55165 | 0.55165 | 0.55165 | 0.0 | 81.06 Neigh | 0.035776 | 0.035776 | 0.035776 | 0.0 | 5.26 Comm | 0.023166 | 0.023166 | 0.023166 | 0.0 | 3.40 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.13 Other | | 0.06891 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 96 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649658 -389.02636 -389.02636 390.53424 178.40589 156.48325 836.71357 -389.02636 0 649700 -389.03501 -389.03501 6.6451512 -13.908678 22.740686 11.103446 -389.03501 0 649800 -389.03544 -389.03544 -1.3184353 -1.7748645 -1.1827274 -0.99771412 -389.03544 0 649900 -389.03546 -389.03546 -0.279501 -0.16675776 -0.16597031 -0.50577492 -389.03546 0 650000 -389.03546 -389.03546 -0.024071786 0.00055513568 -0.087189197 0.014418704 -389.03546 0 650100 -389.03546 -389.03546 -0.031298029 -0.056672159 -0.028499353 -0.0087225751 -389.03546 0 650200 -389.03546 -389.03546 -0.052844765 0.0053172627 -0.017395486 -0.14645607 -389.03546 0 650300 -389.03546 -389.03546 -0.034486086 0.049650088 -0.17106032 0.01795197 -389.03546 0 650400 -389.03546 -389.03546 -0.11043474 -0.1100111 -0.12576406 -0.095529052 -389.03546 0 650500 -389.03546 -389.03546 -0.0076911565 -0.0075633828 -0.0088205368 -0.0066895499 -389.03546 0 650544 -389.03546 -389.03546 -7.4764659e-05 -0.00018468941 0.00015584969 -0.00019545425 -389.03546 0 Loop time of 0.660653 on 1 procs for 886 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.026357307 -389.035457371 -389.035457371 Force two-norm initial, final = 1.08734 1.02861e-06 Force max component initial, final = 0.994591 2.50112e-07 Final line search alpha, max atom move = 1 2.50112e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53258 | 0.53258 | 0.53258 | 0.0 | 80.61 Neigh | 0.033508 | 0.033508 | 0.033508 | 0.0 | 5.07 Comm | 0.021765 | 0.021765 | 0.021765 | 0.0 | 3.29 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.12 Other | | 0.07182 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14403 ave 14403 max 14403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14403 Ave neighs/atom = 124.164 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650544 -388.91622 -388.91622 424.30707 254.64453 134.20321 884.07346 -388.91622 0 650600 -388.92646 -388.92646 53.939532 129.08475 96.760062 -64.026217 -388.92646 0 650700 -388.92713 -388.92713 5.5143142 -0.093958959 0.59707681 16.039825 -388.92713 0 650800 -388.92716 -388.92716 -1.1739912 0.25669154 -3.4164527 -0.36221262 -388.92716 0 650900 -388.92716 -388.92716 0.98943667 1.1779697 0.79894888 0.99139146 -388.92716 0 651000 -388.92716 -388.92716 0.30564542 0.23196281 -0.052152002 0.73712544 -388.92716 0 651100 -388.92716 -388.92716 0.18993324 -0.1178639 0.45477893 0.23288467 -388.92716 0 651200 -388.92716 -388.92716 0.096091209 -0.007721505 0.35401354 -0.058018407 -388.92716 0 651300 -388.92716 -388.92716 0.0022673873 0.0047557253 0.0081969132 -0.0061504766 -388.92716 0 651400 -388.92716 -388.92716 0.0038670179 0.0033729663 0.0017988738 0.0064292135 -388.92716 0 651500 -388.92716 -388.92716 3.9827993e-05 1.522266e-05 3.9383343e-05 6.4877976e-05 -388.92716 0 651600 -388.92716 -388.92716 -6.2301087e-08 7.7877827e-07 7.3175677e-07 -1.6974383e-06 -388.92716 0 651700 -388.92716 -388.92716 -3.8895156e-07 -4.2389725e-07 -4.9221319e-07 -2.5074424e-07 -388.92716 0 651775 -388.92716 -388.92716 1.2884835e-09 -2.4465202e-09 -3.0246856e-10 6.6144392e-09 -388.92716 0 Loop time of 1.14037 on 1 procs for 1231 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.916221068 -388.927163462 -388.927163462 Force two-norm initial, final = 1.15486 1.58307e-11 Force max component initial, final = 1.05153 7.86637e-12 Final line search alpha, max atom move = 1 7.86637e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94187 | 0.94187 | 0.94187 | 0.0 | 82.59 Neigh | 0.047884 | 0.047884 | 0.047884 | 0.0 | 4.20 Comm | 0.031594 | 0.031594 | 0.031594 | 0.0 | 2.77 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.11 Other | | 0.1175 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651775 -388.89333 -388.89333 177.95695 44.164586 151.99081 337.71547 -388.89333 0 651800 -388.89454 -388.89454 -51.871898 -90.26 -51.155662 -14.200032 -388.89454 0 651900 -388.89469 -388.89469 0.10820243 1.535477 -1.6371174 0.42624769 -388.89469 0 652000 -388.8947 -388.8947 -0.65671723 -0.79022082 -0.39729865 -0.78263222 -388.8947 0 652100 -388.8947 -388.8947 -0.53362423 -0.36457191 -1.5712128 0.33491198 -388.8947 0 652200 -388.8947 -388.8947 0.038480493 0.036217876 0.04568418 0.033539422 -388.8947 0 652300 -388.8947 -388.8947 0.029791246 0.076986195 0.01034993 0.0020376111 -388.8947 0 652400 -388.8947 -388.8947 0.0036521904 0.018329511 0.0016154299 -0.00898837 -388.8947 0 652451 -388.8947 -388.8947 -0.012943538 -0.0078989078 -0.015296093 -0.015635614 -388.8947 0 Loop time of 0.522594 on 1 procs for 676 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893332032 -388.894696186 -388.894696186 Force two-norm initial, final = 0.456569 2.80617e-05 Force max component initial, final = 0.402033 1.86135e-05 Final line search alpha, max atom move = 1 1.86135e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42601 | 0.42601 | 0.42601 | 0.0 | 81.52 Neigh | 0.02474 | 0.02474 | 0.02474 | 0.0 | 4.73 Comm | 0.017535 | 0.017535 | 0.017535 | 0.0 | 3.36 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.13 Other | | 0.05351 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652451 -388.79494 -388.79494 427.45444 350.51076 142.08847 789.76409 -388.79494 0 652500 -388.80414 -388.80414 27.768063 37.125402 0.93466363 45.244124 -388.80414 0 652600 -388.80458 -388.80458 -4.7655647 -7.761219 -1.9243103 -4.6111647 -388.80458 0 652700 -388.80462 -388.80462 -0.60079665 -2.1910093 -0.58350908 0.97212842 -388.80462 0 652800 -388.80462 -388.80462 -0.053656949 -0.61067247 0.25598929 0.19371233 -388.80462 0 652900 -388.80462 -388.80462 -0.012165642 0.0065426613 -0.0027232498 -0.040316336 -388.80462 0 653000 -388.80462 -388.80462 -7.5349094e-05 0.013744116 -0.0058187789 -0.0081513848 -388.80462 0 653100 -388.80462 -388.80462 0.0018588212 0.0017603889 0.0033469373 0.00046913733 -388.80462 0 653114 -388.80462 -388.80462 -3.0187123e-05 -0.00089159936 9.8662604e-06 0.00079117173 -388.80462 0 Loop time of 0.529893 on 1 procs for 663 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 = -388.794938965 -388.804616738 -388.804616738 Force two-norm initial, final = 1.08587 1.89945e-06 Force max component initial, final = 0.940469 1.06249e-06 Final line search alpha, max atom move = 1 1.06249e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42186 | 0.42186 | 0.42186 | 0.0 | 79.61 Neigh | 0.034728 | 0.034728 | 0.034728 | 0.0 | 6.55 Comm | 0.018066 | 0.018066 | 0.018066 | 0.0 | 3.41 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.13 Other | | 0.05442 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653114 -388.72063 -388.72063 354.61331 275.15778 118.27257 670.40958 -388.72063 0 653200 -388.72904 -388.72904 0.29825355 -0.097976601 0.35524751 0.63748973 -388.72904 0 653300 -388.72924 -388.72924 2.4814874 4.867552 4.6395689 -2.0626588 -388.72924 0 653400 -388.72925 -388.72925 -0.81787118 -1.1560364 -0.18665252 -1.1109246 -388.72925 0 653500 -388.72925 -388.72925 0.17277048 0.27207892 0.15659619 0.089636334 -388.72925 0 653600 -388.72925 -388.72925 0.076660433 0.10900182 0.050432182 0.0705473 -388.72925 0 653700 -388.72925 -388.72925 0.038792481 0.0056492331 0.089213098 0.021515112 -388.72925 0 653800 -388.72925 -388.72925 0.057647551 0.11264525 0.022516243 0.037781155 -388.72925 0 653900 -388.72925 -388.72925 0.020355663 0.028169114 0.043369387 -0.010471512 -388.72925 0 654000 -388.72925 -388.72925 0.00026318491 -0.0011779353 -0.0008308799 0.0027983699 -388.72925 0 654100 -388.72925 -388.72925 -0.00024160026 -0.0001694979 -0.0002433563 -0.00031194656 -388.72925 0 654200 -388.72925 -388.72925 5.852518e-06 -8.6281277e-05 -5.3282524e-05 0.00015712136 -388.72925 0 654300 -388.72925 -388.72925 -1.2340215e-07 -1.2435281e-07 -1.2560183e-07 -1.2025182e-07 -388.72925 0 654400 -388.72925 -388.72925 -5.7776881e-10 5.8837606e-09 -3.923242e-09 -3.693825e-09 -388.72925 0 654500 -388.72925 -388.72925 -1.597087e-09 6.1685132e-09 -4.6989641e-09 -6.2608099e-09 -388.72925 0 654579 -388.72925 -388.72925 -1.2372806e-09 -5.454267e-10 -2.9834213e-10 -2.8680729e-09 -388.72925 0 Loop time of 1.10497 on 1 procs for 1465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.720634463 -388.72924889 -388.72924889 Force two-norm initial, final = 0.911996 3.71121e-12 Force max component initial, final = 0.798983 3.41792e-12 Final line search alpha, max atom move = 1 3.41792e-12 Iterations, force evaluations = 1465 2930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90836 | 0.90836 | 0.90836 | 0.0 | 82.21 Neigh | 0.044938 | 0.044938 | 0.044938 | 0.0 | 4.07 Comm | 0.036728 | 0.036728 | 0.036728 | 0.0 | 3.32 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.03 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.13 Other | | 0.1132 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 127 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654579 -388.6639 -388.6639 283.25807 251.55772 70.456299 527.76019 -388.6639 0 654600 -388.67 -388.67 -14.744237 36.758729 -40.012526 -40.978915 -388.67 0 654700 -388.67252 -388.67252 7.6190515 8.1101692 8.2492735 6.4977119 -388.67252 0 654800 -388.67258 -388.67258 -0.58249285 -2.7575741 -2.9500371 3.9601327 -388.67258 0 654900 -388.67258 -388.67258 -0.9774472 -1.3814758 -0.87174346 -0.67912238 -388.67258 0 655000 -388.67259 -388.67259 0.1016352 0.92145183 0.52195635 -1.1385026 -388.67259 0 655100 -388.67259 -388.67259 0.05868524 0.093406669 -0.14981095 0.23246 -388.67259 0 655200 -388.67259 -388.67259 -0.031187661 -0.076104218 -0.14854102 0.13108225 -388.67259 0 655300 -388.67259 -388.67259 -0.021104223 0.015710993 -0.080422982 0.0013993194 -388.67259 0 655400 -388.67259 -388.67259 -0.0016321526 0.00031951429 -0.003805306 -0.0014106659 -388.67259 0 655482 -388.67259 -388.67259 2.5651212e-06 4.6887592e-05 -3.7822206e-05 -1.3700227e-06 -388.67259 0 Loop time of 0.738723 on 1 procs for 903 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.663899387 -388.67258526 -388.67258526 Force two-norm initial, final = 0.733161 7.21778e-08 Force max component initial, final = 0.629498 5.5984e-08 Final line search alpha, max atom move = 1 5.5984e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57545 | 0.57545 | 0.57545 | 0.0 | 77.90 Neigh | 0.06261 | 0.06261 | 0.06261 | 0.0 | 8.48 Comm | 0.026364 | 0.026364 | 0.026364 | 0.0 | 3.57 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.13 Other | | 0.07316 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 Neighbor list builds = 164 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655482 -388.6286 -388.6286 170.42238 222.65373 -10.14286 298.75628 -388.6286 0 655500 -388.63212 -388.63212 -300.86473 -327.62204 -89.614375 -485.35777 -388.63212 0 655600 -388.63337 -388.63337 -2.2350552 -2.2103134 -2.5589975 -1.9358546 -388.63337 0 655700 -388.63345 -388.63345 1.3019377 2.1275408 -2.3842226 4.1624949 -388.63345 0 655800 -388.63345 -388.63345 0.63723038 -0.48824833 0.76233655 1.6376029 -388.63345 0 655900 -388.63345 -388.63345 0.087375319 -0.18626266 0.092961108 0.35542751 -388.63345 0 656000 -388.63346 -388.63346 -0.013379155 -0.19940475 0.12421261 0.035054666 -388.63346 0 656100 -388.63346 -388.63346 -0.015248355 0.0017732139 -0.021321039 -0.02619724 -388.63346 0 656200 -388.63346 -388.63346 1.718028e-05 -0.00041208112 -0.00038323222 0.00084685418 -388.63346 0 656234 -388.63346 -388.63346 -1.1646007e-06 3.8326861e-05 3.8624588e-05 -8.0445251e-05 -388.63346 0 Loop time of 0.629892 on 1 procs for 752 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.628601324 -388.633455217 -388.633455217 Force two-norm initial, final = 0.468823 1.19121e-07 Force max component initial, final = 0.356713 9.60454e-08 Final line search alpha, max atom move = 1 9.60454e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47994 | 0.47994 | 0.47994 | 0.0 | 76.19 Neigh | 0.055868 | 0.055868 | 0.055868 | 0.0 | 8.87 Comm | 0.036375 | 0.036375 | 0.036375 | 0.0 | 5.77 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.11 Other | | 0.05685 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656234 -388.6067 -388.6067 228.04107 320.32913 -41.169981 404.96408 -388.6067 0 656300 -388.61107 -388.61107 -97.045534 -50.830388 -46.38377 -193.92244 -388.61107 0 656400 -388.61162 -388.61162 -3.0270225 -2.6574243 -2.3669494 -4.0566939 -388.61162 0 656500 -388.61163 -388.61163 -0.086132495 0.060607446 0.020928586 -0.33993352 -388.61163 0 656600 -388.61163 -388.61163 0.98328952 1.1730465 1.2144889 0.56233325 -388.61163 0 656700 -388.61163 -388.61163 -0.012621244 -0.057028787 -0.019422435 0.038587488 -388.61163 0 656800 -388.61163 -388.61163 -6.5512689e-05 2.2363206e-05 -1.2138114e-05 -0.00020676316 -388.61163 0 656900 -388.61163 -388.61163 -7.8319715e-07 5.8860613e-06 -6.9175455e-06 -1.3181072e-06 -388.61163 0 657000 -388.61163 -388.61163 -2.4385154e-06 -2.4325484e-06 -2.4945353e-06 -2.3884624e-06 -388.61163 0 657051 -388.61163 -388.61163 -4.7375448e-09 -3.6790065e-09 -4.0651962e-09 -6.4684315e-09 -388.61163 0 Loop time of 0.633022 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606697574 -388.61162945 -388.61162945 Force two-norm initial, final = 0.632361 1.34525e-11 Force max component initial, final = 0.483857 7.72812e-12 Final line search alpha, max atom move = 1 7.72812e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50928 | 0.50928 | 0.50928 | 0.0 | 80.45 Neigh | 0.037862 | 0.037862 | 0.037862 | 0.0 | 5.98 Comm | 0.021538 | 0.021538 | 0.021538 | 0.0 | 3.40 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.13 Other | | 0.06335 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 99 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657051 -388.60454 -388.60454 167.81926 217.92679 -28.698228 314.22921 -388.60454 0 657100 -388.60732 -388.60732 -20.40928 -26.248933 -25.482616 -9.4962915 -388.60732 0 657200 -388.61075 -388.61075 14.049089 28.380238 34.721319 -20.954289 -388.61075 0 657300 -388.61158 -388.61158 -6.9136792 -8.016882 -6.1394862 -6.5846693 -388.61158 0 657400 -388.61162 -388.61162 -0.50823283 -0.56691633 -0.49183099 -0.46595118 -388.61162 0 657500 -388.61162 -388.61162 0.45208944 1.0036476 0.10580114 0.24681957 -388.61162 0 657600 -388.61162 -388.61162 0.40776344 0.46746678 0.72188293 0.033940613 -388.61162 0 657700 -388.61162 -388.61162 0.60817249 0.96159997 0.53969081 0.3232267 -388.61162 0 657800 -388.61162 -388.61162 -0.86986375 -0.81804569 -0.57678094 -1.2147646 -388.61162 0 657900 -388.61162 -388.61162 0.2603144 -0.013380514 0.39366193 0.40066178 -388.61162 0 658000 -388.61162 -388.61162 0.10747356 0.14559124 0.080703838 0.096125598 -388.61162 0 658100 -388.61162 -388.61162 0.024596347 0.031830346 0.028420128 0.013538567 -388.61162 0 658200 -388.61162 -388.61162 -5.805196e-05 0.00021717309 -0.00028176921 -0.00010955976 -388.61162 0 658300 -388.61162 -388.61162 -0.000449664 -0.00031755908 -0.0003835376 -0.00064789531 -388.61162 0 658400 -388.61162 -388.61162 -2.3187174e-07 -3.0926845e-07 -5.5465986e-07 1.6831309e-07 -388.61162 0 658423 -388.61162 -388.61162 6.8142378e-07 3.217856e-07 9.9974378e-07 7.2274196e-07 -388.61162 0 Loop time of 1.09704 on 1 procs for 1372 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604541192 -388.611621282 -388.611621282 Force two-norm initial, final = 0.466278 1.83527e-09 Force max component initial, final = 0.375796 1.19885e-09 Final line search alpha, max atom move = 1 1.19885e-09 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86023 | 0.86023 | 0.86023 | 0.0 | 78.41 Neigh | 0.08688 | 0.08688 | 0.08688 | 0.0 | 7.92 Comm | 0.039014 | 0.039014 | 0.039014 | 0.0 | 3.56 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.03 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.12 Other | | 0.1093 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 226 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658423 -388.61399 -388.61399 -15.780553 31.706819 -21.677368 -57.37111 -388.61399 0 658500 -388.61403 -388.61403 -0.22414168 -0.12378018 -0.43830749 -0.11033738 -388.61403 0 658600 -388.61403 -388.61403 -0.18116947 -0.15614888 -0.31341753 -0.073941985 -388.61403 0 658700 -388.61403 -388.61403 -0.015179755 -0.012962398 0.015231937 -0.047808803 -388.61403 0 658800 -388.61403 -388.61403 0.017360681 0.064603462 -0.032899535 0.020378114 -388.61403 0 658900 -388.61403 -388.61403 0.0017257306 0.0019814314 0.0015027965 0.001692964 -388.61403 0 659000 -388.61403 -388.61403 -0.0003534407 -0.00046235092 -0.00019265856 -0.00040531261 -388.61403 0 659100 -388.61403 -388.61403 2.5928583e-07 4.7637344e-07 9.5082841e-09 2.9197576e-07 -388.61403 0 659200 -388.61403 -388.61403 7.4327662e-08 5.2810643e-08 6.8821085e-08 1.0135126e-07 -388.61403 0 659239 -388.61403 -388.61403 1.1589225e-08 1.3035748e-08 2.4300237e-08 -2.5683101e-09 -388.61403 0 Loop time of 0.606083 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613991256 -388.61403106 -388.61403106 Force two-norm initial, final = 0.0836058 6.89551e-11 Force max component initial, final = 0.068772 2.91261e-11 Final line search alpha, max atom move = 1 2.91261e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50751 | 0.50751 | 0.50751 | 0.0 | 83.74 Neigh | 0.013898 | 0.013898 | 0.013898 | 0.0 | 2.29 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 3.31 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.14 Other | | 0.06368 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659239 -388.61397 -388.61397 -55.463339 -16.801039 1.9591729 -151.54815 -388.61397 0 659300 -388.61447 -388.61447 14.649135 61.673924 -5.1776085 -12.548911 -388.61447 0 659400 -388.61469 -388.61469 -0.7046508 -3.3427125 0.64246825 0.58629183 -388.61469 0 659500 -388.6147 -388.6147 -0.4159368 -0.36710902 -0.35341643 -0.52728496 -388.6147 0 659600 -388.6147 -388.6147 -1.0299578 -1.7063466 0.073173587 -1.4567003 -388.6147 0 659700 -388.6147 -388.6147 -0.344838 -0.45443113 -0.37052112 -0.20956174 -388.6147 0 659800 -388.6147 -388.6147 -0.015947585 -0.001141604 -0.030719258 -0.015981893 -388.6147 0 659900 -388.6147 -388.6147 -0.028341735 -0.040857204 -0.016060499 -0.028107503 -388.6147 0 660000 -388.6147 -388.6147 0.0022172878 0.0023119837 0.0017427226 0.002597157 -388.6147 0 660100 -388.6147 -388.6147 1.1486856e-05 -4.684959e-06 2.3927828e-05 1.52177e-05 -388.6147 0 660200 -388.6147 -388.6147 8.1262188e-08 1.2330496e-07 3.6226837e-08 8.4254767e-08 -388.6147 0 660300 -388.6147 -388.6147 -7.5209042e-09 -1.6596379e-08 8.8993938e-09 -1.4865728e-08 -388.6147 0 660319 -388.6147 -388.6147 4.463923e-09 4.6426701e-09 5.5089268e-09 3.2401721e-09 -388.6147 0 Loop time of 0.810631 on 1 procs for 1080 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613970989 -388.614698269 -388.614698269 Force two-norm initial, final = 0.183883 1.07641e-11 Force max component initial, final = 0.18164 6.59915e-12 Final line search alpha, max atom move = 1 6.59915e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67007 | 0.67007 | 0.67007 | 0.0 | 82.66 Neigh | 0.028141 | 0.028141 | 0.028141 | 0.0 | 3.47 Comm | 0.026803 | 0.026803 | 0.026803 | 0.0 | 3.31 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.12 Other | | 0.08442 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660319 -388.61443 -388.61443 -91.678352 -67.701944 10.938684 -218.2718 -388.61443 0 660400 -388.61565 -388.61565 2.6193882 3.2071476 -7.3182457 11.969263 -388.61565 0 660500 -388.61582 -388.61582 -0.80321621 -1.1550293 -0.95811871 -0.29650068 -388.61582 0 660600 -388.61583 -388.61583 -0.13974727 -0.096771855 -0.19197203 -0.13049792 -388.61583 0 660700 -388.61583 -388.61583 -0.027424529 0.01024455 0.018784834 -0.11130297 -388.61583 0 660800 -388.61583 -388.61583 -0.0014886335 -0.007038541 -0.00045352365 0.0030261642 -388.61583 0 660900 -388.61583 -388.61583 -0.00025837794 0.007880015 0.0056996462 -0.014354795 -388.61583 0 661000 -388.61583 -388.61583 -0.00089335648 0.0073972113 -0.0074050052 -0.0026722755 -388.61583 0 661100 -388.61583 -388.61583 -1.8456616e-06 4.7188918e-05 -0.00020588275 0.00015315685 -388.61583 0 661200 -388.61583 -388.61583 -3.6689463e-06 -2.6905548e-06 -4.9064691e-06 -3.409815e-06 -388.61583 0 661280 -388.61583 -388.61583 -2.3266543e-09 -3.4376237e-09 -1.5043592e-09 -2.0379799e-09 -388.61583 0 Loop time of 0.745196 on 1 procs for 961 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614434376 -388.615825558 -388.615825558 Force two-norm initial, final = 0.277921 3.32787e-11 Force max component initial, final = 0.261475 9.1868e-12 Final line search alpha, max atom move = 1 9.1868e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61786 | 0.61786 | 0.61786 | 0.0 | 82.91 Neigh | 0.024799 | 0.024799 | 0.024799 | 0.0 | 3.33 Comm | 0.024335 | 0.024335 | 0.024335 | 0.0 | 3.27 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.13 Other | | 0.07705 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661280 -388.61862 -388.61862 -253.7309 -313.3267 -49.287119 -398.57888 -388.61862 0 661300 -388.62205 -388.62205 -154.74728 -324.06983 -63.43632 -76.73569 -388.62205 0 661400 -388.62314 -388.62314 21.310911 21.413257 7.1308416 35.388634 -388.62314 0 661500 -388.62319 -388.62319 5.4550575 10.088108 -4.1235853 10.40065 -388.62319 0 661600 -388.62322 -388.62322 0.29630366 -0.59544791 1.6948353 -0.21047636 -388.62322 0 661700 -388.62322 -388.62322 -0.67891254 -0.26935269 -0.1662127 -1.6011722 -388.62322 0 661800 -388.62322 -388.62322 -0.021778808 0.07143465 -0.048711121 -0.088059954 -388.62322 0 661900 -388.62322 -388.62322 -0.00078515189 -0.0005998297 -0.010403526 0.0086479001 -388.62322 0 662000 -388.62322 -388.62322 0.0013310021 0.0013998517 0.0013078537 0.0012853008 -388.62322 0 662035 -388.62322 -388.62322 -5.4621255e-06 -2.253687e-05 -0.00015572878 0.00016187927 -388.62322 0 Loop time of 0.569543 on 1 procs for 755 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618618258 -388.623221106 -388.623221106 Force two-norm initial, final = 0.619141 4.46953e-07 Force max component initial, final = 0.477204 1.93799e-07 Final line search alpha, max atom move = 1 1.93799e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44031 | 0.44031 | 0.44031 | 0.0 | 77.31 Neigh | 0.055468 | 0.055468 | 0.055468 | 0.0 | 9.74 Comm | 0.01999 | 0.01999 | 0.01999 | 0.0 | 3.51 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.12 Other | | 0.05297 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662035 -388.64077 -388.64077 -316.9955 -380.15426 -70.205062 -500.62717 -388.64077 0 662100 -388.64978 -388.64978 -8.9737944 -6.5966404 -0.55232889 -19.772414 -388.64978 0 662200 -388.65076 -388.65076 7.7764826 4.7325625 5.4339381 13.162947 -388.65076 0 662300 -388.6508 -388.6508 0.35426787 0.62198077 0.20662124 0.23420161 -388.6508 0 662400 -388.6508 -388.6508 0.17570133 0.91327574 -0.16970542 -0.21646633 -388.6508 0 662500 -388.6508 -388.6508 0.10408467 0.27430797 0.03229666 0.0056493871 -388.6508 0 662600 -388.6508 -388.6508 0.23175582 0.14094586 0.33884667 0.21547492 -388.6508 0 662700 -388.6508 -388.6508 0.13132611 0.1413175 0.11152434 0.14113648 -388.6508 0 662800 -388.6508 -388.6508 0.0010527305 -0.00093675273 0.002708411 0.0013865332 -388.6508 0 662900 -388.6508 -388.6508 0.0085024092 0.015804107 0.0046052676 0.0050978531 -388.6508 0 663000 -388.6508 -388.6508 0.0004565388 0.00047744354 0.00043700413 0.00045516875 -388.6508 0 663100 -388.6508 -388.6508 -9.4272321e-05 -9.6950125e-05 -9.8627072e-05 -8.7239766e-05 -388.6508 0 663186 -388.6508 -388.6508 -1.3683865e-09 1.0740855e-08 -1.2940258e-08 -1.9057572e-09 -388.6508 0 Loop time of 0.88672 on 1 procs for 1151 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.640774101 -388.650801778 -388.650801778 Force two-norm initial, final = 0.771075 1.92031e-10 Force max component initial, final = 0.598855 4.6424e-11 Final line search alpha, max atom move = 1 4.6424e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71891 | 0.71891 | 0.71891 | 0.0 | 81.08 Neigh | 0.047184 | 0.047184 | 0.047184 | 0.0 | 5.32 Comm | 0.030021 | 0.030021 | 0.030021 | 0.0 | 3.39 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.13 Other | | 0.08926 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14208 Ave neighs/atom = 122.483 Neighbor list builds = 135 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663186 -388.69217 -388.69217 -253.83168 -234.56987 -92.238868 -434.68629 -388.69217 0 663200 -388.69642 -388.69642 83.243942 53.564787 27.574891 168.59215 -388.69642 0 663300 -388.70067 -388.70067 5.6283757 -12.281857 15.347294 13.81969 -388.70067 0 663400 -388.70074 -388.70074 -2.8583014 -0.43960168 -4.059328 -4.0759745 -388.70074 0 663500 -388.70075 -388.70075 0.91217132 2.1541375 0.32234499 0.26003142 -388.70075 0 663600 -388.70075 -388.70075 0.0036464941 0.4307764 0.31696158 -0.73679849 -388.70075 0 663700 -388.70075 -388.70075 0.015186209 -0.072187337 -0.084159018 0.20190498 -388.70075 0 663800 -388.70075 -388.70075 0.0012122428 0.0051868744 0.0056386062 -0.0071887521 -388.70075 0 663900 -388.70075 -388.70075 4.8141881e-06 -0.00025872858 3.7099563e-05 0.00023607158 -388.70075 0 663966 -388.70075 -388.70075 -5.9125336e-05 -5.9583917e-05 -6.0890901e-05 -5.690119e-05 -388.70075 0 Loop time of 0.605037 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69217342 -388.700748027 -388.700748027 Force two-norm initial, final = 0.623712 1.60611e-07 Force max component initial, final = 0.519221 7.26301e-08 Final line search alpha, max atom move = 1 7.26301e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49322 | 0.49322 | 0.49322 | 0.0 | 81.52 Neigh | 0.028397 | 0.028397 | 0.028397 | 0.0 | 4.69 Comm | 0.020339 | 0.020339 | 0.020339 | 0.0 | 3.36 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.13 Other | | 0.06214 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663966 -388.76267 -388.76267 -256.83024 -237.84781 -120.72314 -411.91976 -388.76267 0 664000 -388.769 -388.769 28.060173 48.927806 -115.48406 150.73677 -388.769 0 664100 -388.77049 -388.77049 -71.845119 -93.782888 -68.208197 -53.544272 -388.77049 0 664200 -388.77053 -388.77053 -0.61101632 -0.29350098 -0.46444052 -1.0751075 -388.77053 0 664300 -388.77053 -388.77053 0.12613832 -0.063659497 0.65416925 -0.21209479 -388.77053 0 664400 -388.77053 -388.77053 -0.23353701 -0.9174752 0.33336881 -0.11650463 -388.77053 0 664500 -388.77053 -388.77053 -0.3710842 -0.38438015 -0.65270637 -0.076166084 -388.77053 0 664600 -388.77053 -388.77053 -0.2564807 -0.38747213 -0.29861905 -0.083350934 -388.77053 0 664700 -388.77053 -388.77053 -0.014522711 -0.31579525 0.018608944 0.25361817 -388.77053 0 664799 -388.77053 -388.77053 -0.00037386656 -0.016114331 0.0061864617 0.0088062697 -388.77053 0 Loop time of 0.668946 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.762668111 -388.770532481 -388.770532481 Force two-norm initial, final = 0.617645 2.60616e-05 Force max component initial, final = 0.491472 1.92108e-05 Final line search alpha, max atom move = 1 1.92108e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52396 | 0.52396 | 0.52396 | 0.0 | 78.33 Neigh | 0.055423 | 0.055423 | 0.055423 | 0.0 | 8.29 Comm | 0.023213 | 0.023213 | 0.023213 | 0.0 | 3.47 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.12 Other | | 0.06536 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 140 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664799 -388.84792 -388.84792 -290.29085 -241.19943 -126.56534 -503.10777 -388.84792 0 664800 -388.84805 -388.84805 78.855639 117.62587 188.91744 -69.97639 -388.84805 0 664900 -388.85528 -388.85528 -5.9779331 2.8888785 -10.641592 -10.181086 -388.85528 0 665000 -388.85535 -388.85535 -0.32671903 -0.61542301 0.10379672 -0.4685308 -388.85535 0 665100 -388.85535 -388.85535 0.18513719 0.19461065 0.21103918 0.14976172 -388.85535 0 665200 -388.85535 -388.85535 -0.0065510381 -0.0028918914 -0.0050260243 -0.011735199 -388.85535 0 665300 -388.85535 -388.85535 0.0022440535 0.0025237415 0.0022077408 0.0020006783 -388.85535 0 665314 -388.85535 -388.85535 -1.0741608e-05 -0.0034041698 -0.0014958079 0.0048677529 -388.85535 0 Loop time of 0.442185 on 1 procs for 515 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.847924962 -388.855352871 -388.855352871 Force two-norm initial, final = 0.719346 7.44003e-06 Force max component initial, final = 0.599767 5.80304e-06 Final line search alpha, max atom move = 1 5.80304e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33874 | 0.33874 | 0.33874 | 0.0 | 76.61 Neigh | 0.043889 | 0.043889 | 0.043889 | 0.0 | 9.93 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 3.55 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.12 Other | | 0.04319 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665314 -388.94497 -388.94497 -395.04543 -382.00334 -173.36313 -629.76982 -388.94497 0 665400 -388.95628 -388.95628 -9.0500859 -20.444797 4.872171 -11.577632 -388.95628 0 665500 -388.95667 -388.95667 -2.0924666 -9.7991968 7.7612664 -4.2394693 -388.95667 0 665600 -388.95668 -388.95668 1.2793989 3.3847899 0.15936302 0.29404392 -388.95668 0 665700 -388.95668 -388.95668 0.0075090649 0.042384807 0.0063330602 -0.026190672 -388.95668 0 665800 -388.95668 -388.95668 0.22452387 0.37196645 0.12689274 0.17471243 -388.95668 0 665900 -388.95668 -388.95668 0.019643081 -0.022544326 0.052661637 0.028811932 -388.95668 0 666000 -388.95668 -388.95668 0.038067251 0.022534855 -0.011225386 0.10289228 -388.95668 0 666050 -388.95668 -388.95668 1.1731289e-05 -4.6893072e-05 -4.5198767e-05 0.00012728571 -388.95668 0 Loop time of 0.554469 on 1 procs for 736 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.944970894 -388.956678934 -388.956678934 Force two-norm initial, final = 0.941959 1.92102e-06 Force max component initial, final = 0.750233 3.95918e-07 Final line search alpha, max atom move = 1 3.95918e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45276 | 0.45276 | 0.45276 | 0.0 | 81.66 Neigh | 0.028888 | 0.028888 | 0.028888 | 0.0 | 5.21 Comm | 0.018178 | 0.018178 | 0.018178 | 0.0 | 3.28 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.13 Other | | 0.05377 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14326 Ave neighs/atom = 123.5 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666050 -389.06659 -389.06659 -464.55697 -287.66201 -202.13827 -903.87062 -389.06659 0 666100 -389.07855 -389.07855 -28.441394 -163.58524 42.579398 35.681656 -389.07855 0 666200 -389.07927 -389.07927 4.7298584 17.858773 3.836643 -7.5058411 -389.07927 0 666300 -389.0793 -389.0793 -5.8784606 -6.3003847 -6.1158956 -5.2191016 -389.0793 0 666400 -389.0793 -389.0793 -0.0029892061 0.015620545 -0.076378704 0.05179054 -389.0793 0 666500 -389.0793 -389.0793 0.020065898 -0.087551238 0.06411437 0.083634561 -389.0793 0 666600 -389.0793 -389.0793 0.012967313 -0.00012348813 0.038308656 0.0007167713 -389.0793 0 666700 -389.0793 -389.0793 0.030644017 0.021035928 0.030430634 0.04046549 -389.0793 0 666800 -389.0793 -389.0793 0.00010183476 -0.0027210372 0.0029951873 3.1354266e-05 -389.0793 0 666900 -389.0793 -389.0793 4.5344604e-07 3.0165383e-05 -4.0305152e-05 1.1500108e-05 -389.0793 0 667000 -389.0793 -389.0793 2.207298e-07 2.5241841e-07 1.9657015e-07 2.1320084e-07 -389.0793 0 667020 -389.0793 -389.0793 1.4521701e-09 1.9108594e-10 4.0395842e-10 3.7614659e-09 -389.0793 0 Loop time of 0.778333 on 1 procs for 970 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066589027 -389.079298879 -389.079298879 Force two-norm initial, final = 1.19664 8.94754e-12 Force max component initial, final = 1.07562 4.47668e-12 Final line search alpha, max atom move = 1 4.47668e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62892 | 0.62892 | 0.62892 | 0.0 | 80.80 Neigh | 0.043396 | 0.043396 | 0.043396 | 0.0 | 5.58 Comm | 0.026358 | 0.026358 | 0.026358 | 0.0 | 3.39 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.13 Other | | 0.07847 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667020 -389.19678 -389.19678 -335.05722 -126.2467 -113.31478 -765.61017 -389.19678 0 667100 -389.20542 -389.20542 6.5156441 4.0541893 6.4083244 9.0844187 -389.20542 0 667200 -389.20556 -389.20556 0.024997401 0.45749569 0.14403598 -0.52653947 -389.20556 0 667300 -389.20556 -389.20556 0.071926365 0.17806926 0.16864336 -0.13093352 -389.20556 0 667400 -389.20556 -389.20556 -0.067226475 -0.073106911 -0.078514473 -0.050058042 -389.20556 0 667500 -389.20556 -389.20556 -0.0078447633 -0.0085434676 -0.041841278 0.026850455 -389.20556 0 667595 -389.20556 -389.20556 0.032565035 0.034718859 0.050282831 0.012693416 -389.20556 0 Loop time of 0.468073 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 = -389.196778554 -389.205564914 -389.205564914 Force two-norm initial, final = 0.979693 7.72285e-05 Force max component initial, final = 0.910265 5.9752e-05 Final line search alpha, max atom move = 1 5.9752e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36393 | 0.36393 | 0.36393 | 0.0 | 77.75 Neigh | 0.042397 | 0.042397 | 0.042397 | 0.0 | 9.06 Comm | 0.016407 | 0.016407 | 0.016407 | 0.0 | 3.51 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.12 Other | | 0.04469 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667595 -389.31566 -389.31566 -245.5666 -55.372012 -63.003325 -618.32446 -389.31566 0 667600 -389.32017 -389.32017 -276.19248 -425.51686 -420.72482 17.664253 -389.32017 0 667700 -389.32202 -389.32202 4.3136071 12.238559 -3.5045261 4.2067883 -389.32202 0 667800 -389.32208 -389.32208 3.9570193 1.6473417 4.2510244 5.9726918 -389.32208 0 667900 -389.32208 -389.32208 0.14984939 0.16429046 0.13185095 0.15340675 -389.32208 0 668000 -389.32208 -389.32208 -0.029201714 -0.01417784 -0.037279287 -0.036148015 -389.32208 0 668100 -389.32208 -389.32208 -0.00036316185 -0.00035878333 -0.00033852356 -0.00039217867 -389.32208 0 668200 -389.32208 -389.32208 -3.5216403e-06 -2.2206298e-06 -3.8799611e-06 -4.4643299e-06 -389.32208 0 668300 -389.32208 -389.32208 -1.4453979e-07 -1.1508105e-08 -2.8063884e-07 -1.4147242e-07 -389.32208 0 668400 -389.32208 -389.32208 -4.235003e-09 -8.8605988e-10 -5.4604934e-09 -6.3584559e-09 -389.32208 0 668433 -389.32208 -389.32208 -8.346805e-10 8.2092176e-09 7.3586961e-09 -1.8071955e-08 -389.32208 0 Loop time of 0.663216 on 1 procs for 838 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 = -389.315659975 -389.322079972 -389.322079972 Force two-norm initial, final = 0.789871 2.59322e-11 Force max component initial, final = 0.734741 2.14791e-11 Final line search alpha, max atom move = 1 2.14791e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53085 | 0.53085 | 0.53085 | 0.0 | 80.04 Neigh | 0.044372 | 0.044372 | 0.044372 | 0.0 | 6.69 Comm | 0.02245 | 0.02245 | 0.02245 | 0.0 | 3.39 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.13 Other | | 0.06454 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668433 -389.4172 -389.4172 -238.92377 -104.62093 -107.54041 -504.60996 -389.4172 0 668500 -389.42197 -389.42197 -17.042323 -41.095887 5.9253522 -15.956435 -389.42197 0 668600 -389.42205 -389.42205 -0.38006063 9.4877241 -6.407184 -4.220722 -389.42205 0 668700 -389.42205 -389.42205 1.0458495 1.3696261 1.0443097 0.72361264 -389.42205 0 668800 -389.42205 -389.42205 -0.34043376 -0.31042488 -0.3642918 -0.34658461 -389.42205 0 668900 -389.42205 -389.42205 0.0080301557 0.00080088584 0.0083463972 0.014943184 -389.42205 0 669000 -389.42205 -389.42205 3.3455328e-06 6.5385029e-06 -9.3995254e-06 1.2897621e-05 -389.42205 0 669100 -389.42205 -389.42205 -2.7640852e-05 -2.4678166e-05 -4.2667531e-05 -1.5576857e-05 -389.42205 0 669101 -389.42205 -389.42205 -1.2217025e-07 8.1591608e-07 8.966409e-10 -1.1833235e-06 -389.42205 0 Loop time of 0.5496 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417201636 -389.422052763 -389.422052763 Force two-norm initial, final = 0.669231 4.93513e-09 Force max component initial, final = 0.599379 1.4057e-09 Final line search alpha, max atom move = 1 1.4057e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45012 | 0.45012 | 0.45012 | 0.0 | 81.90 Neigh | 0.024037 | 0.024037 | 0.024037 | 0.0 | 4.37 Comm | 0.018111 | 0.018111 | 0.018111 | 0.0 | 3.30 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.14 Other | | 0.05641 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669101 -389.49716 -389.49716 -107.30339 24.665302 -53.275392 -293.30007 -389.49716 0 669200 -389.49931 -389.49931 3.0535181 2.9215392 3.2966534 2.9423616 -389.49931 0 669300 -389.49932 -389.49932 0.087623866 0.090199722 0.07583525 0.096836627 -389.49932 0 669400 -389.49932 -389.49932 0.12386273 0.15739953 0.10631142 0.10787724 -389.49932 0 669500 -389.49932 -389.49932 0.0011810565 -0.00082442425 0.0015037169 0.0028638767 -389.49932 0 669600 -389.49932 -389.49932 0.0023246463 0.0015082603 0.0014823062 0.0039833726 -389.49932 0 669700 -389.49932 -389.49932 0.00016905985 0.00013875285 0.00014936504 0.00021906165 -389.49932 0 669787 -389.49932 -389.49932 -1.9452516e-07 -8.3710464e-07 -7.22032e-07 9.7556115e-07 -389.49932 0 Loop time of 0.512799 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497157038 -389.499316111 -389.499316111 Force two-norm initial, final = 0.391902 4.9388e-09 Force max component initial, final = 0.348248 1.15849e-09 Final line search alpha, max atom move = 1 1.15849e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42658 | 0.42658 | 0.42658 | 0.0 | 83.19 Neigh | 0.017622 | 0.017622 | 0.017622 | 0.0 | 3.44 Comm | 0.016467 | 0.016467 | 0.016467 | 0.0 | 3.21 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.13 Other | | 0.05131 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669787 -389.54497 -389.54497 -50.184797 78.60654 9.5411958 -238.70213 -389.54497 0 669800 -389.54563 -389.54563 26.597764 50.358774 -3.4832287 32.917745 -389.54563 0 669900 -389.54577 -389.54577 2.9696089 6.266172 0.54674502 2.0959097 -389.54577 0 670000 -389.54577 -389.54577 0.23579048 0.5153878 0.16231244 0.029671178 -389.54577 0 670100 -389.54577 -389.54577 0.020192788 0.024742306 0.013144894 0.022691165 -389.54577 0 670200 -389.54577 -389.54577 9.0528646e-05 0.00011882981 0.00031646348 -0.00016370735 -389.54577 0 670300 -389.54577 -389.54577 5.6128839e-05 5.4339509e-05 5.882641e-05 5.5220597e-05 -389.54577 0 670400 -389.54577 -389.54577 1.0295584e-05 2.7246299e-05 -3.6266243e-06 7.2670772e-06 -389.54577 0 670500 -389.54577 -389.54577 2.5596243e-07 2.0903017e-07 1.9312991e-07 3.6572722e-07 -389.54577 0 670582 -389.54577 -389.54577 2.9364386e-10 4.4097085e-09 4.1292504e-09 -7.6580274e-09 -389.54577 0 Loop time of 0.636289 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 = -389.544965525 -389.545767955 -389.545767955 Force two-norm initial, final = 0.311169 1.34782e-11 Force max component initial, final = 0.283368 9.09291e-12 Final line search alpha, max atom move = 1 9.09291e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53264 | 0.53264 | 0.53264 | 0.0 | 83.71 Neigh | 0.015571 | 0.015571 | 0.015571 | 0.0 | 2.45 Comm | 0.020408 | 0.020408 | 0.020408 | 0.0 | 3.21 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.14 Other | | 0.06662 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670582 -389.55795 -389.55795 35.791427 70.574183 63.534936 -26.734838 -389.55795 0 670600 -389.55796 -389.55796 0.35913327 -0.067825104 1.1785504 -0.033325489 -389.55796 0 670700 -389.55796 -389.55796 0.39620872 -0.008160184 1.1305134 0.066272924 -389.55796 0 670800 -389.55796 -389.55796 0.29952948 0.33228126 0.60918407 -0.042876874 -389.55796 0 670900 -389.55796 -389.55796 0.14943784 0.24937932 0.13159605 0.067338162 -389.55796 0 671000 -389.55796 -389.55796 0.0011140165 -0.017848253 0.0013320508 0.019858252 -389.55796 0 671100 -389.55796 -389.55796 1.6244509e-05 7.954547e-06 -2.1143257e-05 6.1922237e-05 -389.55796 0 671200 -389.55796 -389.55796 4.8657276e-08 3.1046179e-07 3.5820825e-07 -5.2269822e-07 -389.55796 0 671300 -389.55796 -389.55796 -1.9814236e-07 -1.9667063e-07 -2.2474603e-07 -1.7301043e-07 -389.55796 0 671377 -389.55796 -389.55796 4.8203169e-09 1.0025918e-08 6.5212739e-09 -2.0862409e-09 -389.55796 0 Loop time of 0.589692 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557945663 -389.557959434 -389.557959434 Force two-norm initial, final = 0.117587 2.36524e-11 Force max component initial, final = 0.0837733 1.19007e-11 Final line search alpha, max atom move = 1 1.19007e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50449 | 0.50449 | 0.50449 | 0.0 | 85.55 Neigh | 0.0032961 | 0.0032961 | 0.0032961 | 0.0 | 0.56 Comm | 0.018682 | 0.018682 | 0.018682 | 0.0 | 3.17 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.13 Other | | 0.06233 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 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 : 671377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671377 -389.54028 -389.54028 99.915659 35.583003 87.373893 176.79008 -389.54028 0 671400 -389.54077 -389.54077 15.085448 12.104307 26.600363 6.5516739 -389.54077 0 671500 -389.54081 -389.54081 1.0896063 4.2209074 0.37060456 -1.322693 -389.54081 0 671600 -389.54081 -389.54081 0.41731079 0.94412726 0.4838589 -0.1760538 -389.54081 0 671700 -389.54081 -389.54081 0.82533818 1.1640514 1.2979544 0.01400866 -389.54081 0 671800 -389.54082 -389.54082 -0.5773182 -0.81728504 -0.38065054 -0.53401901 -389.54082 0 671900 -389.54082 -389.54082 0.069005851 0.17991626 -0.061181986 0.08828328 -389.54082 0 672000 -389.54082 -389.54082 0.087075899 0.22435921 0.18313063 -0.14626214 -389.54082 0 672100 -389.54082 -389.54082 0.014520858 -0.0028364061 0.027019354 0.019379626 -389.54082 0 672200 -389.54082 -389.54082 0.0099094368 0.015056184 0.0082721995 0.006399927 -389.54082 0 672300 -389.54082 -389.54082 8.4166148e-07 -2.2958579e-06 8.8226588e-06 -4.0018165e-06 -389.54082 0 672400 -389.54082 -389.54082 1.7478895e-07 2.5842424e-07 -8.0998391e-08 3.4694099e-07 -389.54082 0 672500 -389.54082 -389.54082 -2.0194547e-09 -5.7351915e-09 9.1012475e-11 -4.1418508e-10 -389.54082 0 672530 -389.54082 -389.54082 -7.0175477e-09 -8.6838128e-09 -6.4519498e-09 -5.9168804e-09 -389.54082 0 Loop time of 0.919575 on 1 procs for 1153 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 = -389.540280028 -389.540815642 -389.540815642 Force two-norm initial, final = 0.251145 2.65505e-11 Force max component initial, final = 0.209863 1.03102e-11 Final line search alpha, max atom move = 1 1.03102e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76682 | 0.76682 | 0.76682 | 0.0 | 83.39 Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 2.69 Comm | 0.029977 | 0.029977 | 0.029977 | 0.0 | 3.26 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.03 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.14 Other | | 0.0965 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 61 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672530 -389.50046 -389.50046 83.191873 -4.5094583 69.909789 184.17529 -389.50046 0 672600 -389.50133 -389.50133 -7.9163148 -9.8949684 -6.0808922 -7.7730839 -389.50133 0 672700 -389.50133 -389.50133 -0.0089922816 0.22548695 -0.19531823 -0.057145568 -389.50133 0 672800 -389.50134 -389.50134 -0.095153495 0.066063841 -0.19689075 -0.15463357 -389.50134 0 672900 -389.50134 -389.50134 -0.010177774 -0.0013156865 0.0062270734 -0.035444709 -389.50134 0 673000 -389.50134 -389.50134 -3.5524954e-05 -5.0570426e-05 -0.00010064324 4.4638806e-05 -389.50134 0 673052 -389.50134 -389.50134 -4.134584e-05 -7.7617267e-05 -3.0366027e-05 -1.6054225e-05 -389.50134 0 Loop time of 0.417843 on 1 procs for 522 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.500460544 -389.501335115 -389.501335115 Force two-norm initial, final = 0.259247 2.78824e-07 Force max component initial, final = 0.218658 9.21682e-08 Final line search alpha, max atom move = 1 9.21682e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34211 | 0.34211 | 0.34211 | 0.0 | 81.87 Neigh | 0.01836 | 0.01836 | 0.01836 | 0.0 | 4.39 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 3.33 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.12 Other | | 0.04285 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673052 -389.44676 -389.44676 84.168988 -56.271168 64.629983 244.14815 -389.44676 0 673100 -389.44791 -389.44791 2.7959769 -2.6986571 5.5102148 5.5763731 -389.44791 0 673200 -389.44794 -389.44794 -0.78949345 -0.99497033 -2.0852266 0.71171661 -389.44794 0 673300 -389.44794 -389.44794 -0.24419309 -0.30957909 0.058838623 -0.48183881 -389.44794 0 673400 -389.44794 -389.44794 -0.31961427 -0.42893928 -0.39462672 -0.1352768 -389.44794 0 673500 -389.44794 -389.44794 0.0016736085 0.0031714046 -0.0012998862 0.0031493071 -389.44794 0 673600 -389.44794 -389.44794 6.5218857e-05 -7.3201352e-05 9.5414674e-05 0.00017344325 -389.44794 0 673700 -389.44794 -389.44794 1.6629666e-06 2.0550204e-06 1.6511111e-06 1.2827683e-06 -389.44794 0 673800 -389.44794 -389.44794 2.9555809e-07 2.6727524e-07 3.3683171e-07 2.8256732e-07 -389.44794 0 673848 -389.44794 -389.44794 1.960265e-08 2.9355481e-08 2.4050626e-08 5.4018426e-09 -389.44794 0 Loop time of 0.764214 on 1 procs for 796 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446759703 -389.447940908 -389.447940908 Force two-norm initial, final = 0.332654 5.08859e-11 Force max component initial, final = 0.289895 3.48648e-11 Final line search alpha, max atom move = 1 3.48648e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64356 | 0.64356 | 0.64356 | 0.0 | 84.21 Neigh | 0.017852 | 0.017852 | 0.017852 | 0.0 | 2.34 Comm | 0.032393 | 0.032393 | 0.032393 | 0.0 | 4.24 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.11 Other | | 0.06942 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673848 -389.38772 -389.38772 81.102574 -90.214436 52.057974 281.46418 -389.38772 0 673900 -389.38897 -389.38897 52.880958 53.081273 79.357038 26.204564 -389.38897 0 674000 -389.389 -389.389 0.036890909 0.13553814 -0.017235287 -0.0076301304 -389.389 0 674100 -389.389 -389.389 0.12830731 0.1010308 0.086468136 0.19742301 -389.389 0 674200 -389.389 -389.389 0.019722718 0.079214597 0.032037965 -0.052084407 -389.389 0 674300 -389.389 -389.389 -0.0042183238 -0.016010759 -0.010362474 0.013718262 -389.389 0 674400 -389.389 -389.389 0.015488004 0.024941881 0.017978273 0.0035438594 -389.389 0 674414 -389.389 -389.389 0.022714484 0.0072521851 -0.0050071478 0.065898413 -389.389 0 Loop time of 0.578339 on 1 procs for 566 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 = -389.387724591 -389.389000571 -389.389000571 Force two-norm initial, final = 0.379049 7.98883e-05 Force max component initial, final = 0.334246 7.82434e-05 Final line search alpha, max atom move = 1 7.82434e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45695 | 0.45695 | 0.45695 | 0.0 | 79.01 Neigh | 0.025308 | 0.025308 | 0.025308 | 0.0 | 4.38 Comm | 0.027564 | 0.027564 | 0.027564 | 0.0 | 4.77 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.11 Other | | 0.06775 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674414 -389.33032 -389.33032 56.536164 -126.62121 39.09441 257.13529 -389.33032 0 674500 -389.3313 -389.3313 7.8397071 4.0176411 11.164206 8.337274 -389.3313 0 674600 -389.3313 -389.3313 -0.52544877 -0.58419672 -0.54601328 -0.4461363 -389.3313 0 674700 -389.3313 -389.3313 0.1244635 0.041905239 -0.023410255 0.35489552 -389.3313 0 674800 -389.3313 -389.3313 -0.36651798 -0.41772986 -0.32145609 -0.36036798 -389.3313 0 674900 -389.3313 -389.3313 0.0036963632 0.0075776046 0.0034029408 0.0001085443 -389.3313 0 674921 -389.3313 -389.3313 -0.0041909687 -0.010215544 -0.0034673743 0.0011100122 -389.3313 0 Loop time of 0.494043 on 1 procs for 507 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330324082 -389.331299365 -389.331299365 Force two-norm initial, final = 0.361066 1.33033e-05 Force max component initial, final = 0.305395 1.2136e-05 Final line search alpha, max atom move = 1 1.2136e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40926 | 0.40926 | 0.40926 | 0.0 | 82.84 Neigh | 0.0086191 | 0.0086191 | 0.0086191 | 0.0 | 1.74 Comm | 0.021474 | 0.021474 | 0.021474 | 0.0 | 4.35 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.11 Other | | 0.05403 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674921 -389.27955 -389.27955 65.81422 -79.77986 38.200593 239.02193 -389.27955 0 675000 -389.28029 -389.28029 -2.1519592 -2.1423785 -0.36582983 -3.9476693 -389.28029 0 675100 -389.28031 -389.28031 -0.83672087 -0.87863819 -0.53627655 -1.0952479 -389.28031 0 675200 -389.28031 -389.28031 -0.40939501 -0.79648362 0.078229361 -0.50993077 -389.28031 0 675300 -389.28031 -389.28031 0.094263749 0.29727335 0.10847715 -0.12295925 -389.28031 0 675400 -389.28031 -389.28031 0.14602683 0.22062931 0.16468492 0.052766248 -389.28031 0 675500 -389.28031 -389.28031 0.032148685 0.084316411 0.02511549 -0.012985845 -389.28031 0 675600 -389.28031 -389.28031 0.061786517 0.0085453989 0.041393762 0.13542039 -389.28031 0 675700 -389.28031 -389.28031 -0.0021937769 -0.0024451828 -0.0022672138 -0.0018689342 -389.28031 0 675800 -389.28031 -389.28031 9.9291301e-05 0.0018433745 -7.7433578e-05 -0.001468067 -389.28031 0 675900 -389.28031 -389.28031 4.6357423e-07 -1.4308615e-07 -1.3318577e-06 2.8656665e-06 -389.28031 0 676000 -389.28031 -389.28031 1.1625756e-07 9.9781797e-07 -1.9552358e-06 1.3061906e-06 -389.28031 0 676023 -389.28031 -389.28031 -8.0200687e-09 6.5058869e-08 -9.4018143e-07 8.5106235e-07 -389.28031 0 Loop time of 1.09327 on 1 procs for 1102 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27955482 -389.280312536 -389.280312536 Force two-norm initial, final = 0.317751 1.52719e-09 Force max component initial, final = 0.28391 1.11691e-09 Final line search alpha, max atom move = 1 1.11691e-09 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87116 | 0.87116 | 0.87116 | 0.0 | 79.68 Neigh | 0.025215 | 0.025215 | 0.025215 | 0.0 | 2.31 Comm | 0.042156 | 0.042156 | 0.042156 | 0.0 | 3.86 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.12 Other | | 0.1533 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676023 -389.23944 -389.23944 122.5909 65.41238 44.424223 257.93609 -389.23944 0 676100 -389.2402 -389.2402 1.198095 4.9683277 0.78080208 -2.1548448 -389.2402 0 676200 -389.24021 -389.24021 0.003798969 0.36636876 1.1463367 -1.5013086 -389.24021 0 676300 -389.24021 -389.24021 0.420082 0.20663234 0.39122948 0.66238418 -389.24021 0 676400 -389.24021 -389.24021 0.53304056 0.5659705 0.57707529 0.4560759 -389.24021 0 676500 -389.24021 -389.24021 -0.0642367 -0.026271952 0.0028148873 -0.16925304 -389.24021 0 676564 -389.24021 -389.24021 0.0011656608 -0.010115461 -0.0024611271 0.01607357 -389.24021 0 Loop time of 0.523018 on 1 procs for 541 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239441157 -389.240211032 -389.240211032 Force two-norm initial, final = 0.333924 2.9295e-05 Force max component initial, final = 0.30641 1.90937e-05 Final line search alpha, max atom move = 1 1.90937e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43318 | 0.43318 | 0.43318 | 0.0 | 82.82 Neigh | 0.025992 | 0.025992 | 0.025992 | 0.0 | 4.97 Comm | 0.015703 | 0.015703 | 0.015703 | 0.0 | 3.00 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.11 Other | | 0.04745 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14415 ave 14415 max 14415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14415 Ave neighs/atom = 124.267 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676564 -389.21061 -389.21061 58.850026 -17.377139 7.7821878 186.14503 -389.21061 0 676600 -389.21094 -389.21094 18.696712 25.874475 26.148339 4.0673232 -389.21094 0 676700 -389.21097 -389.21097 -1.5037993 -2.216794 -1.0436808 -1.2509231 -389.21097 0 676800 -389.21097 -389.21097 -0.45137316 -0.27963251 -0.65200542 -0.42248154 -389.21097 0 676900 -389.21097 -389.21097 -0.47900959 -0.3968427 -0.3923711 -0.64781498 -389.21097 0 677000 -389.21097 -389.21097 0.48103258 0.93164931 0.60535094 -0.093902495 -389.21097 0 677100 -389.21097 -389.21097 0.052720069 0.046460746 0.091722887 0.019976574 -389.21097 0 677200 -389.21097 -389.21097 0.11971205 0.19853793 0.18316445 -0.022566234 -389.21097 0 677300 -389.21097 -389.21097 0.0014952845 0.004364423 0.0015523609 -0.0014309305 -389.21097 0 677400 -389.21097 -389.21097 -1.4457657e-05 0.00013646541 -3.8304364e-05 -0.00014153401 -389.21097 0 677500 -389.21097 -389.21097 -1.2579258e-06 -1.2754682e-06 4.2141587e-06 -6.7124678e-06 -389.21097 0 677600 -389.21097 -389.21097 3.21031e-08 1.3521728e-08 -6.9851201e-09 8.9772693e-08 -389.21097 0 677649 -389.21097 -389.21097 -8.5516286e-10 -9.5485035e-10 -6.1032967e-10 -1.0003086e-09 -389.21097 0 Loop time of 0.921283 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210611931 -389.210968418 -389.210968418 Force two-norm initial, final = 0.230901 4.23475e-12 Force max component initial, final = 0.221168 1.1884e-12 Final line search alpha, max atom move = 1 1.1884e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77002 | 0.77002 | 0.77002 | 0.0 | 83.58 Neigh | 0.021621 | 0.021621 | 0.021621 | 0.0 | 2.35 Comm | 0.029832 | 0.029832 | 0.029832 | 0.0 | 3.24 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.03 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.14 Other | | 0.09826 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677649 -389.19144 -389.19144 115.08477 146.44917 14.419146 184.386 -389.19144 0 677700 -389.19174 -389.19174 -5.3831117 -15.456343 4.3284527 -5.0214443 -389.19174 0 677800 -389.19175 -389.19175 0.59419575 0.49863567 0.60162184 0.68232975 -389.19175 0 677900 -389.19175 -389.19175 0.051032707 0.2672615 -0.4091264 0.29496303 -389.19175 0 678000 -389.19175 -389.19175 -0.016794415 -0.037953567 -0.02626935 0.013839672 -389.19175 0 678100 -389.19175 -389.19175 0.010581613 0.0089702499 0.0091889318 0.013585657 -389.19175 0 678200 -389.19175 -389.19175 4.3944915e-05 5.8800396e-05 3.5707705e-05 3.7326642e-05 -389.19175 0 678300 -389.19175 -389.19175 -7.1936645e-07 -6.6554915e-07 -9.5746644e-07 -5.3508374e-07 -389.19175 0 678381 -389.19175 -389.19175 7.5382859e-09 1.2236594e-08 4.136639e-09 6.2416252e-09 -389.19175 0 Loop time of 0.617295 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.19144421 -389.191752182 -389.191752182 Force two-norm initial, final = 0.285064 2.73949e-11 Force max component initial, final = 0.219097 1.45402e-11 Final line search alpha, max atom move = 1 1.45402e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5123 | 0.5123 | 0.5123 | 0.0 | 82.99 Neigh | 0.018374 | 0.018374 | 0.018374 | 0.0 | 2.98 Comm | 0.020104 | 0.020104 | 0.020104 | 0.0 | 3.26 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.13 Other | | 0.06558 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678381 -389.1819 -389.1819 51.133635 26.650589 0.13023668 126.62008 -389.1819 0 678400 -389.18196 -389.18196 -12.139858 4.2711592 -10.392063 -30.298669 -389.18196 0 678500 -389.18199 -389.18199 0.14178695 0.14134366 -0.14266934 0.42668653 -389.18199 0 678600 -389.18199 -389.18199 0.14978452 0.082971559 0.16696073 0.19942128 -389.18199 0 678700 -389.18199 -389.18199 0.0035597457 0.041043056 -0.010402498 -0.019961321 -389.18199 0 678800 -389.18199 -389.18199 -0.069907352 -0.016966081 -0.067693888 -0.12506209 -389.18199 0 678900 -389.18199 -389.18199 4.143833e-05 0.0019358154 -0.00073531367 -0.0010761868 -389.18199 0 678974 -389.18199 -389.18199 -0.0015680091 -0.0021531693 -0.0017110966 -0.00083976154 -389.18199 0 Loop time of 0.494456 on 1 procs for 593 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181897203 -389.18198869 -389.18198869 Force two-norm initial, final = 0.155023 3.44914e-06 Force max component initial, final = 0.15048 2.55908e-06 Final line search alpha, max atom move = 1 2.55908e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4099 | 0.4099 | 0.4099 | 0.0 | 82.90 Neigh | 0.014421 | 0.014421 | 0.014421 | 0.0 | 2.92 Comm | 0.016353 | 0.016353 | 0.016353 | 0.0 | 3.31 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.14 Other | | 0.05293 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678974 -389.17941 -389.17941 -32.623873 -136.33851 -24.632056 63.098947 -389.17941 0 679000 -389.17947 -389.17947 0.26901883 -1.9523134 1.0357749 1.723595 -389.17947 0 679100 -389.17947 -389.17947 0.034748796 -0.094728909 0.086737631 0.11223767 -389.17947 0 679200 -389.17947 -389.17947 0.022229784 0.1737865 0.051959309 -0.15905646 -389.17947 0 679300 -389.17947 -389.17947 0.0082751739 -0.055729418 0.019316139 0.061238801 -389.17947 0 679400 -389.17947 -389.17947 0.00027054724 -0.002678638 -0.00084687372 0.0043371534 -389.17947 0 679500 -389.17947 -389.17947 4.2946361e-05 7.1509025e-05 -1.7691689e-05 7.5021746e-05 -389.17947 0 679588 -389.17947 -389.17947 2.7565827e-05 0.00022687931 -0.00015609717 1.1915346e-05 -389.17947 0 Loop time of 0.497749 on 1 procs for 614 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.179412982 -389.179474123 -389.179474123 Force two-norm initial, final = 0.182488 3.33186e-07 Force max component initial, final = 0.162042 2.6969e-07 Final line search alpha, max atom move = 1 2.6969e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42061 | 0.42061 | 0.42061 | 0.0 | 84.50 Neigh | 0.0061572 | 0.0061572 | 0.0061572 | 0.0 | 1.24 Comm | 0.016176 | 0.016176 | 0.016176 | 0.0 | 3.25 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.13 Other | | 0.05398 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679588 -389.1879 -389.1879 2.4513222 -43.519853 -12.461498 63.335318 -389.1879 0 679600 -389.18798 -389.18798 -3.2104019 -5.2143358 -0.018268466 -4.3986015 -389.18798 0 679700 -389.18799 -389.18799 0.13041552 -0.53013611 0.36965474 0.55172794 -389.18799 0 679800 -389.18799 -389.18799 0.043993933 0.091757289 -0.048584654 0.088809163 -389.18799 0 679900 -389.18799 -389.18799 0.00063017589 0.00079922866 0.00054183967 0.00054945935 -389.18799 0 680000 -389.18799 -389.18799 1.6242539e-06 9.1000631e-05 -0.0001537753 6.7647427e-05 -389.18799 0 680100 -389.18799 -389.18799 2.3503153e-09 5.0162701e-09 -2.30944e-09 4.3441158e-09 -389.18799 0 680200 -389.18799 -389.18799 -7.2748533e-10 8.9034798e-12 1.3339456e-09 -3.5253051e-09 -389.18799 0 680201 -389.18799 -389.18799 5.7324067e-09 4.2869467e-09 4.8772153e-09 8.0330581e-09 -389.18799 0 Loop time of 0.491366 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187899496 -389.187993964 -389.187993964 Force two-norm initial, final = 0.100036 1.34826e-11 Force max component initial, final = 0.0752735 9.54632e-12 Final line search alpha, max atom move = 1 9.54632e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41488 | 0.41488 | 0.41488 | 0.0 | 84.43 Neigh | 0.0078499 | 0.0078499 | 0.0078499 | 0.0 | 1.60 Comm | 0.0157 | 0.0157 | 0.0157 | 0.0 | 3.20 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.14 Other | | 0.05214 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680201 -389.20637 -389.20637 -0.55231296 -24.100426 -23.228457 45.671944 -389.20637 0 680300 -389.20654 -389.20654 -0.024935049 0.010353008 -0.050360118 -0.034798037 -389.20654 0 680400 -389.20654 -389.20654 -0.0023890128 0.0010455222 -0.0089691826 0.00075662192 -389.20654 0 680500 -389.20654 -389.20654 0.00012009949 0.0020701703 -0.0013150039 -0.00039486796 -389.20654 0 680600 -389.20654 -389.20654 -0.00065687392 0.010086748 -0.0059122573 -0.0061451128 -389.20654 0 680700 -389.20654 -389.20654 -1.1772116e-06 7.6214693e-06 4.0607622e-06 -1.5213866e-05 -389.20654 0 680800 -389.20654 -389.20654 -4.4636609e-08 -3.8199744e-08 -3.494471e-08 -6.0765372e-08 -389.20654 0 680891 -389.20654 -389.20654 -9.0192868e-09 -1.8027851e-08 -6.0029898e-10 -8.429711e-09 -389.20654 0 Loop time of 0.579616 on 1 procs for 690 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.206371644 -389.206543319 -389.206543319 Force two-norm initial, final = 0.0866188 2.47193e-11 Force max component initial, final = 0.0542812 2.14275e-11 Final line search alpha, max atom move = 1 2.14275e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49198 | 0.49198 | 0.49198 | 0.0 | 84.88 Neigh | 0.0049343 | 0.0049343 | 0.0049343 | 0.0 | 0.85 Comm | 0.01831 | 0.01831 | 0.01831 | 0.0 | 3.16 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.14 Other | | 0.06345 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680891 -389.23723 -389.23723 20.947953 32.461484 -26.493138 56.875514 -389.23723 0 680900 -389.23744 -389.23744 0.87426794 -6.6422774 -3.1237049 12.388786 -389.23744 0 681000 -389.23746 -389.23746 -0.74570125 1.8686771 -1.1653173 -2.9404635 -389.23746 0 681100 -389.23746 -389.23746 0.10461223 0.1122876 0.092249248 0.10929985 -389.23746 0 681200 -389.23746 -389.23746 -0.01652716 -0.01086668 -0.01524363 -0.023471169 -389.23746 0 681300 -389.23746 -389.23746 -0.0047668933 -0.019293683 -0.0032171932 0.0082101964 -389.23746 0 681400 -389.23746 -389.23746 -5.3825061e-05 -4.5856538e-05 -6.6517691e-05 -4.9100955e-05 -389.23746 0 681412 -389.23746 -389.23746 -5.0534746e-07 2.0192179e-05 -1.4230714e-05 -7.4775078e-06 -389.23746 0 Loop time of 0.419562 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237231994 -389.237455645 -389.237455645 Force two-norm initial, final = 0.10424 3.29638e-08 Force max component initial, final = 0.0675967 2.39991e-08 Final line search alpha, max atom move = 1 2.39991e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35447 | 0.35447 | 0.35447 | 0.0 | 84.49 Neigh | 0.0059066 | 0.0059066 | 0.0059066 | 0.0 | 1.41 Comm | 0.01349 | 0.01349 | 0.01349 | 0.0 | 3.22 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.13 Other | | 0.04504 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681412 -389.2777 -389.2777 47.634365 99.377804 -16.378614 59.903905 -389.2777 0 681500 -389.27798 -389.27798 -1.0532293 -0.53371239 -1.4352397 -1.1907357 -389.27798 0 681600 -389.27798 -389.27798 -0.42322589 -0.50462928 -0.18688437 -0.57816403 -389.27798 0 681700 -389.27798 -389.27798 -0.24116555 -0.41666756 -0.078157966 -0.22867113 -389.27798 0 681800 -389.27798 -389.27798 0.083043979 0.08900906 0.071089496 0.089033382 -389.27798 0 681900 -389.27798 -389.27798 -5.8582443e-05 -0.0027045527 0.0015911913 0.00093761403 -389.27798 0 682000 -389.27798 -389.27798 0.00049059738 -0.005873867 0.010169278 -0.0028236187 -389.27798 0 682100 -389.27798 -389.27798 -5.333879e-05 -0.00020175637 3.2914395e-05 8.8256103e-06 -389.27798 0 682200 -389.27798 -389.27798 1.9100653e-06 1.9266342e-06 1.8190869e-06 1.9844747e-06 -389.27798 0 682300 -389.27798 -389.27798 -2.8333816e-09 2.0164452e-08 -4.3508171e-08 1.4843575e-08 -389.27798 0 682328 -389.27798 -389.27798 5.8442301e-10 -2.1951131e-09 -4.7251616e-10 4.4208983e-09 -389.27798 0 Loop time of 0.755241 on 1 procs for 916 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277702694 -389.27798183 -389.27798183 Force two-norm initial, final = 0.155047 9.33567e-12 Force max component initial, final = 0.118114 5.25439e-12 Final line search alpha, max atom move = 1 5.25439e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64211 | 0.64211 | 0.64211 | 0.0 | 85.02 Neigh | 0.005316 | 0.005316 | 0.005316 | 0.0 | 0.70 Comm | 0.024151 | 0.024151 | 0.024151 | 0.0 | 3.20 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.13 Other | | 0.08247 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682328 -389.3211 -389.3211 -47.396905 51.871577 -44.297099 -149.76519 -389.3211 0 682400 -389.32172 -389.32172 -0.34115427 -3.1001653 0.20182189 1.8748806 -389.32172 0 682500 -389.32172 -389.32172 -0.022577611 -0.020607824 -0.0073707287 -0.039754281 -389.32172 0 682600 -389.32172 -389.32172 -0.00089463756 -0.0027209038 0.004593617 -0.0045566259 -389.32172 0 682700 -389.32172 -389.32172 0.00010661093 -0.001022322 0.00051732036 0.00082483443 -389.32172 0 682800 -389.32172 -389.32172 -1.5890778e-07 -1.7066299e-06 6.3297623e-06 -5.0998557e-06 -389.32172 0 682826 -389.32172 -389.32172 1.0706348e-08 1.1207116e-08 1.002666e-08 1.0885268e-08 -389.32172 0 Loop time of 0.416839 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321098181 -389.321719437 -389.321719437 Force two-norm initial, final = 0.214632 2.27775e-11 Force max component initial, final = 0.178011 1.33187e-11 Final line search alpha, max atom move = 1 1.33187e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.337 | 0.337 | 0.337 | 0.0 | 80.85 Neigh | 0.022151 | 0.022151 | 0.022151 | 0.0 | 5.31 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 3.38 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.13 Other | | 0.04295 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682826 -389.36333 -389.36333 -164.80963 -58.978315 -61.567789 -373.88277 -389.36333 0 682900 -389.36509 -389.36509 -24.982308 -26.377985 -33.339039 -15.229901 -389.36509 0 683000 -389.36515 -389.36515 0.36879371 0.37589654 0.37974572 0.35073888 -389.36515 0 683100 -389.36515 -389.36515 -0.16927942 -0.1508796 -0.15708192 -0.19987674 -389.36515 0 683200 -389.36515 -389.36515 -0.0028944249 -0.0055026945 0.0049562863 -0.0081368664 -389.36515 0 683300 -389.36515 -389.36515 -0.00095926515 -0.00046972987 -0.0072456104 0.0048375448 -389.36515 0 683400 -389.36515 -389.36515 -1.2020995e-05 -5.8540227e-05 6.4656078e-06 1.6011634e-05 -389.36515 0 683500 -389.36515 -389.36515 -1.6603874e-06 -3.2795269e-06 -1.0913103e-06 -6.1032492e-07 -389.36515 0 683577 -389.36515 -389.36515 2.4663274e-06 1.9515609e-07 -6.4070306e-06 1.3610857e-05 -389.36515 0 Loop time of 0.646702 on 1 procs for 751 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 = -389.363331105 -389.365150647 -389.365150647 Force two-norm initial, final = 0.469556 1.79391e-08 Force max component initial, final = 0.444365 1.61793e-08 Final line search alpha, max atom move = 1 1.61793e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53113 | 0.53113 | 0.53113 | 0.0 | 82.13 Neigh | 0.024346 | 0.024346 | 0.024346 | 0.0 | 3.76 Comm | 0.021509 | 0.021509 | 0.021509 | 0.0 | 3.33 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.14 Other | | 0.06867 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683577 -389.40332 -389.40332 -140.04737 -53.575105 -60.674783 -305.89223 -389.40332 0 683600 -389.40442 -389.40442 -6.9167678 13.856298 15.279336 -49.885938 -389.40442 0 683700 -389.40463 -389.40463 -1.3720687 -0.74051273 -4.0467785 0.67108525 -389.40463 0 683800 -389.40463 -389.40463 -0.71683302 -0.57037088 -0.48088371 -1.0992445 -389.40463 0 683900 -389.40463 -389.40463 -0.088551046 -0.090614615 -0.15303273 -0.022005792 -389.40463 0 684000 -389.40463 -389.40463 0.039289396 0.085591655 0.0046437176 0.027632814 -389.40463 0 684100 -389.40463 -389.40463 0.0062225923 0.0054468465 0.00083034653 0.012390584 -389.40463 0 684200 -389.40463 -389.40463 0.051825355 0.033680822 0.071892994 0.049902249 -389.40463 0 684231 -389.40463 -389.40463 -0.00019591153 0.00012642511 -0.00092170232 0.00020754263 -389.40463 0 Loop time of 0.571441 on 1 procs for 654 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 = -389.403322985 -389.404628506 -389.404628506 Force two-norm initial, final = 0.389187 4.15488e-06 Force max component initial, final = 0.363447 1.0948e-06 Final line search alpha, max atom move = 1 1.0948e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45517 | 0.45517 | 0.45517 | 0.0 | 79.65 Neigh | 0.035547 | 0.035547 | 0.035547 | 0.0 | 6.22 Comm | 0.019834 | 0.019834 | 0.019834 | 0.0 | 3.47 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.16 Other | | 0.05984 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684231 -389.43092 -389.43092 -74.476764 -37.059491 -48.187935 -138.18286 -389.43092 0 684300 -389.43135 -389.43135 -0.35153679 -1.6245974 -1.0723366 1.6423237 -389.43135 0 684400 -389.43136 -389.43136 -0.01754554 0.0088971039 -0.033031337 -0.028502386 -389.43136 0 684500 -389.43136 -389.43136 0.04649356 0.030947791 0.054542974 0.053989914 -389.43136 0 684600 -389.43136 -389.43136 -0.004470927 -0.0012401491 -0.0058829731 -0.006289659 -389.43136 0 684700 -389.43136 -389.43136 -0.00025179185 -0.00039409398 -0.00010766979 -0.00025361176 -389.43136 0 684800 -389.43136 -389.43136 -0.00017106822 -0.00017799793 -0.00019917959 -0.00013602715 -389.43136 0 684900 -389.43136 -389.43136 -0.00013602164 -5.7755728e-05 -0.0001845797 -0.00016572949 -389.43136 0 685000 -389.43136 -389.43136 -1.928949e-08 -4.3718253e-08 -4.3205746e-08 2.905553e-08 -389.43136 0 685100 -389.43136 -389.43136 5.731346e-10 -4.7258446e-10 2.2479624e-09 -5.5974135e-11 -389.43136 0 685195 -389.43136 -389.43136 -8.0753931e-10 -6.205946e-09 -2.3709992e-09 6.1543272e-09 -389.43136 0 Loop time of 0.808985 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430918963 -389.431360028 -389.431360028 Force two-norm initial, final = 0.190862 1.25147e-11 Force max component initial, final = 0.164143 7.37068e-12 Final line search alpha, max atom move = 1 7.37068e-12 Iterations, force evaluations = 964 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67269 | 0.67269 | 0.67269 | 0.0 | 83.15 Neigh | 0.019903 | 0.019903 | 0.019903 | 0.0 | 2.46 Comm | 0.027222 | 0.027222 | 0.027222 | 0.0 | 3.36 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.14 Other | | 0.08787 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685195 -389.43862 -389.43862 -52.978039 -54.000575 -38.257843 -66.675698 -389.43862 0 685200 -389.43867 -389.43867 17.046251 17.68675 11.878498 21.573506 -389.43867 0 685300 -389.43872 -389.43872 0.199896 0.10950471 0.21335977 0.27682352 -389.43872 0 685400 -389.43872 -389.43872 0.17604824 0.019903564 0.557637 -0.049395831 -389.43872 0 685500 -389.43872 -389.43872 0.41618558 0.32916946 0.43203463 0.48735266 -389.43872 0 685600 -389.43872 -389.43872 0.39003953 0.12870211 0.53727241 0.50414407 -389.43872 0 685700 -389.43872 -389.43872 0.042949647 0.043540162 0.048261982 0.037046798 -389.43872 0 685800 -389.43872 -389.43872 0.054262459 0.14047598 -0.020443098 0.042754497 -389.43872 0 685900 -389.43872 -389.43872 -0.14357448 -0.15251247 -0.12778299 -0.15042797 -389.43872 0 685947 -389.43872 -389.43872 6.9993499e-05 0.0013038649 -0.00025998261 -0.00083390181 -389.43872 0 Loop time of 0.60988 on 1 procs for 752 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438620976 -389.438718912 -389.438718912 Force two-norm initial, final = 0.114466 2.31026e-06 Force max component initial, final = 0.079192 1.54847e-06 Final line search alpha, max atom move = 1 1.54847e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50591 | 0.50591 | 0.50591 | 0.0 | 82.95 Neigh | 0.018573 | 0.018573 | 0.018573 | 0.0 | 3.05 Comm | 0.019947 | 0.019947 | 0.019947 | 0.0 | 3.27 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.14 Other | | 0.06443 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685947 -389.42364 -389.42364 -69.340911 -94.254012 -23.174184 -90.594538 -389.42364 0 686000 -389.42369 -389.42369 2.121697 2.1790201 2.1529565 2.0331145 -389.42369 0 686100 -389.42369 -389.42369 -0.007388416 -0.024279918 0.016979984 -0.014865313 -389.42369 0 686200 -389.42369 -389.42369 1.0833157e-05 -0.00013849268 0.00034364583 -0.00017265369 -389.42369 0 686263 -389.42369 -389.42369 -5.5890298e-05 -0.00023658622 0.00029432155 -0.00022540622 -389.42369 0 Loop time of 0.27484 on 1 procs for 316 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423638056 -389.423692545 -389.423692545 Force two-norm initial, final = 0.15892 1.50086e-06 Force max component initial, final = 0.111935 3.60156e-07 Final line search alpha, max atom move = 1 3.60156e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22653 | 0.22653 | 0.22653 | 0.0 | 82.42 Neigh | 0.0093334 | 0.0093334 | 0.0093334 | 0.0 | 3.40 Comm | 0.0091631 | 0.0091631 | 0.0091631 | 0.0 | 3.33 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.14 Other | | 0.02936 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686263 -389.37818 -389.37818 40.682824 -8.2074189 20.649924 109.60597 -389.37818 0 686300 -389.37905 -389.37905 -6.8727139 -9.0469778 -6.0530653 -5.5180987 -389.37905 0 686400 -389.37906 -389.37906 0.14864996 0.14384008 0.16317021 0.13893959 -389.37906 0 686500 -389.37906 -389.37906 0.0073529792 0.019310533 0.017809421 -0.015061017 -389.37906 0 686509 -389.37906 -389.37906 0.0022072332 0.0020879092 0.0019863106 0.0025474798 -389.37906 0 Loop time of 0.204929 on 1 procs for 246 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 = -389.378182526 -389.379060731 -389.379060731 Force two-norm initial, final = 0.179786 6.00389e-06 Force max component initial, final = 0.130155 3.02503e-06 Final line search alpha, max atom move = 1 3.02503e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16946 | 0.16946 | 0.16946 | 0.0 | 82.69 Neigh | 0.0065489 | 0.0065489 | 0.0065489 | 0.0 | 3.20 Comm | 0.0067222 | 0.0067222 | 0.0067222 | 0.0 | 3.28 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.13 Other | | 0.02187 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686509 -389.30379 -389.30379 216.65932 141.95334 81.494425 426.53019 -389.30379 0 686600 -389.30717 -389.30717 15.318069 26.262407 10.274601 9.4172001 -389.30717 0 686700 -389.30719 -389.30719 0.22583026 -0.51487004 0.85479635 0.33756446 -389.30719 0 686800 -389.30719 -389.30719 0.30658283 0.17263321 0.045478918 0.70163635 -389.30719 0 686900 -389.30719 -389.30719 0.052918541 -0.19206406 0.22909612 0.12172357 -389.30719 0 687000 -389.30719 -389.30719 0.027141575 0.041951161 0.027304774 0.012168791 -389.30719 0 687100 -389.30719 -389.30719 0.0070248435 -0.00357219 0.001570636 0.023076085 -389.30719 0 687200 -389.30719 -389.30719 0.00090131332 -0.0061503934 0.010549755 -0.0016954219 -389.30719 0 687300 -389.30719 -389.30719 5.3015924e-07 -1.6097575e-05 -2.8143723e-05 4.5831776e-05 -389.30719 0 687400 -389.30719 -389.30719 1.0955962e-07 -1.415706e-07 4.0633021e-08 4.2961645e-07 -389.30719 0 687500 -389.30719 -389.30719 -1.3742228e-09 -2.8824124e-09 -1.7128516e-09 4.7259558e-10 -389.30719 0 687591 -389.30719 -389.30719 -3.1542306e-09 -7.9984721e-09 5.1574106e-09 -6.6216304e-09 -389.30719 0 Loop time of 0.877423 on 1 procs for 1082 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303791771 -389.307192846 -389.307192846 Force two-norm initial, final = 0.587161 1.38349e-11 Force max component initial, final = 0.506526 9.50199e-12 Final line search alpha, max atom move = 1 9.50199e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72901 | 0.72901 | 0.72901 | 0.0 | 83.09 Neigh | 0.025234 | 0.025234 | 0.025234 | 0.0 | 2.88 Comm | 0.028474 | 0.028474 | 0.028474 | 0.0 | 3.25 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.03 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.14 Other | | 0.09328 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14355 ave 14355 max 14355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14355 Ave neighs/atom = 123.75 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687591 -389.20908 -389.20908 275.34695 141.56701 61.889325 622.5845 -389.20908 0 687600 -389.21355 -389.21355 -392.64937 -462.33515 -514.76391 -200.84904 -389.21355 0 687700 -389.2147 -389.2147 0.072039938 -6.2648141 0.0265145 6.4544194 -389.2147 0 687800 -389.21471 -389.21471 -0.073218396 0.54894335 -0.51396534 -0.25463319 -389.21471 0 687900 -389.21471 -389.21471 -0.15024335 0.1614854 -0.82754686 0.21533142 -389.21471 0 688000 -389.21471 -389.21471 -0.069875372 -0.12435008 -0.029014566 -0.056261469 -389.21471 0 688100 -389.21471 -389.21471 -0.099727234 -0.11393503 -0.093983248 -0.091263423 -389.21471 0 Loop time of 0.4396 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209077111 -389.214711687 -389.214711687 Force two-norm initial, final = 0.813168 0.000207838 Force max component initial, final = 0.739561 0.000135413 Final line search alpha, max atom move = 1 0.000135413 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34166 | 0.34166 | 0.34166 | 0.0 | 77.72 Neigh | 0.038324 | 0.038324 | 0.038324 | 0.0 | 8.72 Comm | 0.015301 | 0.015301 | 0.015301 | 0.0 | 3.48 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.13 Other | | 0.04365 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688100 -389.09891 -389.09891 332.31388 141.4223 84.138852 771.3805 -389.09891 0 688200 -389.10674 -389.10674 28.569545 23.733041 17.52209 44.453505 -389.10674 0 688300 -389.10677 -389.10677 0.17338035 -0.74477553 1.8109762 -0.54605964 -389.10677 0 688400 -389.10677 -389.10677 0.31141482 0.74742171 -0.65860499 0.84542773 -389.10677 0 688500 -389.10677 -389.10677 0.21934253 0.20153982 0.18856915 0.26791863 -389.10677 0 688600 -389.10677 -389.10677 0.0065110688 0.0057312938 -0.030499208 0.044301121 -389.10677 0 688700 -389.10677 -389.10677 0.00027544364 0.00026842982 0.00050373755 5.4163543e-05 -389.10677 0 688701 -389.10677 -389.10677 -0.0011210442 -0.0078579944 -0.005124234 0.0096190958 -389.10677 0 Loop time of 0.550174 on 1 procs for 601 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.098910556 -389.106772097 -389.106772097 Force two-norm initial, final = 0.991651 1.61408e-05 Force max component initial, final = 0.916647 1.1429e-05 Final line search alpha, max atom move = 1 1.1429e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42259 | 0.42259 | 0.42259 | 0.0 | 76.81 Neigh | 0.050549 | 0.050549 | 0.050549 | 0.0 | 9.19 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 3.66 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.13 Other | | 0.05609 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688701 -388.9832 -388.9832 415.23256 209.14844 154.12016 882.42909 -388.9832 0 688800 -388.9934 -388.9934 22.331153 24.789294 18.83782 23.366346 -388.9934 0 688900 -388.99357 -388.99357 -1.6331184 -2.7634745 -0.90952708 -1.2263537 -388.99357 0 689000 -388.99357 -388.99357 -0.61130753 0.069736927 -1.0319277 -0.87173186 -388.99357 0 689100 -388.99357 -388.99357 -2.1730247 -2.9600517 0.060680307 -3.6197026 -388.99357 0 689200 -388.99357 -388.99357 0.0022826893 -0.027602803 -0.006003008 0.040453878 -388.99357 0 689265 -388.99357 -388.99357 -0.00086960562 -0.0040517967 -0.0014016749 0.0028446547 -388.99357 0 Loop time of 0.49024 on 1 procs for 564 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983204018 -388.993572384 -388.993572384 Force two-norm initial, final = 1.147 6.35297e-06 Force max component initial, final = 1.04912 4.82188e-06 Final line search alpha, max atom move = 1 4.82188e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38278 | 0.38278 | 0.38278 | 0.0 | 78.08 Neigh | 0.040393 | 0.040393 | 0.040393 | 0.0 | 8.24 Comm | 0.017218 | 0.017218 | 0.017218 | 0.0 | 3.51 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.12 Other | | 0.04913 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689265 -388.87697 -388.87697 494.07907 323.85749 206.47946 951.90025 -388.87697 0 689300 -388.88823 -388.88823 -8.6860174 -32.423108 17.375943 -11.010888 -388.88823 0 689400 -388.88947 -388.88947 -2.968875 -2.101927 -1.6102639 -5.1944341 -388.88947 0 689500 -388.88949 -388.88949 0.15541362 0.72146676 0.35456855 -0.60979444 -388.88949 0 689600 -388.88949 -388.88949 -0.42687459 -0.63995058 -0.26544522 -0.37522797 -388.88949 0 689700 -388.88949 -388.88949 -0.14041843 -0.32101066 -0.28975088 0.18950624 -388.88949 0 689800 -388.88949 -388.88949 -0.41576009 -0.81635339 -0.16354232 -0.26738454 -388.88949 0 689900 -388.88949 -388.88949 -0.11195475 -0.13322339 -0.13859884 -0.064042001 -388.88949 0 690000 -388.88949 -388.88949 0.423932 0.51611105 0.28769026 0.46799467 -388.88949 0 690100 -388.88949 -388.88949 0.0075367582 0.026411892 -0.033748363 0.029946745 -388.88949 0 690200 -388.88949 -388.88949 0.00030610862 0.00041523903 0.00025746608 0.00024562074 -388.88949 0 690234 -388.88949 -388.88949 0.00019600789 -0.00028975507 0.00053633289 0.00034144585 -388.88949 0 Loop time of 0.835488 on 1 procs for 969 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.876971968 -388.889490035 -388.889490035 Force two-norm initial, final = 1.26953 8.35703e-07 Force max component initial, final = 1.13256 6.38676e-07 Final line search alpha, max atom move = 1 6.38676e-07 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67079 | 0.67079 | 0.67079 | 0.0 | 80.29 Neigh | 0.046762 | 0.046762 | 0.046762 | 0.0 | 5.60 Comm | 0.028764 | 0.028764 | 0.028764 | 0.0 | 3.44 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.13 Other | | 0.08788 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 109 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690234 -388.86041 -388.86041 110.92264 47.121403 103.08536 182.56114 -388.86041 0 690300 -388.8611 -388.8611 -0.62379132 0.58792946 -1.9075906 -0.55171287 -388.8611 0 690400 -388.86112 -388.86112 -0.041614435 0.069414777 -0.062401321 -0.13185676 -388.86112 0 690500 -388.86112 -388.86112 0.0016171802 -0.0040236014 -0.00074548845 0.0096206303 -388.86112 0 690552 -388.86112 -388.86112 5.1466896e-05 0.0034769881 0.0014104776 -0.004733065 -388.86112 0 Loop time of 0.273226 on 1 procs for 318 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.86041341 -388.861117839 -388.861117839 Force two-norm initial, final = 0.26884 7.22764e-06 Force max component initial, final = 0.217407 5.63687e-06 Final line search alpha, max atom move = 1 5.63687e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21543 | 0.21543 | 0.21543 | 0.0 | 78.85 Neigh | 0.020353 | 0.020353 | 0.020353 | 0.0 | 7.45 Comm | 0.0095708 | 0.0095708 | 0.0095708 | 0.0 | 3.50 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.13 Other | | 0.02745 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690552 -388.76328 -388.76328 400.41414 289.76603 124.21762 787.25877 -388.76328 0 690600 -388.77264 -388.77264 -128.36437 -145.69196 -131.68195 -107.71921 -388.77264 0 690700 -388.77313 -388.77313 0.038189619 0.035834206 -2.247414 2.3261487 -388.77313 0 690800 -388.77313 -388.77313 1.3093769 2.0475507 0.38833298 1.4922471 -388.77313 0 690900 -388.77313 -388.77313 0.71844451 0.19435339 1.7506568 0.21032333 -388.77313 0 691000 -388.77313 -388.77313 -0.022661084 -0.025644796 -0.026013145 -0.016325311 -388.77313 0 691100 -388.77313 -388.77313 -0.074513544 -0.047773396 -0.10650498 -0.069262255 -388.77313 0 691200 -388.77313 -388.77313 -0.016224258 -0.017801602 -0.016092084 -0.014779088 -388.77313 0 691300 -388.77313 -388.77313 -0.025149192 -0.02507769 -0.024091782 -0.026278104 -388.77313 0 691400 -388.77313 -388.77313 0.00027952698 0.00028922965 0.00025397055 0.00029538074 -388.77313 0 691500 -388.77313 -388.77313 -1.4108337e-06 -1.5607351e-06 -1.3083776e-06 -1.3633883e-06 -388.77313 0 691508 -388.77313 -388.77313 1.7360398e-07 -6.1135709e-07 1.7454505e-06 -6.1328151e-07 -388.77313 0 Loop time of 0.818585 on 1 procs for 956 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 = -388.763281127 -388.773129776 -388.773129776 Force two-norm initial, final = 1.05307 2.39395e-09 Force max component initial, final = 0.937738 2.08086e-09 Final line search alpha, max atom move = 1 2.08086e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65324 | 0.65324 | 0.65324 | 0.0 | 79.80 Neigh | 0.052835 | 0.052835 | 0.052835 | 0.0 | 6.45 Comm | 0.027848 | 0.027848 | 0.027848 | 0.0 | 3.40 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.12 Other | | 0.08343 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 140 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691508 -388.69152 -388.69152 366.85252 304.85179 112.16263 683.54313 -388.69152 0 691600 -388.70101 -388.70101 -4.2329935 -1.4494674 -8.2068609 -3.0426523 -388.70101 0 691700 -388.70125 -388.70125 0.43768301 -0.25206554 2.2418156 -0.676701 -388.70125 0 691800 -388.70125 -388.70125 -0.066492457 -0.059450464 -0.059523134 -0.080503773 -388.70125 0 691900 -388.70125 -388.70125 -0.0017113234 0.041224183 -0.048573107 0.0022149533 -388.70125 0 692000 -388.70125 -388.70125 -0.031341008 -0.03189979 -0.077844459 0.015721225 -388.70125 0 692100 -388.70125 -388.70125 -0.041436919 -0.043405891 -0.016762371 -0.064142495 -388.70125 0 692200 -388.70125 -388.70125 -0.014420361 -0.014104005 -0.046782617 0.017625538 -388.70125 0 692300 -388.70125 -388.70125 -0.0054512172 -0.010547086 -0.0036865217 -0.0021200436 -388.70125 0 692400 -388.70125 -388.70125 -0.0008118949 -0.00053279659 -0.00048070287 -0.0014221852 -388.70125 0 692455 -388.70125 -388.70125 -6.902215e-07 -2.2146599e-05 -6.9512427e-06 2.7027177e-05 -388.70125 0 Loop time of 0.780417 on 1 procs for 947 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 = -388.691523996 -388.701254276 -388.701254276 Force two-norm initial, final = 0.938515 1.07185e-07 Force max component initial, final = 0.814851 3.22154e-08 Final line search alpha, max atom move = 1 3.22154e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64631 | 0.64631 | 0.64631 | 0.0 | 82.82 Neigh | 0.025253 | 0.025253 | 0.025253 | 0.0 | 3.24 Comm | 0.024759 | 0.024759 | 0.024759 | 0.0 | 3.17 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.14 Other | | 0.08285 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692455 -388.64114 -388.64114 302.76147 298.61829 99.792567 509.87356 -388.64114 0 692500 -388.64948 -388.64948 17.786524 16.741678 16.26984 20.348054 -388.64948 0 692600 -388.65114 -388.65114 -23.630383 -15.768947 -18.188468 -36.933735 -388.65114 0 692700 -388.65123 -388.65123 -0.021746591 -0.015499871 -0.11795844 0.068218537 -388.65123 0 692800 -388.65123 -388.65123 0.16785182 0.61571422 0.32643814 -0.43859691 -388.65123 0 692900 -388.65123 -388.65123 0.0013466099 0.0025937565 0.024245194 -0.02279912 -388.65123 0 693000 -388.65123 -388.65123 0.0070737017 0.0080555336 0.0030485398 0.010117032 -388.65123 0 693100 -388.65123 -388.65123 -0.00043343546 -0.00046209619 -0.00031232824 -0.00052588196 -388.65123 0 693200 -388.65123 -388.65123 4.2243988e-07 4.4013148e-07 3.5116247e-07 4.760257e-07 -388.65123 0 693300 -388.65123 -388.65123 2.2173276e-07 1.2881766e-07 3.4772752e-07 1.8865311e-07 -388.65123 0 693400 -388.65123 -388.65123 -1.4076856e-08 -2.5793136e-08 -1.4169171e-08 -2.2682606e-09 -388.65123 0 693432 -388.65123 -388.65123 2.5875751e-09 1.7221085e-09 3.2994211e-09 2.7411956e-09 -388.65123 0 Loop time of 0.813403 on 1 procs for 977 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.641140858 -388.651230782 -388.651230782 Force two-norm initial, final = 0.744927 6.70631e-12 Force max component initial, final = 0.608407 3.94228e-12 Final line search alpha, max atom move = 1 3.94228e-12 Iterations, force evaluations = 977 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63733 | 0.63733 | 0.63733 | 0.0 | 78.35 Neigh | 0.064655 | 0.064655 | 0.064655 | 0.0 | 7.95 Comm | 0.0286 | 0.0286 | 0.0286 | 0.0 | 3.52 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.13 Other | | 0.08159 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14224 ave 14224 max 14224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14224 Ave neighs/atom = 122.621 Neighbor list builds = 163 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693432 -388.61202 -388.61202 258.68342 299.10485 68.765523 408.17987 -388.61202 0 693500 -388.61819 -388.61819 -103.5699 4.8043671 -135.5761 -179.93795 -388.61819 0 693600 -388.61855 -388.61855 -0.0044243921 -1.0088907 -1.2434268 2.2390444 -388.61855 0 693700 -388.61856 -388.61856 -0.20174949 0.049202606 -0.54088703 -0.11356405 -388.61856 0 693800 -388.61856 -388.61856 -0.40551659 -0.69479884 -0.37112486 -0.15062607 -388.61856 0 693900 -388.61856 -388.61856 -0.099010077 0.072572405 -0.15061628 -0.21898636 -388.61856 0 694000 -388.61856 -388.61856 -0.08327971 -0.063511118 -0.17598991 -0.010338106 -388.61856 0 694100 -388.61856 -388.61856 -0.07239914 -0.13365348 -0.056724112 -0.02681983 -388.61856 0 694200 -388.61856 -388.61856 -0.010533768 -0.010927015 -0.0083210238 -0.012353264 -388.61856 0 694300 -388.61856 -388.61856 -1.1004746e-05 -1.3031055e-05 -1.2279254e-05 -7.7039276e-06 -388.61856 0 694400 -388.61856 -388.61856 -1.1385501e-06 5.4031341e-07 6.1893534e-07 -4.5748991e-06 -388.61856 0 694500 -388.61856 -388.61856 -1.2667749e-07 -2.7677365e-07 -1.4309732e-08 -8.8949089e-08 -388.61856 0 694532 -388.61856 -388.61856 8.6326199e-08 7.7102125e-08 1.2472887e-07 5.7147603e-08 -388.61856 0 Loop time of 0.810018 on 1 procs for 1100 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 = -388.612021165 -388.61855677 -388.61855677 Force two-norm initial, final = 0.631758 1.90087e-10 Force max component initial, final = 0.487591 1.49166e-10 Final line search alpha, max atom move = 1 1.49166e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66744 | 0.66744 | 0.66744 | 0.0 | 82.40 Neigh | 0.03214 | 0.03214 | 0.03214 | 0.0 | 3.97 Comm | 0.026886 | 0.026886 | 0.026886 | 0.0 | 3.32 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.03 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.13 Other | | 0.08226 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694532 -388.59784 -388.59784 329.57306 424.46132 83.379365 480.87851 -388.59784 0 694600 -388.60763 -388.60763 86.414552 56.446544 200.57264 2.224475 -388.60763 0 694700 -388.61367 -388.61367 -9.9948062 -40.740418 102.08559 -91.329594 -388.61367 0 694800 -388.61391 -388.61391 -0.73933071 -1.4667055 -0.48424951 -0.26703718 -388.61391 0 694900 -388.61391 -388.61391 0.00085243399 0.94083805 -0.50780116 -0.43047959 -388.61391 0 695000 -388.61392 -388.61392 -2.7161576 -2.5396612 -3.3244632 -2.2843484 -388.61392 0 695100 -388.61392 -388.61392 0.062676551 0.040424459 0.10407885 0.043526341 -388.61392 0 695200 -388.61392 -388.61392 0.0035719773 0.0052862336 0.00094752747 0.0044821708 -388.61392 0 695300 -388.61392 -388.61392 -1.0016037e-06 1.2733009e-05 2.0036103e-05 -3.5773923e-05 -388.61392 0 695400 -388.61392 -388.61392 5.789597e-07 7.7802676e-07 8.3408538e-07 1.2476696e-07 -388.61392 0 695500 -388.61392 -388.61392 9.888664e-09 -2.1473161e-08 2.0778284e-08 3.036087e-08 -388.61392 0 695600 -388.61392 -388.61392 -1.1839162e-08 3.0484648e-08 3.0240162e-09 -6.902615e-08 -388.61392 0 695634 -388.61392 -388.61392 9.1663496e-10 2.6212041e-09 -1.2788812e-09 1.407582e-09 -388.61392 0 Loop time of 0.843537 on 1 procs for 1102 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.5978362 -388.613915746 -388.613915746 Force two-norm initial, final = 0.788021 8.27524e-12 Force max component initial, final = 0.574946 3.14187e-12 Final line search alpha, max atom move = 1 3.14187e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67958 | 0.67958 | 0.67958 | 0.0 | 80.56 Neigh | 0.049404 | 0.049404 | 0.049404 | 0.0 | 5.86 Comm | 0.028558 | 0.028558 | 0.028558 | 0.0 | 3.39 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.03 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.13 Other | | 0.08466 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 139 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695634 -388.62164 -388.62164 173.3742 161.10208 122.00326 237.01726 -388.62164 0 695700 -388.62296 -388.62296 -3.5158124 -5.1213159 -7.767083 2.3409616 -388.62296 0 695800 -388.62306 -388.62306 -5.2300967 -9.8580492 -6.7573366 0.92509559 -388.62306 0 695900 -388.62306 -388.62306 -1.6893425 -0.41766227 -1.6601874 -2.9901778 -388.62306 0 696000 -388.62306 -388.62306 -1.2139742 -1.4626959 -1.1698341 -1.0093924 -388.62306 0 696100 -388.62307 -388.62307 -0.52629 -0.87483893 -0.55173645 -0.15229462 -388.62307 0 696200 -388.62307 -388.62307 -0.075175627 -0.098874523 -0.12794897 0.0012966095 -388.62307 0 696300 -388.62307 -388.62307 -0.039046797 0.036457841 -0.10206089 -0.051537342 -388.62307 0 696400 -388.62307 -388.62307 8.8480191e-05 0.00042975553 0.0032067835 -0.0033710985 -388.62307 0 696500 -388.62307 -388.62307 0.0017281365 0.0017175942 0.0020054273 0.0014613879 -388.62307 0 696507 -388.62307 -388.62307 2.9694561e-05 -0.00080766125 1.0213702e-05 0.00088653123 -388.62307 0 Loop time of 0.686347 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621638442 -388.623065818 -388.623065818 Force two-norm initial, final = 0.379536 1.46883e-06 Force max component initial, final = 0.284149 1.06299e-06 Final line search alpha, max atom move = 1 1.06299e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55509 | 0.55509 | 0.55509 | 0.0 | 80.88 Neigh | 0.035727 | 0.035727 | 0.035727 | 0.0 | 5.21 Comm | 0.02342 | 0.02342 | 0.02342 | 0.0 | 3.41 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.03 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.14 Other | | 0.07099 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 93 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696507 -388.62748 -388.62748 125.35631 101.23732 129.51465 145.31696 -388.62748 0 696600 -388.62795 -388.62795 -0.11382221 -1.8513682 3.891722 -2.3818204 -388.62795 0 696700 -388.62796 -388.62796 -2.5692621 -2.9685779 -2.7129131 -2.0262952 -388.62796 0 696800 -388.62796 -388.62796 0.039552253 -0.0049895875 -0.00245062 0.12609697 -388.62796 0 696889 -388.62796 -388.62796 -0.012558305 -0.023802053 -0.022935443 0.0090625813 -388.62796 0 Loop time of 0.323909 on 1 procs for 382 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 = -388.627478467 -388.627960632 -388.627960632 Force two-norm initial, final = 0.266287 4.12551e-05 Force max component initial, final = 0.174304 2.85577e-05 Final line search alpha, max atom move = 1 2.85577e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25207 | 0.25207 | 0.25207 | 0.0 | 77.82 Neigh | 0.026686 | 0.026686 | 0.026686 | 0.0 | 8.24 Comm | 0.011717 | 0.011717 | 0.011717 | 0.0 | 3.62 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.13 Other | | 0.03296 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696889 -388.62501 -388.62501 -67.095458 -54.059064 -71.609558 -75.617752 -388.62501 0 696900 -388.6251 -388.6251 6.7910511 12.351571 5.5577098 2.4638725 -388.6251 0 697000 -388.62515 -388.62515 -4.9430205 -2.0088081 -3.1897534 -9.6305001 -388.62515 0 697100 -388.62515 -388.62515 -1.2132336 -2.3670878 -0.057942087 -1.2146708 -388.62515 0 697200 -388.62516 -388.62516 -1.5976917 -1.7087592 -0.62720216 -2.4571138 -388.62516 0 697300 -388.62516 -388.62516 -0.39979535 -0.69532804 -0.44014462 -0.063913378 -388.62516 0 697400 -388.62516 -388.62516 -0.29601942 -0.31797162 -0.43292249 -0.13716415 -388.62516 0 697500 -388.62516 -388.62516 -0.22393544 -0.15306042 -0.058257617 -0.46048829 -388.62516 0 697600 -388.62516 -388.62516 -0.016879431 -0.049388878 -0.0042115035 0.0029620878 -388.62516 0 697651 -388.62516 -388.62516 0.0084416535 -0.04004274 0.013474302 0.051893399 -388.62516 0 Loop time of 0.593775 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 = -388.625014242 -388.625157571 -388.625157571 Force two-norm initial, final = 0.142334 8.059e-05 Force max component initial, final = 0.0907293 6.22589e-05 Final line search alpha, max atom move = 1 6.22589e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49775 | 0.49775 | 0.49775 | 0.0 | 83.83 Neigh | 0.011802 | 0.011802 | 0.011802 | 0.0 | 1.99 Comm | 0.019507 | 0.019507 | 0.019507 | 0.0 | 3.29 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.13 Other | | 0.0638 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697651 -388.61595 -388.61595 -156.94473 -143.45893 -126.60894 -200.76632 -388.61595 0 697700 -388.61717 -388.61717 21.941445 9.7496014 2.9639565 53.110776 -388.61717 0 697800 -388.61752 -388.61752 0.74437813 -0.13974447 0.30167349 2.0712054 -388.61752 0 697900 -388.61755 -388.61755 0.50301708 1.0412783 -0.76331122 1.2310842 -388.61755 0 698000 -388.61755 -388.61755 0.39293399 0.89779368 0.074396012 0.20661229 -388.61755 0 698100 -388.61755 -388.61755 -0.12013283 -0.054744009 -0.15277774 -0.15287674 -388.61755 0 698200 -388.61755 -388.61755 -0.011186823 -0.016424817 -0.010503302 -0.0066323506 -388.61755 0 698300 -388.61755 -388.61755 -0.010077475 -0.014462259 -0.010854786 -0.0049153805 -388.61755 0 698400 -388.61755 -388.61755 -0.00020061919 -0.00034405143 0.00023521866 -0.0004930248 -388.61755 0 698500 -388.61755 -388.61755 -2.3433359e-05 -2.6583294e-05 -2.7412703e-05 -1.630408e-05 -388.61755 0 698600 -388.61755 -388.61755 3.3881605e-08 2.4721374e-07 3.1173678e-07 -4.573057e-07 -388.61755 0 698700 -388.61755 -388.61755 -5.1655206e-09 -2.8255337e-09 -1.4105272e-08 1.4342442e-09 -388.61755 0 698753 -388.61755 -388.61755 -7.0982471e-09 -1.3777683e-09 -9.0466544e-09 -1.0870319e-08 -388.61755 0 Loop time of 0.867376 on 1 procs for 1102 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 = -388.615953523 -388.617554983 -388.617554983 Force two-norm initial, final = 0.337378 1.7276e-11 Force max component initial, final = 0.240844 1.30397e-11 Final line search alpha, max atom move = 1 1.30397e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70163 | 0.70163 | 0.70163 | 0.0 | 80.89 Neigh | 0.047462 | 0.047462 | 0.047462 | 0.0 | 5.47 Comm | 0.029345 | 0.029345 | 0.029345 | 0.0 | 3.38 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.03 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.13 Other | | 0.08757 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698753 -388.6093 -388.6093 -269.85505 -274.07029 -118.45095 -417.04392 -388.6093 0 698800 -388.61538 -388.61538 142.38302 241.23051 257.4139 -71.495364 -388.61538 0 698900 -388.61657 -388.61657 7.5152416 1.6576131 17.779417 3.1086944 -388.61657 0 699000 -388.61679 -388.61679 8.3881568 2.0846677 15.064317 8.0154854 -388.61679 0 699100 -388.61687 -388.61687 0.95902597 1.083073 1.0671908 0.72681411 -388.61687 0 699200 -388.61687 -388.61687 0.15106158 0.19779005 0.072887268 0.18250743 -388.61687 0 699300 -388.61687 -388.61687 0.14820782 0.075545223 0.20488811 0.16419013 -388.61687 0 699400 -388.61687 -388.61687 0.18663974 0.066830225 0.28144306 0.21164594 -388.61687 0 699500 -388.61687 -388.61687 -0.024201854 -0.33103266 -0.066490933 0.32491803 -388.61687 0 699600 -388.61687 -388.61687 -0.03956966 -0.039140611 -0.07955584 -1.2527545e-05 -388.61687 0 699700 -388.61687 -388.61687 0.00077248992 0.00019241797 0.0029981849 -0.00087313313 -388.61687 0 699769 -388.61687 -388.61687 -0.00055452446 -0.00042198625 -0.0005572251 -0.00068436202 -388.61687 0 Loop time of 0.827999 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609298851 -388.616873551 -388.616873551 Force two-norm initial, final = 0.623291 1.25784e-06 Force max component initial, final = 0.499846 8.20214e-07 Final line search alpha, max atom move = 1 8.20214e-07 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64347 | 0.64347 | 0.64347 | 0.0 | 77.71 Neigh | 0.07391 | 0.07391 | 0.07391 | 0.0 | 8.93 Comm | 0.02904 | 0.02904 | 0.02904 | 0.0 | 3.51 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.13 Other | | 0.08031 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 204 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699769 -388.62723 -388.62723 -352.79017 -424.05716 -92.537016 -541.77634 -388.62723 0 699800 -388.63481 -388.63481 28.474114 36.578259 24.881925 23.96216 -388.63481 0 699900 -388.63806 -388.63806 -23.347987 -19.086656 -38.780198 -12.177108 -388.63806 0 700000 -388.6381 -388.6381 -0.19381569 -0.3191293 -0.45002939 0.18771163 -388.6381 0 700100 -388.63811 -388.63811 -0.11095238 -1.8507474 -1.1945369 2.7124272 -388.63811 0 700200 -388.63811 -388.63811 -0.15053261 -0.0086937852 -0.35423292 -0.088671137 -388.63811 0 700300 -388.63811 -388.63811 0.0096093243 0.0093937394 0.010056495 0.0093777386 -388.63811 0 700400 -388.63811 -388.63811 -0.00035518357 -0.00036334016 -0.00038403064 -0.0003181799 -388.63811 0 700415 -388.63811 -388.63811 0.000739999 0.00078456717 0.00074905072 0.00068637909 -388.63811 0 Loop time of 0.540379 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627229246 -388.63810827 -388.63810827 Force two-norm initial, final = 0.845385 1.53881e-06 Force max component initial, final = 0.648437 9.37786e-07 Final line search alpha, max atom move = 1 9.37786e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4278 | 0.4278 | 0.4278 | 0.0 | 79.17 Neigh | 0.037776 | 0.037776 | 0.037776 | 0.0 | 6.99 Comm | 0.018829 | 0.018829 | 0.018829 | 0.0 | 3.48 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.13 Other | | 0.05516 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700415 -388.67206 -388.67206 -331.13028 -291.96809 -88.341459 -613.08131 -388.67206 0 700500 -388.682 -388.682 12.799531 11.293557 12.247413 14.857623 -388.682 0 700600 -388.68234 -388.68234 -14.354601 -14.128172 -9.5686354 -19.366994 -388.68234 0 700700 -388.68238 -388.68238 -0.17158519 0.22951236 -0.29904257 -0.44522534 -388.68238 0 700800 -388.68238 -388.68238 0.044096793 0.041038296 -0.056552447 0.14780453 -388.68238 0 700900 -388.68238 -388.68238 0.024492137 0.018423463 0.023877816 0.031175133 -388.68238 0 701000 -388.68238 -388.68238 0.0032594096 0.0034609377 0.0026044628 0.0037128283 -388.68238 0 701010 -388.68238 -388.68238 0.0073849742 0.0050779036 0.0089224461 0.0081545729 -388.68238 0 Loop time of 0.520924 on 1 procs for 595 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.672055284 -388.682380087 -388.682380087 Force two-norm initial, final = 0.8386 2.44131e-05 Force max component initial, final = 0.732704 1.06474e-05 Final line search alpha, max atom move = 1 1.06474e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40107 | 0.40107 | 0.40107 | 0.0 | 76.99 Neigh | 0.048314 | 0.048314 | 0.048314 | 0.0 | 9.27 Comm | 0.018533 | 0.018533 | 0.018533 | 0.0 | 3.56 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.13 Other | | 0.0522 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 Neighbor list builds = 129 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701010 -388.73934 -388.73934 -283.34795 -274.18146 -111.65824 -464.20415 -388.73934 0 701100 -388.74886 -388.74886 14.679491 -5.4058556 52.848072 -3.4037434 -388.74886 0 701200 -388.74923 -388.74923 -2.0755003 -4.0217644 1.4823662 -3.6871026 -388.74923 0 701300 -388.74925 -388.74925 -0.22883143 -0.00018610761 -0.42104194 -0.26526626 -388.74925 0 701400 -388.74925 -388.74925 -0.049884749 0.030257694 -0.050934197 -0.12897774 -388.74925 0 701500 -388.74925 -388.74925 -0.21853238 -0.5547137 -0.15867148 0.057788039 -388.74925 0 701600 -388.74925 -388.74925 -0.028126978 -0.16837854 -0.057921001 0.14191861 -388.74925 0 701700 -388.74925 -388.74925 -0.055232728 -0.048903525 -0.039275595 -0.077519063 -388.74925 0 701800 -388.74925 -388.74925 -0.00053762115 -0.00078409677 -0.0006508697 -0.000177897 -388.74925 0 701880 -388.74925 -388.74925 -0.00062537904 -0.0019281688 -0.00044310385 0.00049513557 -388.74925 0 Loop time of 0.762784 on 1 procs for 870 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 = -388.739336755 -388.749246084 -388.749246084 Force two-norm initial, final = 0.688506 2.43642e-06 Force max component initial, final = 0.554106 2.29925e-06 Final line search alpha, max atom move = 1 2.29925e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60763 | 0.60763 | 0.60763 | 0.0 | 79.66 Neigh | 0.049111 | 0.049111 | 0.049111 | 0.0 | 6.44 Comm | 0.026402 | 0.026402 | 0.026402 | 0.0 | 3.46 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.12 Other | | 0.07855 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701880 -388.82506 -388.82506 -292.44751 -266.39013 -118.76559 -492.18682 -388.82506 0 701900 -388.83144 -388.83144 40.209127 37.010564 57.543355 26.073463 -388.83144 0 702000 -388.83314 -388.83314 -18.040497 -12.145792 -5.0318471 -36.943852 -388.83314 0 702100 -388.8332 -388.8332 -1.7323478 -0.28743537 -2.6791084 -2.2304997 -388.8332 0 702200 -388.83321 -388.83321 -1.3300213 -0.87535881 -0.73110369 -2.3836014 -388.83321 0 702300 -388.83321 -388.83321 -0.45686831 -0.6655018 -0.66305377 -0.042049364 -388.83321 0 702400 -388.83321 -388.83321 -0.08051872 -0.0050556564 -0.042795954 -0.19370455 -388.83321 0 702500 -388.83321 -388.83321 -0.01161001 -0.010722385 -0.0062694239 -0.01783822 -388.83321 0 702600 -388.83321 -388.83321 0.00064915391 0.00049306258 0.00071362744 0.0007407717 -388.83321 0 702700 -388.83321 -388.83321 -5.5143591e-08 -1.0938121e-05 1.2463795e-05 -1.6911042e-06 -388.83321 0 702800 -388.83321 -388.83321 1.5809075e-07 1.4440937e-07 2.0848686e-07 1.2137602e-07 -388.83321 0 702853 -388.83321 -388.83321 -4.8675061e-09 -9.2740663e-09 -8.7225451e-09 3.3940932e-09 -388.83321 0 Loop time of 0.849165 on 1 procs for 973 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 = -388.825061254 -388.833212241 -388.833212241 Force two-norm initial, final = 0.719405 4.36479e-11 Force max component initial, final = 0.586906 1.10506e-11 Final line search alpha, max atom move = 1 1.10506e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67153 | 0.67153 | 0.67153 | 0.0 | 79.08 Neigh | 0.059562 | 0.059562 | 0.059562 | 0.0 | 7.01 Comm | 0.02966 | 0.02966 | 0.02966 | 0.0 | 3.49 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.13 Other | | 0.0871 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702853 -388.92121 -388.92121 -388.27799 -343.23437 -210.01794 -611.58165 -388.92121 0 702900 -388.93261 -388.93261 -166.34646 -265.78532 -123.16603 -110.08803 -388.93261 0 703000 -388.93382 -388.93382 -14.049618 -12.887808 -16.711944 -12.549103 -388.93382 0 703100 -388.93384 -388.93384 -0.076537638 -0.93692677 1.676598 -0.96928411 -388.93384 0 703200 -388.93384 -388.93384 1.4956826 0.074870133 0.98271496 3.4294627 -388.93384 0 703300 -388.93384 -388.93384 0.033790138 -0.11996329 0.21191259 0.0094211207 -388.93384 0 703400 -388.93384 -388.93384 0.012239501 0.018609074 -0.012658681 0.03076811 -388.93384 0 703500 -388.93384 -388.93384 0.015612547 0.0019553483 0.025572881 0.019309413 -388.93384 0 703600 -388.93384 -388.93384 0.0022059547 0.0010394125 0.0041859936 0.0013924579 -388.93384 0 703700 -388.93384 -388.93384 -4.498513e-07 -1.8389663e-06 6.1969325e-07 -1.3028087e-07 -388.93384 0 703800 -388.93384 -388.93384 -1.1861171e-08 -1.5303853e-08 -2.8193548e-08 7.9138885e-09 -388.93384 0 703816 -388.93384 -388.93384 2.4955072e-08 4.9248669e-08 8.8661238e-08 -6.3044691e-08 -388.93384 0 Loop time of 0.833668 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.92120662 -388.933839799 -388.933839799 Force two-norm initial, final = 0.91402 1.45387e-10 Force max component initial, final = 0.728715 1.05518e-10 Final line search alpha, max atom move = 1 1.05518e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66799 | 0.66799 | 0.66799 | 0.0 | 80.13 Neigh | 0.049541 | 0.049541 | 0.049541 | 0.0 | 5.94 Comm | 0.028404 | 0.028404 | 0.028404 | 0.0 | 3.41 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.14 Other | | 0.0864 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703816 -389.04578 -389.04578 -463.01536 -296.12986 -184.53344 -908.38277 -389.04578 0 703900 -389.05875 -389.05875 -7.9455137 -23.929416 -16.198681 16.291556 -389.05875 0 704000 -389.05902 -389.05902 9.1872604 10.543507 6.7413061 10.276969 -389.05902 0 704100 -389.05904 -389.05904 -7.9771884 -8.3697524 -7.5054722 -8.0563407 -389.05904 0 704200 -389.05905 -389.05905 -0.14761127 -0.14046009 -0.16845004 -0.13392368 -389.05905 0 704300 -389.05905 -389.05905 -0.014117529 -0.013330183 -0.0149273 -0.014095103 -389.05905 0 704308 -389.05905 -389.05905 -0.069073965 -0.082367 -0.059930436 -0.064924459 -389.05905 0 Loop time of 0.4684 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 = -389.045781038 -389.059045729 -389.059045729 Force two-norm initial, final = 1.20115 0.000143708 Force max component initial, final = 1.08108 9.79223e-05 Final line search alpha, max atom move = 1 9.79223e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34338 | 0.34338 | 0.34338 | 0.0 | 73.31 Neigh | 0.062489 | 0.062489 | 0.062489 | 0.0 | 13.34 Comm | 0.017448 | 0.017448 | 0.017448 | 0.0 | 3.73 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.12 Other | | 0.04442 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704308 -389.1801 -389.1801 -324.60902 -116.00226 -90.978073 -766.84674 -389.1801 0 704400 -389.18901 -389.18901 10.897936 17.494814 16.383358 -1.184366 -389.18901 0 704500 -389.18907 -389.18907 0.17875167 0.10726139 0.10849711 0.32049651 -389.18907 0 704600 -389.18907 -389.18907 0.34966937 0.47668993 -1.2179601 1.7902783 -389.18907 0 704700 -389.18907 -389.18907 0.0029703577 0.0043312391 0.0058864063 -0.0013065724 -389.18907 0 704800 -389.18907 -389.18907 0.00043145994 0.00011809994 0.0015664255 -0.0003901456 -389.18907 0 704899 -389.18907 -389.18907 -1.0481561e-06 7.324104e-05 -1.0053999e-05 -6.633151e-05 -389.18907 0 Loop time of 0.522807 on 1 procs for 591 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180100865 -389.189071535 -389.189071535 Force two-norm initial, final = 0.976513 1.20717e-07 Force max component initial, final = 0.911784 8.7015e-08 Final line search alpha, max atom move = 1 8.7015e-08 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41335 | 0.41335 | 0.41335 | 0.0 | 79.06 Neigh | 0.038702 | 0.038702 | 0.038702 | 0.0 | 7.40 Comm | 0.017861 | 0.017861 | 0.017861 | 0.0 | 3.42 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.13 Other | | 0.05211 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704899 -389.30367 -389.30367 -251.68164 -62.085789 -55.908264 -637.05088 -389.30367 0 704900 -389.30389 -389.30389 184.10198 282.57388 282.10564 -12.373597 -389.30389 0 705000 -389.31062 -389.31062 -2.3309891 25.951401 -12.834621 -20.109747 -389.31062 0 705100 -389.31066 -389.31066 1.277281 1.3516178 1.2819316 1.1982936 -389.31066 0 705200 -389.31066 -389.31066 -0.70260459 -0.57248763 0.69776316 -2.2330893 -389.31066 0 705300 -389.31066 -389.31066 -0.0018328842 -0.0033820519 -0.030460651 0.02834405 -389.31066 0 705400 -389.31066 -389.31066 -0.00084699597 -0.002050109 0.00032867984 -0.00081955873 -389.31066 0 705479 -389.31066 -389.31066 9.2423044e-05 3.8435136e-05 0.000140863 9.7970998e-05 -389.31066 0 Loop time of 0.520977 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303668992 -389.310661454 -389.310661454 Force two-norm initial, final = 0.812953 2.62394e-07 Force max component initial, final = 0.757034 1.67322e-07 Final line search alpha, max atom move = 1 1.67322e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41245 | 0.41245 | 0.41245 | 0.0 | 79.17 Neigh | 0.037319 | 0.037319 | 0.037319 | 0.0 | 7.16 Comm | 0.017788 | 0.017788 | 0.017788 | 0.0 | 3.41 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.13 Other | | 0.05265 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705479 -389.4137 -389.4137 -226.39819 -81.342327 -77.259355 -520.59287 -389.4137 0 705500 -389.41833 -389.41833 -63.50879 -65.980592 -99.794302 -24.751476 -389.41833 0 705600 -389.4188 -389.4188 3.0106911 -3.5629045 1.1563381 11.43864 -389.4188 0 705700 -389.41884 -389.41884 -1.8257425 -1.1012124 -0.23013079 -4.1458843 -389.41884 0 705800 -389.41884 -389.41884 -0.2858473 -1.0948114 0.027022977 0.21024648 -389.41884 0 705900 -389.41884 -389.41884 0.1608966 0.17714369 0.16557053 0.13997559 -389.41884 0 706000 -389.41884 -389.41884 -2.2176454e-05 -0.0001960407 3.4395998e-05 9.5115343e-05 -389.41884 0 706100 -389.41884 -389.41884 2.1665895e-05 1.7545367e-05 2.5049377e-05 2.2402941e-05 -389.41884 0 706200 -389.41884 -389.41884 7.1667344e-07 6.0987516e-07 7.3845136e-07 8.0169382e-07 -389.41884 0 706300 -389.41884 -389.41884 -7.1885667e-09 -2.9558012e-08 -5.972075e-09 1.3964387e-08 -389.41884 0 706310 -389.41884 -389.41884 -2.0413616e-09 -1.2241297e-09 -5.9694803e-09 1.0695251e-09 -389.41884 0 Loop time of 0.713693 on 1 procs for 831 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 = -389.41370042 -389.418836774 -389.418836774 Force two-norm initial, final = 0.678292 1.10041e-11 Force max component initial, final = 0.618366 7.08811e-12 Final line search alpha, max atom move = 1 7.08811e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57324 | 0.57324 | 0.57324 | 0.0 | 80.32 Neigh | 0.043682 | 0.043682 | 0.043682 | 0.0 | 6.12 Comm | 0.023891 | 0.023891 | 0.023891 | 0.0 | 3.35 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.13 Other | | 0.07178 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706310 -389.50192 -389.50192 -91.505852 53.064819 -13.631746 -313.95063 -389.50192 0 706400 -389.50426 -389.50426 22.070711 27.645514 25.344625 13.221994 -389.50426 0 706500 -389.50427 -389.50427 -0.46710763 0.26340093 -0.7825393 -0.88218452 -389.50427 0 706600 -389.50427 -389.50427 -0.45164586 -0.85901327 -0.41067347 -0.085250858 -389.50427 0 706700 -389.50427 -389.50427 0.058384694 -0.15950863 0.061418121 0.2732446 -389.50427 0 706800 -389.50427 -389.50427 0.0041195759 0.0036260276 0.0045784523 0.0041542478 -389.50427 0 706900 -389.50427 -389.50427 -4.0004141e-07 0.0001517049 3.2367032e-05 -0.00018527206 -389.50427 0 707000 -389.50427 -389.50427 3.8743807e-09 -9.7358746e-08 -2.8911558e-07 3.9809746e-07 -389.50427 0 707014 -389.50427 -389.50427 -4.0237751e-09 8.0800002e-09 2.0759426e-08 -4.0910751e-08 -389.50427 0 Loop time of 0.58633 on 1 procs for 704 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501923106 -389.504268444 -389.504268444 Force two-norm initial, final = 0.415718 2.40508e-10 Force max component initial, final = 0.372773 5.65363e-11 Final line search alpha, max atom move = 1 5.65363e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47786 | 0.47786 | 0.47786 | 0.0 | 81.50 Neigh | 0.028459 | 0.028459 | 0.028459 | 0.0 | 4.85 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 3.30 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.04 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.13 Other | | 0.05967 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707014 -389.5578 -389.5578 -46.967497 87.047481 39.726148 -267.67612 -389.5578 0 707100 -389.55879 -389.55879 -5.5539849 -0.85160411 -12.633534 -3.1768167 -389.55879 0 707200 -389.5588 -389.5588 -0.57866276 -1.389177 0.084827472 -0.43163875 -389.5588 0 707300 -389.5588 -389.5588 -0.67279485 -0.88262331 -1.1359703 0.00020902939 -389.5588 0 707400 -389.5588 -389.5588 -0.12298457 -0.21309773 -0.045544775 -0.11031121 -389.5588 0 707500 -389.5588 -389.5588 -0.15694505 -0.20455009 0.024989756 -0.29127483 -389.5588 0 707600 -389.5588 -389.5588 -0.12099264 -0.13325151 -0.040799784 -0.18892661 -389.5588 0 707700 -389.5588 -389.5588 -0.073866433 -0.12286256 -0.11285154 0.014114806 -389.5588 0 707800 -389.5588 -389.5588 0.00025799316 0.00056092528 -0.0013967641 0.0016098183 -389.5588 0 707900 -389.5588 -389.5588 0.00014387446 0.00013742875 0.00018174324 0.00011245137 -389.5588 0 707903 -389.5588 -389.5588 0.00017001825 0.00019131838 0.00016776833 0.00015096804 -389.5588 0 Loop time of 0.742716 on 1 procs for 889 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557804224 -389.558801352 -389.558801352 Force two-norm initial, final = 0.351379 3.51871e-07 Force max component initial, final = 0.317776 2.27061e-07 Final line search alpha, max atom move = 1 2.27061e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62167 | 0.62167 | 0.62167 | 0.0 | 83.70 Neigh | 0.01657 | 0.01657 | 0.01657 | 0.0 | 2.23 Comm | 0.024298 | 0.024298 | 0.024298 | 0.0 | 3.27 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.13 Other | | 0.07902 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707903 -389.57941 -389.57941 6.7129575 49.918603 71.488225 -101.26796 -389.57941 0 708000 -389.57949 -389.57949 -0.14784447 -0.57252986 0.18021953 -0.05122308 -389.57949 0 708100 -389.57949 -389.57949 0.23606358 0.33089541 0.1910282 0.18626712 -389.57949 0 708200 -389.57949 -389.57949 0.11758704 0.16727174 0.09155622 0.093933172 -389.57949 0 708300 -389.57949 -389.57949 0.019953792 0.02182137 0.0199573 0.018082705 -389.57949 0 708380 -389.57949 -389.57949 -0.00017077473 -0.00083106471 -0.0022499056 0.0025686461 -389.57949 0 Loop time of 0.407149 on 1 procs for 477 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.57940512 -389.57948643 -389.57948643 Force two-norm initial, final = 0.159817 4.17959e-06 Force max component initial, final = 0.120212 3.04963e-06 Final line search alpha, max atom move = 1 3.04963e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3359 | 0.3359 | 0.3359 | 0.0 | 82.50 Neigh | 0.013893 | 0.013893 | 0.013893 | 0.0 | 3.41 Comm | 0.013462 | 0.013462 | 0.013462 | 0.0 | 3.31 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.13 Other | | 0.04325 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708380 -389.57163 -389.57163 82.167225 20.107003 101.71536 124.67931 -389.57163 0 708400 -389.57186 -389.57186 -17.084094 -14.863061 -13.757764 -22.631456 -389.57186 0 708500 -389.57188 -389.57188 -0.13459476 -0.24787811 -0.099683059 -0.056223118 -389.57188 0 708600 -389.57188 -389.57188 0.004758552 -0.023182348 -0.0057734899 0.043231494 -389.57188 0 708700 -389.57188 -389.57188 0.00036159473 -0.002004981 0.004360395 -0.0012706298 -389.57188 0 708800 -389.57188 -389.57188 2.0366167e-06 8.1124477e-07 3.1537904e-06 2.1448148e-06 -389.57188 0 708900 -389.57188 -389.57188 -2.5293887e-07 -2.9351209e-07 -2.2642884e-07 -2.3887568e-07 -389.57188 0 708948 -389.57188 -389.57188 -6.3759665e-10 -5.3027978e-09 -2.8599779e-09 6.2499857e-09 -389.57188 0 Loop time of 0.503057 on 1 procs for 568 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.571625972 -389.571876235 -389.571876235 Force two-norm initial, final = 0.200099 2.36065e-11 Force max component initial, final = 0.148003 7.41932e-12 Final line search alpha, max atom move = 1 7.41932e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41673 | 0.41673 | 0.41673 | 0.0 | 82.84 Neigh | 0.014466 | 0.014466 | 0.014466 | 0.0 | 2.88 Comm | 0.016597 | 0.016597 | 0.016597 | 0.0 | 3.30 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.13 Other | | 0.05446 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708948 -389.5411 -389.5411 96.152191 -11.507409 86.602556 213.36143 -389.5411 0 709000 -389.54178 -389.54178 6.0452094 4.8333917 7.4451574 5.857079 -389.54178 0 709100 -389.54181 -389.54181 0.72187414 0.59870741 0.95280635 0.61410865 -389.54181 0 709200 -389.54181 -389.54181 0.0063736762 0.01597276 -0.0054447163 0.0085929853 -389.54181 0 709300 -389.54181 -389.54181 0.0047899529 0.0013573471 -0.0087863405 0.021798852 -389.54181 0 709400 -389.54181 -389.54181 -0.00010303154 -0.00078435496 0.00024610928 0.00022915107 -389.54181 0 709500 -389.54181 -389.54181 2.4461181e-05 6.9198449e-05 -0.00010830329 0.00011248838 -389.54181 0 709600 -389.54181 -389.54181 4.9992925e-06 4.9611687e-06 5.9322505e-06 4.1044582e-06 -389.54181 0 709700 -389.54181 -389.54181 5.9820937e-08 6.2931975e-08 5.9891741e-08 5.6639095e-08 -389.54181 0 709800 -389.54181 -389.54181 -5.5231241e-09 8.6021043e-09 -4.0458532e-08 1.5287056e-08 -389.54181 0 709836 -389.54181 -389.54181 -1.3285887e-08 -1.8568481e-08 -1.5041468e-08 -6.2477125e-09 -389.54181 0 Loop time of 0.724987 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 = -389.541098203 -389.54181443 -389.54181443 Force two-norm initial, final = 0.288107 2.96118e-11 Force max component initial, final = 0.253301 2.20497e-11 Final line search alpha, max atom move = 1 2.20497e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60676 | 0.60676 | 0.60676 | 0.0 | 83.69 Neigh | 0.016058 | 0.016058 | 0.016058 | 0.0 | 2.21 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 3.28 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.14 Other | | 0.07723 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709836 -389.49603 -389.49603 41.921889 -82.760074 38.098305 170.42744 -389.49603 0 709900 -389.49669 -389.49669 -3.8000465 0.040158439 -7.1052259 -4.3350721 -389.49669 0 710000 -389.4967 -389.4967 -0.93294355 -0.4277892 -0.8527325 -1.5183089 -389.4967 0 710100 -389.4967 -389.4967 0.22110428 0.2083199 0.23292237 0.22207058 -389.4967 0 710116 -389.4967 -389.4967 0.0027000201 0.030159744 -0.036912886 0.014853202 -389.4967 0 Loop time of 0.254399 on 1 procs for 280 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496028116 -389.496704682 -389.496704682 Force two-norm initial, final = 0.248756 6.33379e-05 Force max component initial, final = 0.202358 4.38315e-05 Final line search alpha, max atom move = 1 4.38315e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19579 | 0.19579 | 0.19579 | 0.0 | 76.96 Neigh | 0.024272 | 0.024272 | 0.024272 | 0.0 | 9.54 Comm | 0.0088277 | 0.0088277 | 0.0088277 | 0.0 | 3.47 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.12 Other | | 0.02513 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710116 -389.44413 -389.44413 41.974293 -117.1642 33.083078 210.004 -389.44413 0 710200 -389.44493 -389.44493 -0.54698982 -0.41999391 -0.82189749 -0.39907806 -389.44493 0 710300 -389.44494 -389.44494 0.084031984 0.12018654 -0.035968844 0.16787826 -389.44494 0 710400 -389.44494 -389.44494 -0.18307535 -0.3105927 -0.14966501 -0.088968353 -389.44494 0 710500 -389.44494 -389.44494 -0.020013582 -0.0028808547 -0.028668846 -0.028491044 -389.44494 0 710600 -389.44494 -389.44494 -0.00021319011 -0.00034833033 -0.00013699773 -0.00015424226 -389.44494 0 710629 -389.44494 -389.44494 2.2163252e-06 -2.0030719e-05 3.5229657e-06 2.3156729e-05 -389.44494 0 Loop time of 0.442288 on 1 procs for 513 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444133245 -389.444935885 -389.444935885 Force two-norm initial, final = 0.305872 8.02869e-08 Force max component initial, final = 0.249367 2.74926e-08 Final line search alpha, max atom move = 1 2.74926e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36118 | 0.36118 | 0.36118 | 0.0 | 81.66 Neigh | 0.019886 | 0.019886 | 0.019886 | 0.0 | 4.50 Comm | 0.014704 | 0.014704 | 0.014704 | 0.0 | 3.32 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.15 Other | | 0.04578 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710629 -389.39234 -389.39234 16.205563 -170.46927 22.945083 196.14088 -389.39234 0 710700 -389.39295 -389.39295 -6.5729046 -5.0350118 -7.9609189 -6.722783 -389.39295 0 710800 -389.39296 -389.39296 -0.4008459 -0.29174876 -0.63574415 -0.27504478 -389.39296 0 710900 -389.39296 -389.39296 0.052318513 0.10367086 -0.0018896113 0.05517429 -389.39296 0 710915 -389.39296 -389.39296 -0.026360875 -0.047691228 -0.039340971 0.007949575 -389.39296 0 Loop time of 0.267012 on 1 procs for 286 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392341873 -389.392957952 -389.392957952 Force two-norm initial, final = 0.321941 8.37903e-05 Force max component initial, final = 0.232923 5.66485e-05 Final line search alpha, max atom move = 1 5.66485e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20839 | 0.20839 | 0.20839 | 0.0 | 78.04 Neigh | 0.022248 | 0.022248 | 0.022248 | 0.0 | 8.33 Comm | 0.0093515 | 0.0093515 | 0.0093515 | 0.0 | 3.50 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.12 Other | | 0.02665 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710915 -389.34535 -389.34535 30.645702 -120.99486 19.158948 193.77302 -389.34535 0 711000 -389.34585 -389.34585 1.0499641 1.3083447 1.1699865 0.67156109 -389.34585 0 711100 -389.34586 -389.34586 -1.7455841 -1.0145005 -1.7672448 -2.4550071 -389.34586 0 711200 -389.34586 -389.34586 -0.51219134 -0.54000869 -0.16638973 -0.8301756 -389.34586 0 711300 -389.34586 -389.34586 -0.041574784 -0.04649459 -0.071958356 -0.0062714051 -389.34586 0 711400 -389.34586 -389.34586 0.03273982 0.030209312 0.036996958 0.031013192 -389.34586 0 711402 -389.34586 -389.34586 -0.0003788814 0.00048930922 -0.00077863804 -0.00084731538 -389.34586 0 Loop time of 0.422235 on 1 procs for 487 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345350245 -389.34585573 -389.34585573 Force two-norm initial, final = 0.28329 4.85173e-06 Force max component initial, final = 0.230121 1.52639e-06 Final line search alpha, max atom move = 1 1.52639e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34709 | 0.34709 | 0.34709 | 0.0 | 82.20 Neigh | 0.016325 | 0.016325 | 0.016325 | 0.0 | 3.87 Comm | 0.013863 | 0.013863 | 0.013863 | 0.0 | 3.28 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.13 Other | | 0.04431 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711402 -389.30694 -389.30694 99.484082 34.548853 34.015638 229.88775 -389.30694 0 711500 -389.30752 -389.30752 -0.63649837 -1.2962047 0.50368855 -1.116979 -389.30752 0 711600 -389.30753 -389.30753 -0.16163111 -0.58047849 -0.11984509 0.21543025 -389.30753 0 711700 -389.30753 -389.30753 -0.36160074 -0.16769603 -0.32768211 -0.58942408 -389.30753 0 711800 -389.30753 -389.30753 -0.0020540207 0.0036575154 -0.0046523407 -0.0051672367 -389.30753 0 711900 -389.30753 -389.30753 -0.00014535774 -0.00045462839 -0.00033627789 0.00035483307 -389.30753 0 711993 -389.30753 -389.30753 -8.6604532e-06 -0.0013178679 0.00059880249 0.00069308403 -389.30753 0 Loop time of 0.520561 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306938995 -389.307526057 -389.307526057 Force two-norm initial, final = 0.290622 1.9154e-06 Force max component initial, final = 0.273027 1.56534e-06 Final line search alpha, max atom move = 1 1.56534e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42594 | 0.42594 | 0.42594 | 0.0 | 81.82 Neigh | 0.022113 | 0.022113 | 0.022113 | 0.0 | 4.25 Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 3.32 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.13 Other | | 0.05446 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711993 -389.28004 -389.28004 87.330984 46.424614 18.899211 196.66913 -389.28004 0 712000 -389.28028 -389.28028 -7.18745 -10.520288 -21.1356 10.093538 -389.28028 0 712100 -389.28041 -389.28041 -1.9417118 -2.843834 -4.4141476 1.4328463 -389.28041 0 712200 -389.28041 -389.28041 0.083284931 0.26857806 -0.2169967 0.19827343 -389.28041 0 712300 -389.28041 -389.28041 -0.34377471 -0.14642777 -0.53907459 -0.34582178 -389.28041 0 712400 -389.28041 -389.28041 0.0026894512 0.0011801701 0.0003625176 0.006525666 -389.28041 0 712429 -389.28041 -389.28041 -0.0022018439 0.001461824 -0.0098341211 0.0017667655 -389.28041 0 Loop time of 0.380252 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280041971 -389.280407593 -389.280407593 Force two-norm initial, final = 0.24881 1.20245e-05 Force max component initial, final = 0.233609 1.16837e-05 Final line search alpha, max atom move = 1 1.16837e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31203 | 0.31203 | 0.31203 | 0.0 | 82.06 Neigh | 0.01466 | 0.01466 | 0.01466 | 0.0 | 3.86 Comm | 0.012766 | 0.012766 | 0.012766 | 0.0 | 3.36 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.13 Other | | 0.04017 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712429 -389.26234 -389.26234 103.30409 137.11834 9.1052771 163.68865 -389.26234 0 712500 -389.26256 -389.26256 6.0318169 3.1633562 10.276935 4.6551597 -389.26256 0 712600 -389.26256 -389.26256 -0.045591197 -1.1973279 -0.17767207 1.2382264 -389.26256 0 712700 -389.26256 -389.26256 -0.05809477 -0.066633884 -0.046378774 -0.061271651 -389.26256 0 712800 -389.26256 -389.26256 0.00019416535 0.00035956137 0.00026668774 -4.3753042e-05 -389.26256 0 712900 -389.26256 -389.26256 1.6355519e-07 4.2014685e-06 -6.1129349e-06 2.402132e-06 -389.26256 0 713000 -389.26256 -389.26256 5.0088653e-09 -3.9125026e-09 1.6437101e-08 2.5019973e-09 -389.26256 0 713100 -389.26256 -389.26256 8.2654413e-10 8.3889608e-10 1.4692223e-09 1.71514e-10 -389.26256 0 Loop time of 0.551094 on 1 procs for 671 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 = -389.262339857 -389.262563849 -389.262563849 Force two-norm initial, final = 0.257571 2.79396e-12 Force max component initial, final = 0.194457 1.74584e-12 Final line search alpha, max atom move = 1 1.74584e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46389 | 0.46389 | 0.46389 | 0.0 | 84.18 Neigh | 0.0098474 | 0.0098474 | 0.0098474 | 0.0 | 1.79 Comm | 0.017533 | 0.017533 | 0.017533 | 0.0 | 3.18 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.13 Other | | 0.05897 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713100 -389.25193 -389.25193 34.68071 5.0689444 -7.4596715 106.43286 -389.25193 0 713200 -389.25198 -389.25198 2.3599191 4.6761222 3.9365138 -1.5328789 -389.25198 0 713300 -389.25199 -389.25199 1.1957063 1.5914768 1.6199907 0.37565147 -389.25199 0 713400 -389.25199 -389.25199 0.78879174 1.4385009 1.1845825 -0.25670811 -389.25199 0 713500 -389.25199 -389.25199 0.023335032 0.042336429 -0.1011702 0.12883887 -389.25199 0 713600 -389.25199 -389.25199 0.11399765 0.13315971 0.076612171 0.13222108 -389.25199 0 713700 -389.25199 -389.25199 0.037900363 0.042832214 0.045462274 0.025406602 -389.25199 0 713800 -389.25199 -389.25199 0.0092159776 -0.0039400866 0.030956892 0.00063112766 -389.25199 0 713870 -389.25199 -389.25199 -0.00019577502 -0.00035657389 -0.00012316501 -0.00010758617 -389.25199 0 Loop time of 0.661406 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251927119 -389.251987387 -389.251987387 Force two-norm initial, final = 0.127825 7.26184e-07 Force max component initial, final = 0.126456 4.23681e-07 Final line search alpha, max atom move = 1 4.23681e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55419 | 0.55419 | 0.55419 | 0.0 | 83.79 Neigh | 0.012915 | 0.012915 | 0.012915 | 0.0 | 1.95 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 3.26 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.13 Other | | 0.07176 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713870 -389.24686 -389.24686 -29.475763 -129.85209 -23.57089 64.995688 -389.24686 0 713900 -389.24691 -389.24691 1.6748231 2.8938559 5.3428097 -3.2121963 -389.24691 0 714000 -389.24692 -389.24692 0.79856042 0.76186773 1.0379678 0.5958457 -389.24692 0 714100 -389.24692 -389.24692 -0.060386189 -0.010624564 -0.18762292 0.017088915 -389.24692 0 714200 -389.24692 -389.24692 -0.021666952 -0.016983588 -0.027066255 -0.020951013 -389.24692 0 714300 -389.24692 -389.24692 -0.00046122444 -0.00042619914 -0.00050649705 -0.00045097712 -389.24692 0 714400 -389.24692 -389.24692 -2.2223027e-06 -2.1843118e-06 -2.3109663e-06 -2.1716299e-06 -389.24692 0 714500 -389.24692 -389.24692 5.3428055e-08 -1.0900282e-07 2.7008418e-07 -7.9719539e-10 -389.24692 0 714516 -389.24692 -389.24692 3.0846759e-08 2.2180042e-08 2.8571768e-08 4.1788468e-08 -389.24692 0 Loop time of 0.542684 on 1 procs for 646 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.246864661 -389.246916252 -389.246916252 Force two-norm initial, final = 0.175926 8.89435e-11 Force max component initial, final = 0.154289 4.96449e-11 Final line search alpha, max atom move = 1 4.96449e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46052 | 0.46052 | 0.46052 | 0.0 | 84.86 Neigh | 0.0044773 | 0.0044773 | 0.0044773 | 0.0 | 0.83 Comm | 0.017349 | 0.017349 | 0.017349 | 0.0 | 3.20 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.13 Other | | 0.05949 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 714516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714516 -389.25149 -389.25149 9.481623 -23.688199 -16.934216 69.067284 -389.25149 0 714600 -389.25156 -389.25156 -0.73700018 -1.2079986 -1.0137517 0.010749764 -389.25156 0 714700 -389.25156 -389.25156 -0.27754349 -0.65061043 -0.13907924 -0.042940806 -389.25156 0 714800 -389.25156 -389.25156 -0.36222454 0.072967495 -0.83168643 -0.3279547 -389.25156 0 714900 -389.25156 -389.25156 -1.2440975 -1.1661952 -1.4107115 -1.1553858 -389.25156 0 715000 -389.25156 -389.25156 -0.00014135414 -0.0047340359 -0.0050460839 0.0093560574 -389.25156 0 715100 -389.25156 -389.25156 -0.00015961808 -0.00057177539 -0.00069847499 0.00079139614 -389.25156 0 715200 -389.25156 -389.25156 -2.9627774e-05 -3.8626601e-05 -3.1902465e-05 -1.8354257e-05 -389.25156 0 715215 -389.25156 -389.25156 -1.4181275e-08 -4.4505868e-07 1.8277264e-07 2.1974222e-07 -389.25156 0 Loop time of 0.601205 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25148807 -389.251561068 -389.251561068 Force two-norm initial, final = 0.0946057 3.91947e-09 Force max component initial, final = 0.0820628 1.20312e-09 Final line search alpha, max atom move = 1 1.20312e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50637 | 0.50637 | 0.50637 | 0.0 | 84.23 Neigh | 0.0094507 | 0.0094507 | 0.0094507 | 0.0 | 1.57 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 3.19 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.14 Other | | 0.06514 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715215 -389.26656 -389.26656 -33.647925 -93.544214 -38.67125 31.27169 -389.26656 0 715300 -389.26674 -389.26674 -0.2233231 0.5744408 -0.96165783 -0.28275227 -389.26674 0 715400 -389.26674 -389.26674 -0.071112966 0.25484765 -0.38948535 -0.078701203 -389.26674 0 715500 -389.26674 -389.26674 -0.074460491 -0.016058228 0.060122341 -0.26744559 -389.26674 0 715600 -389.26674 -389.26674 -0.016366363 -0.16862777 0.16116008 -0.041631403 -389.26674 0 715700 -389.26674 -389.26674 -0.0017030818 -0.0022837285 -0.0014734231 -0.001352094 -389.26674 0 715800 -389.26674 -389.26674 -8.6713802e-08 8.1901308e-08 3.6335597e-07 -7.0539868e-07 -389.26674 0 715900 -389.26674 -389.26674 9.5148135e-10 -1.1864467e-09 1.5056221e-08 -1.1015331e-08 -389.26674 0 715955 -389.26674 -389.26674 -2.7625024e-09 -5.9212189e-09 -4.8851564e-09 2.5188683e-09 -389.26674 0 Loop time of 0.599418 on 1 procs for 740 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266563534 -389.266738964 -389.266738964 Force two-norm initial, final = 0.137194 1.02661e-11 Force max component initial, final = 0.111147 7.03612e-12 Final line search alpha, max atom move = 1 7.03612e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51133 | 0.51133 | 0.51133 | 0.0 | 85.30 Neigh | 0.0035546 | 0.0035546 | 0.0035546 | 0.0 | 0.59 Comm | 0.018904 | 0.018904 | 0.018904 | 0.0 | 3.15 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.14 Other | | 0.06465 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 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 : 715955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715955 -389.29256 -389.29256 46.758533 77.932852 -18.507716 80.850462 -389.29256 0 716000 -389.29271 -389.29271 -0.91734399 -0.05135088 -2.0065043 -0.69417677 -389.29271 0 716100 -389.29272 -389.29272 -0.24310054 -0.2839623 0.16808278 -0.61342211 -389.29272 0 716200 -389.29272 -389.29272 -0.41581031 -0.26285194 -0.49228986 -0.49228913 -389.29272 0 716300 -389.29272 -389.29272 -0.21950755 -0.14723556 -0.22045452 -0.29083257 -389.29272 0 716400 -389.29272 -389.29272 -0.011353982 -0.0091266041 0.0052065435 -0.030141885 -389.29272 0 716500 -389.29272 -389.29272 5.2805105e-05 0.00062088732 -0.0012054985 0.00074302649 -389.29272 0 716600 -389.29272 -389.29272 8.3570118e-06 -5.8976782e-06 1.8617526e-05 1.2351187e-05 -389.29272 0 716646 -389.29272 -389.29272 -1.1337421e-06 2.1280714e-06 -2.1499362e-05 1.5970064e-05 -389.29272 0 Loop time of 0.582182 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 = -389.292564792 -389.292717884 -389.292717884 Force two-norm initial, final = 0.143685 3.21426e-08 Force max component initial, final = 0.0960611 2.55475e-08 Final line search alpha, max atom move = 1 2.55475e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49462 | 0.49462 | 0.49462 | 0.0 | 84.96 Neigh | 0.0048087 | 0.0048087 | 0.0048087 | 0.0 | 0.83 Comm | 0.018403 | 0.018403 | 0.018403 | 0.0 | 3.16 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.13 Other | | 0.06344 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716646 -389.32596 -389.32596 90.054328 149.91207 -5.5375741 125.78849 -389.32596 0 716700 -389.32616 -389.32616 -2.5093654 -2.6926117 -1.3583154 -3.477169 -389.32616 0 716800 -389.32616 -389.32616 0.014088918 -0.12965206 -0.0016031129 0.17352193 -389.32616 0 716900 -389.32616 -389.32616 -0.016482844 -0.11966891 -0.014479385 0.084699765 -389.32616 0 717000 -389.32616 -389.32616 -0.001231759 0.0059882545 3.2092057e-05 -0.0097156234 -389.32616 0 717059 -389.32616 -389.32616 7.6004484e-06 -0.00010830224 -4.3205272e-05 0.00017430886 -389.32616 0 Loop time of 0.359519 on 1 procs for 413 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325960638 -389.326164589 -389.326164589 Force two-norm initial, final = 0.237927 3.95871e-06 Force max component initial, final = 0.178127 9.02645e-07 Final line search alpha, max atom move = 1 9.02645e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29908 | 0.29908 | 0.29908 | 0.0 | 83.19 Neigh | 0.0097065 | 0.0097065 | 0.0097065 | 0.0 | 2.70 Comm | 0.01173 | 0.01173 | 0.01173 | 0.0 | 3.26 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.13 Other | | 0.03844 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717059 -389.36223 -389.36223 63.289683 113.88259 -7.0699158 83.056372 -389.36223 0 717100 -389.36245 -389.36245 1.5080971 9.0518612 -5.5780065 1.0504366 -389.36245 0 717200 -389.36245 -389.36245 1.000586 1.1864563 0.56816146 1.2471403 -389.36245 0 717300 -389.36245 -389.36245 0.022704123 0.013229002 0.07708864 -0.022205274 -389.36245 0 717400 -389.36245 -389.36245 0.00035422242 0.00081129995 0.00029084965 -3.9482349e-05 -389.36245 0 717500 -389.36245 -389.36245 0.00021475455 0.00022169292 0.00022432738 0.00019824335 -389.36245 0 717600 -389.36245 -389.36245 -1.3968742e-07 -1.6555279e-07 -1.0796046e-07 -1.4554903e-07 -389.36245 0 717667 -389.36245 -389.36245 1.0790034e-10 -1.1153984e-09 -1.6735778e-10 1.6064572e-09 -389.36245 0 Loop time of 0.496195 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362229373 -389.362448101 -389.362448101 Force two-norm initial, final = 0.177365 7.32994e-12 Force max component initial, final = 0.135333 1.90907e-12 Final line search alpha, max atom move = 1 1.90907e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42152 | 0.42152 | 0.42152 | 0.0 | 84.95 Neigh | 0.0042591 | 0.0042591 | 0.0042591 | 0.0 | 0.86 Comm | 0.015889 | 0.015889 | 0.015889 | 0.0 | 3.20 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.13 Other | | 0.05373 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 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 : 717667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717667 -389.39615 -389.39615 -111.97037 -32.939122 -34.027771 -268.94421 -389.39615 0 717700 -389.39706 -389.39706 -5.8900048 -6.3777622 -6.2981717 -4.9940805 -389.39706 0 717800 -389.39715 -389.39715 -0.88217975 -4.935765 2.9753785 -0.68615271 -389.39715 0 717900 -389.39716 -389.39716 0.57773595 0.77440296 0.36406567 0.59473921 -389.39716 0 718000 -389.39716 -389.39716 0.12331776 0.075230821 0.088133319 0.20658914 -389.39716 0 718100 -389.39716 -389.39716 0.0041795896 0.0028201328 0.016477851 -0.0067592149 -389.39716 0 718200 -389.39716 -389.39716 -0.0010782308 -0.0011107082 -0.0010500707 -0.0010739135 -389.39716 0 718300 -389.39716 -389.39716 8.5091006e-05 6.5558464e-05 9.5337722e-05 9.4376831e-05 -389.39716 0 718385 -389.39716 -389.39716 -9.3854012e-07 4.9549433e-06 -6.2627436e-06 -1.50782e-06 -389.39716 0 Loop time of 0.640174 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39614664 -389.3971558 -389.3971558 Force two-norm initial, final = 0.334421 1.01411e-08 Force max component initial, final = 0.319627 7.44054e-09 Final line search alpha, max atom move = 1 7.44054e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51509 | 0.51509 | 0.51509 | 0.0 | 80.46 Neigh | 0.034974 | 0.034974 | 0.034974 | 0.0 | 5.46 Comm | 0.021733 | 0.021733 | 0.021733 | 0.0 | 3.39 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.12 Other | | 0.06743 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718385 -389.42558 -389.42558 -86.817121 -37.564198 -27.690186 -195.19698 -389.42558 0 718400 -389.42601 -389.42601 -3.0410913 -4.935091 -5.0847847 0.89660175 -389.42601 0 718500 -389.42616 -389.42616 0.097714722 0.66830513 1.3008492 -1.6760102 -389.42616 0 718600 -389.42616 -389.42616 -1.0335739 -1.0061684 -0.68849863 -1.4060548 -389.42616 0 718700 -389.42616 -389.42616 -0.70974782 -0.98035893 -0.48610073 -0.66278379 -389.42616 0 718800 -389.42616 -389.42616 0.0034494881 0.010540504 0.0015301311 -0.0017221713 -389.42616 0 718900 -389.42616 -389.42616 0.032344403 0.014554061 0.013325847 0.069153302 -389.42616 0 719000 -389.42616 -389.42616 0.00043689384 0.00046559155 0.00043342055 0.00041166942 -389.42616 0 719100 -389.42616 -389.42616 1.421488e-07 9.9798723e-06 -1.203796e-05 2.4845337e-06 -389.42616 0 719194 -389.42616 -389.42616 -5.2147538e-08 1.2346907e-09 -6.8361538e-08 -8.9315766e-08 -389.42616 0 Loop time of 0.691301 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425579036 -389.426161741 -389.426161741 Force two-norm initial, final = 0.246678 2.026e-10 Force max component initial, final = 0.23193 1.06134e-10 Final line search alpha, max atom move = 1 1.06134e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57188 | 0.57188 | 0.57188 | 0.0 | 82.72 Neigh | 0.020442 | 0.020442 | 0.020442 | 0.0 | 2.96 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 3.32 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.13 Other | | 0.07494 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719194 -389.44189 -389.44189 -23.040096 -14.721665 -26.763984 -27.634639 -389.44189 0 719200 -389.44195 -389.44195 -0.24563056 0.93442686 0.65276098 -2.3240795 -389.44195 0 719300 -389.44196 -389.44196 0.26891369 0.36080995 0.11302293 0.33290818 -389.44196 0 719400 -389.44196 -389.44196 0.00026435913 -0.013457726 0.0042231141 0.01002769 -389.44196 0 719500 -389.44196 -389.44196 -1.1088916e-06 0.0001487406 -0.00010355736 -4.8509912e-05 -389.44196 0 719600 -389.44196 -389.44196 -7.1739891e-08 -2.6679019e-06 -4.9899423e-06 7.4426245e-06 -389.44196 0 719639 -389.44196 -389.44196 4.4098188e-07 -7.6789615e-07 1.0280813e-06 1.0627605e-06 -389.44196 0 Loop time of 0.372344 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 = -389.441890954 -389.441961175 -389.441961175 Force two-norm initial, final = 0.0568407 2.00203e-09 Force max component initial, final = 0.0328295 1.26253e-09 Final line search alpha, max atom move = 1 1.26253e-09 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31207 | 0.31207 | 0.31207 | 0.0 | 83.81 Neigh | 0.0065231 | 0.0065231 | 0.0065231 | 0.0 | 1.75 Comm | 0.012352 | 0.012352 | 0.012352 | 0.0 | 3.32 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.13 Other | | 0.04078 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719639 -389.44004 -389.44004 -69.854847 -63.211834 -50.610505 -95.742203 -389.44004 0 719700 -389.44014 -389.44014 0.3634329 0.054430401 -1.1991094 2.2349778 -389.44014 0 719800 -389.44014 -389.44014 -0.044528108 -0.34256239 -0.47933116 0.68830923 -389.44014 0 719900 -389.44014 -389.44014 0.076920328 0.1018996 0.25131912 -0.12245774 -389.44014 0 720000 -389.44014 -389.44014 -0.0065654116 -0.0060519242 -0.0066255546 -0.0070187559 -389.44014 0 720045 -389.44014 -389.44014 0.045541426 0.061965091 0.0061186005 0.068540586 -389.44014 0 Loop time of 0.356444 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440041192 -389.440144127 -389.440144127 Force two-norm initial, final = 0.150064 0.000110264 Force max component initial, final = 0.113735 8.14215e-05 Final line search alpha, max atom move = 1 8.14215e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28866 | 0.28866 | 0.28866 | 0.0 | 80.98 Neigh | 0.017499 | 0.017499 | 0.017499 | 0.0 | 4.91 Comm | 0.011919 | 0.011919 | 0.011919 | 0.0 | 3.34 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.04 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.13 Other | | 0.03776 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720045 -389.41526 -389.41526 -117.12713 -135.03582 -45.192509 -171.15305 -389.41526 0 720100 -389.41542 -389.41542 0.1043242 -0.63118053 -0.82877668 1.7729298 -389.41542 0 720200 -389.41543 -389.41543 -0.069668773 -0.8503106 1.0211277 -0.37982339 -389.41543 0 720300 -389.41543 -389.41543 0.35475838 -0.10897703 0.15790812 1.0153441 -389.41543 0 720400 -389.41543 -389.41543 -0.41217417 -0.42499599 -0.22693142 -0.58459509 -389.41543 0 720500 -389.41543 -389.41543 0.0079118763 0.006817359 0.0098664078 0.0070518621 -389.41543 0 720600 -389.41543 -389.41543 0.00010785799 -0.00028796803 0.00043741648 0.00017412553 -389.41543 0 720700 -389.41543 -389.41543 5.6378019e-05 6.4298844e-05 5.6842819e-05 4.7992395e-05 -389.41543 0 720800 -389.41543 -389.41543 -4.5907634e-06 -4.8623494e-06 -4.6284124e-06 -4.2815284e-06 -389.41543 0 720900 -389.41543 -389.41543 -1.4236272e-08 1.0359762e-07 -1.0693866e-07 -3.9367777e-08 -389.41543 0 721000 -389.41543 -389.41543 -5.2603639e-09 -3.9257826e-09 -1.0584637e-08 -1.270672e-09 -389.41543 0 721040 -389.41543 -389.41543 8.8256337e-10 4.0212025e-09 -1.3002253e-09 -7.3287102e-11 -389.41543 0 Loop time of 0.825797 on 1 procs for 995 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415264231 -389.415434348 -389.415434348 Force two-norm initial, final = 0.266316 6.76882e-12 Force max component initial, final = 0.203291 4.77583e-12 Final line search alpha, max atom move = 1 4.77583e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.692 | 0.692 | 0.692 | 0.0 | 83.80 Neigh | 0.016148 | 0.016148 | 0.016148 | 0.0 | 1.96 Comm | 0.026683 | 0.026683 | 0.026683 | 0.0 | 3.23 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.13 Other | | 0.08969 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721040 -389.35932 -389.35932 54.268028 -10.350015 -4.2229187 177.37702 -389.35932 0 721100 -389.36054 -389.36054 -0.22363728 -2.0183116 0.53083693 0.81656287 -389.36054 0 721200 -389.36055 -389.36055 -0.30772188 -0.42402201 -0.19676937 -0.30237427 -389.36055 0 721300 -389.36055 -389.36055 -0.1771691 -0.12387891 -0.23224267 -0.17538574 -389.36055 0 721400 -389.36055 -389.36055 -0.10790401 0.15556546 -0.23768679 -0.2415907 -389.36055 0 721474 -389.36055 -389.36055 0.0010624183 0.011861514 -0.001752505 -0.0069217544 -389.36055 0 Loop time of 0.36242 on 1 procs for 434 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359316718 -389.360547696 -389.360547696 Force two-norm initial, final = 0.253002 1.74731e-05 Force max component initial, final = 0.21065 1.40892e-05 Final line search alpha, max atom move = 1 1.40892e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29787 | 0.29787 | 0.29787 | 0.0 | 82.19 Neigh | 0.01341 | 0.01341 | 0.01341 | 0.0 | 3.70 Comm | 0.012067 | 0.012067 | 0.012067 | 0.0 | 3.33 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.13 Other | | 0.03853 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721474 -389.27557 -389.27557 215.58506 119.70053 50.007986 477.04666 -389.27557 0 721500 -389.27929 -389.27929 65.841769 59.96983 31.252382 106.3031 -389.27929 0 721600 -389.27948 -389.27948 0.67991302 2.4936658 0.52521825 -0.97914497 -389.27948 0 721700 -389.27948 -389.27948 0.35695563 0.14224387 0.45987033 0.4687527 -389.27948 0 721800 -389.27948 -389.27948 0.89227811 1.8573604 0.57266978 0.24680412 -389.27948 0 721900 -389.27948 -389.27948 0.075559274 -0.084441676 0.13630953 0.17480997 -389.27948 0 722000 -389.27948 -389.27948 -0.00056721956 -0.007234664 0.0043105613 0.0012224439 -389.27948 0 722100 -389.27948 -389.27948 -3.695997e-05 -4.9651196e-05 -2.3100406e-05 -3.8128309e-05 -389.27948 0 722200 -389.27948 -389.27948 0.0001031254 0.00011039601 0.00010261649 9.6363683e-05 -389.27948 0 722300 -389.27948 -389.27948 1.3295249e-08 -1.2341195e-07 1.2348413e-07 3.9813576e-08 -389.27948 0 722400 -389.27948 -389.27948 4.2530411e-10 4.3015647e-09 2.119758e-09 -5.1454104e-09 -389.27948 0 722500 -389.27948 -389.27948 -2.5405151e-10 -2.3616335e-10 -6.7434526e-10 1.4835409e-10 -389.27948 0 722514 -389.27948 -389.27948 4.6716352e-10 -6.1708876e-10 -1.3837815e-10 2.1569575e-09 -389.27948 0 Loop time of 0.875297 on 1 procs for 1040 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.275574882 -389.279482499 -389.279482499 Force two-norm initial, final = 0.633186 3.19775e-12 Force max component initial, final = 0.566576 2.56162e-12 Final line search alpha, max atom move = 1 2.56162e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72183 | 0.72183 | 0.72183 | 0.0 | 82.47 Neigh | 0.03 | 0.03 | 0.03 | 0.0 | 3.43 Comm | 0.028764 | 0.028764 | 0.028764 | 0.0 | 3.29 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.03 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.13 Other | | 0.09328 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722514 -389.17443 -389.17443 318.14349 182.02478 79.546236 692.85945 -389.17443 0 722600 -389.18105 -389.18105 -2.4780609 -2.3534948 -2.430564 -2.6501239 -389.18105 0 722700 -389.18111 -389.18111 -0.68039881 -0.35618129 -0.92712922 -0.75788592 -389.18111 0 722800 -389.18111 -389.18111 -0.50000295 -0.27666737 -1.0179801 -0.20536142 -389.18111 0 722900 -389.18111 -389.18111 0.32071431 0.49293466 0.26512591 0.20408234 -389.18111 0 723000 -389.18111 -389.18111 0.0089041964 0.23482768 -0.081565659 -0.12654943 -389.18111 0 723100 -389.18111 -389.18111 0.00057847357 0.004092354 -0.0011279855 -0.0012289478 -389.18111 0 723200 -389.18111 -389.18111 7.6014732e-05 7.353794e-05 8.1146793e-05 7.3359462e-05 -389.18111 0 723300 -389.18111 -389.18111 1.2074956e-08 5.9794033e-07 -1.0670327e-07 -4.5501219e-07 -389.18111 0 723400 -389.18111 -389.18111 -1.4550264e-08 -1.3945346e-08 -1.2730143e-08 -1.6975304e-08 -389.18111 0 723429 -389.18111 -389.18111 6.8984178e-09 -7.5822389e-09 1.9144663e-08 9.1328294e-09 -389.18111 0 Loop time of 0.789732 on 1 procs for 915 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174429103 -389.181108778 -389.181108778 Force two-norm initial, final = 0.908093 2.78684e-11 Force max component initial, final = 0.823132 2.27526e-11 Final line search alpha, max atom move = 1 2.27526e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64256 | 0.64256 | 0.64256 | 0.0 | 81.36 Neigh | 0.036101 | 0.036101 | 0.036101 | 0.0 | 4.57 Comm | 0.026667 | 0.026667 | 0.026667 | 0.0 | 3.38 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.13 Other | | 0.08321 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723429 -389.06217 -389.06217 334.43167 133.8119 71.106405 798.37669 -389.06217 0 723500 -389.0704 -389.0704 2.4009243 -33.676815 29.739238 11.14035 -389.0704 0 723600 -389.07055 -389.07055 -6.6128664 -8.6244226 -2.6795083 -8.5346685 -389.07055 0 723700 -389.07055 -389.07055 -0.24162044 -1.0187487 -0.15548214 0.44936947 -389.07055 0 723800 -389.07055 -389.07055 0.075914779 0.10664921 0.071712468 0.049382657 -389.07055 0 723900 -389.07055 -389.07055 0.0054718198 -0.013153232 0.0057765876 0.023792103 -389.07055 0 724000 -389.07055 -389.07055 0.013549579 -0.00097065149 0.0090266608 0.032592729 -389.07055 0 724100 -389.07055 -389.07055 0.0010699805 0.00058986721 0.0021669745 0.00045309994 -389.07055 0 724200 -389.07055 -389.07055 -7.4704318e-07 -1.3221264e-06 -2.1881546e-06 1.2691515e-06 -389.07055 0 724300 -389.07055 -389.07055 -2.4435791e-08 4.6158526e-09 -3.1904765e-08 -4.6018461e-08 -389.07055 0 724400 -389.07055 -389.07055 -1.0684826e-08 -8.2620352e-09 -9.1569291e-09 -1.4635513e-08 -389.07055 0 724500 -389.07055 -389.07055 5.8492994e-09 4.0146946e-09 6.3746884e-09 7.1585152e-09 -389.07055 0 724508 -389.07055 -389.07055 4.6210798e-10 7.2928087e-10 4.1463798e-10 2.4240509e-10 -389.07055 0 Loop time of 0.917236 on 1 procs for 1079 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.062165572 -389.070548082 -389.070548082 Force two-norm initial, final = 1.01941 2.19941e-12 Force max component initial, final = 0.948905 8.67467e-13 Final line search alpha, max atom move = 1 8.67467e-13 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74389 | 0.74389 | 0.74389 | 0.0 | 81.10 Neigh | 0.04247 | 0.04247 | 0.04247 | 0.0 | 4.63 Comm | 0.031178 | 0.031178 | 0.031178 | 0.0 | 3.40 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.13 Other | | 0.09832 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724508 -388.94679 -388.94679 439.06438 243.61258 154.01177 919.56877 -388.94679 0 724600 -388.95802 -388.95802 1.7487427 -6.3600999 10.664638 0.94168977 -388.95802 0 724700 -388.95822 -388.95822 0.30387225 0.045391415 0.75151392 0.11471143 -388.95822 0 724800 -388.95822 -388.95822 -0.39137154 -0.64036376 -0.58587298 0.052122133 -388.95822 0 724900 -388.95822 -388.95822 0.046678151 0.041150546 0.017415036 0.081468871 -388.95822 0 725000 -388.95822 -388.95822 0.014999204 0.0046207325 0.023056002 0.017320878 -388.95822 0 725100 -388.95822 -388.95822 0.010839352 0.052633493 0.013205737 -0.033321175 -388.95822 0 725119 -388.95822 -388.95822 -0.045191291 -0.065417229 -0.030567183 -0.039589461 -388.95822 0 Loop time of 0.536624 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.946788919 -388.958221278 -388.958221278 Force two-norm initial, final = 1.19839 9.86389e-05 Force max component initial, final = 1.09353 7.78714e-05 Final line search alpha, max atom move = 1 7.78714e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42441 | 0.42441 | 0.42441 | 0.0 | 79.09 Neigh | 0.037513 | 0.037513 | 0.037513 | 0.0 | 6.99 Comm | 0.018793 | 0.018793 | 0.018793 | 0.0 | 3.50 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.13 Other | | 0.05509 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725119 -388.84422 -388.84422 502.04065 386.06069 226.87466 893.18661 -388.84422 0 725200 -388.85563 -388.85563 5.9470528 10.04205 6.493539 1.3055691 -388.85563 0 725300 -388.85575 -388.85575 -2.053508 -1.3453362 -3.3458851 -1.4693028 -388.85575 0 725400 -388.85575 -388.85575 -0.62529631 -0.1013036 -1.7136067 -0.060978643 -388.85575 0 725500 -388.85576 -388.85576 -0.0075990146 -0.14843667 0.059504117 0.066135514 -388.85576 0 725600 -388.85576 -388.85576 -0.00035818895 -0.00045669561 -0.00038269111 -0.00023518013 -388.85576 0 725700 -388.85576 -388.85576 -0.00010187832 -9.6054817e-05 2.1730602e-05 -0.00023131075 -388.85576 0 725800 -388.85576 -388.85576 -1.2431498e-07 -1.4750729e-07 -5.6224462e-08 -1.6921318e-07 -388.85576 0 725884 -388.85576 -388.85576 -2.8812449e-07 -3.5930469e-07 -2.0093099e-07 -3.0413778e-07 -388.85576 0 Loop time of 0.642798 on 1 procs for 765 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.844221304 -388.855756703 -388.855756703 Force two-norm initial, final = 1.23894 6.11713e-10 Force max component initial, final = 1.06301 4.27979e-10 Final line search alpha, max atom move = 1 4.27979e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51647 | 0.51647 | 0.51647 | 0.0 | 80.35 Neigh | 0.036688 | 0.036688 | 0.036688 | 0.0 | 5.71 Comm | 0.022119 | 0.022119 | 0.022119 | 0.0 | 3.44 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.12 Other | | 0.06656 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725884 -388.83208 -388.83208 8.7824082 -36.678738 -29.066253 92.092216 -388.83208 0 725900 -388.83229 -388.83229 7.1729268 30.082022 25.651995 -34.215236 -388.83229 0 726000 -388.83232 -388.83232 1.1549986 1.3289273 0.67889688 1.4571717 -388.83232 0 726100 -388.83232 -388.83232 0.0067494597 0.051458679 0.031733328 -0.062943628 -388.83232 0 726200 -388.83232 -388.83232 -0.0032811439 0.010608726 0.023225604 -0.043677761 -388.83232 0 726300 -388.83232 -388.83232 0.012014381 0.011771219 0.01252043 0.011751493 -388.83232 0 726400 -388.83232 -388.83232 4.459616e-07 2.0432313e-05 1.1547718e-06 -2.02492e-05 -388.83232 0 726500 -388.83232 -388.83232 -1.2214059e-05 -1.241744e-05 -2.1464636e-05 -2.7601015e-06 -388.83232 0 726600 -388.83232 -388.83232 1.4985719e-07 9.3053744e-08 -4.8410595e-08 4.0492843e-07 -388.83232 0 726636 -388.83232 -388.83232 7.1872134e-09 2.0534609e-08 2.4629593e-08 -2.3602562e-08 -388.83232 0 Loop time of 0.65993 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.832075059 -388.832319341 -388.832319341 Force two-norm initial, final = 0.133062 4.87036e-11 Force max component initial, final = 0.109702 2.9341e-11 Final line search alpha, max atom move = 1 2.9341e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54406 | 0.54406 | 0.54406 | 0.0 | 82.44 Neigh | 0.02058 | 0.02058 | 0.02058 | 0.0 | 3.12 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 3.35 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.13 Other | | 0.07216 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726636 -388.73368 -388.73368 453.87782 318.58881 200.50793 842.53671 -388.73368 0 726700 -388.74484 -388.74484 -17.548147 -7.6080937 -29.555689 -15.480658 -388.74484 0 726800 -388.7452 -388.7452 2.3554192 7.1760171 1.3828681 -1.4926276 -388.7452 0 726900 -388.74521 -388.74521 -1.4706201 -2.1720429 -2.3433287 0.10351146 -388.74521 0 727000 -388.74522 -388.74522 2.2879393 3.189425 1.5176153 2.1567776 -388.74522 0 727100 -388.74522 -388.74522 0.11245752 0.03171338 0.21945739 0.086201787 -388.74522 0 727200 -388.74522 -388.74522 0.093593887 0.003072591 0.10141363 0.17629543 -388.74522 0 727300 -388.74522 -388.74522 0.073724159 -0.050234424 0.21691742 0.054489483 -388.74522 0 727400 -388.74522 -388.74522 0.01345496 0.014927426 0.017777766 0.007659688 -388.74522 0 727500 -388.74522 -388.74522 -0.00011467366 -3.539631e-05 -0.00029276288 -1.5861778e-05 -388.74522 0 727600 -388.74522 -388.74522 1.2145481e-05 -1.6186549e-05 8.303484e-05 -3.0411847e-05 -388.74522 0 727700 -388.74522 -388.74522 -1.3926427e-06 -1.5005105e-06 -1.3782876e-06 -1.2991299e-06 -388.74522 0 727752 -388.74522 -388.74522 -1.5630191e-07 -2.9384258e-07 -2.7529586e-08 -1.4753357e-07 -388.74522 0 Loop time of 0.927413 on 1 procs for 1116 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.733682772 -388.745217029 -388.745217029 Force two-norm initial, final = 1.14278 4.13699e-10 Force max component initial, final = 1.0037 3.50389e-10 Final line search alpha, max atom move = 1 3.50389e-10 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77521 | 0.77521 | 0.77521 | 0.0 | 83.59 Neigh | 0.020854 | 0.020854 | 0.020854 | 0.0 | 2.25 Comm | 0.029927 | 0.029927 | 0.029927 | 0.0 | 3.23 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.13 Other | | 0.09997 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727752 -388.66668 -388.66668 374.92214 335.19287 108.20573 681.36782 -388.66668 0 727800 -388.67604 -388.67604 20.828462 10.719472 35.007591 16.758323 -388.67604 0 727900 -388.67765 -388.67765 -118.28139 -237.36701 -47.211974 -70.265188 -388.67765 0 728000 -388.67804 -388.67804 3.4801618 4.167845 2.6370948 3.6355456 -388.67804 0 728100 -388.67805 -388.67805 -0.024158636 -0.057640437 -0.0069468164 -0.0078886555 -388.67805 0 728200 -388.67805 -388.67805 -0.21419052 0.1028433 -0.541189 -0.20422586 -388.67805 0 728300 -388.67805 -388.67805 -0.098844601 -0.14933848 0.14237186 -0.28956719 -388.67805 0 728400 -388.67805 -388.67805 -0.43303967 -0.48934431 -0.2807509 -0.52902379 -388.67805 0 728500 -388.67805 -388.67805 -0.014123273 -0.031593171 -0.026723044 0.015946395 -388.67805 0 728600 -388.67805 -388.67805 -0.022031003 0.016500988 -0.004925034 -0.077668963 -388.67805 0 728700 -388.67805 -388.67805 -0.020037558 -0.033794906 -0.034684091 0.0083663222 -388.67805 0 728800 -388.67805 -388.67805 -0.027402673 -0.034172251 -0.034495349 -0.013540418 -388.67805 0 728900 -388.67805 -388.67805 5.7919136e-05 0.00013121545 0.00019951645 -0.00015697449 -388.67805 0 729000 -388.67805 -388.67805 1.9413001e-07 2.0758751e-07 2.0170127e-07 1.7310125e-07 -388.67805 0 729059 -388.67805 -388.67805 -1.0314637e-08 3.8499449e-09 -2.7059615e-09 -3.2087894e-08 -388.67805 0 Loop time of 1.06833 on 1 procs for 1307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.666679308 -388.678051099 -388.678051099 Force two-norm initial, final = 0.950439 6.04812e-10 Force max component initial, final = 0.812467 1.32821e-10 Final line search alpha, max atom move = 1 1.32821e-10 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87298 | 0.87298 | 0.87298 | 0.0 | 81.71 Neigh | 0.045748 | 0.045748 | 0.045748 | 0.0 | 4.28 Comm | 0.035824 | 0.035824 | 0.035824 | 0.0 | 3.35 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.13 Other | | 0.1122 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 117 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729059 -388.62467 -388.62467 282.45753 310.016 85.649593 451.707 -388.62467 0 729100 -388.63336 -388.63336 7.6379476 49.68186 -30.717283 3.9492653 -388.63336 0 729200 -388.63469 -388.63469 0.45225752 -2.960008 5.2277407 -0.9109601 -388.63469 0 729300 -388.63472 -388.63472 3.5290229 2.0343253 5.176087 3.3766564 -388.63472 0 729400 -388.63472 -388.63472 0.60393943 0.61472617 0.075945763 1.1211463 -388.63472 0 729500 -388.63472 -388.63472 -0.13905924 -0.00049907587 -0.64571038 0.22903174 -388.63472 0 729600 -388.63472 -388.63472 -0.0065207182 0.16677712 -0.17168229 -0.014656985 -388.63472 0 729700 -388.63472 -388.63472 -0.0001856022 -0.00025643989 -0.00021040692 -8.9959776e-05 -388.63472 0 729708 -388.63472 -388.63472 0.00051366432 0.0026266279 0.0015549213 -0.0026405563 -388.63472 0 Loop time of 0.575111 on 1 procs for 649 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.624665415 -388.634721687 -388.634721687 Force two-norm initial, final = 0.690983 4.83647e-06 Force max component initial, final = 0.53925 3.15156e-06 Final line search alpha, max atom move = 1 3.15156e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45585 | 0.45585 | 0.45585 | 0.0 | 79.26 Neigh | 0.038832 | 0.038832 | 0.038832 | 0.0 | 6.75 Comm | 0.019768 | 0.019768 | 0.019768 | 0.0 | 3.44 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.13 Other | | 0.05976 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729708 -388.60138 -388.60138 307.74232 342.63471 82.905912 497.68636 -388.60138 0 729800 -388.61042 -388.61042 -87.978037 -100.14946 -111.83626 -51.94839 -388.61042 0 729900 -388.61095 -388.61095 -10.680941 -10.017516 -6.8728866 -15.152421 -388.61095 0 730000 -388.61135 -388.61135 -12.605311 -11.334463 -11.176624 -15.304847 -388.61135 0 730100 -388.61136 -388.61136 4.6091763 6.0590654 4.4232817 3.3451819 -388.61136 0 730200 -388.61137 -388.61137 -0.25247329 -0.32762294 -0.46792318 0.038126248 -388.61137 0 730300 -388.61137 -388.61137 -0.12010307 -0.049602688 -0.31411729 0.0034107611 -388.61137 0 730400 -388.61137 -388.61137 -0.16013112 -0.39149675 -0.11424677 0.025350148 -388.61137 0 730489 -388.61137 -388.61137 -0.00047307613 0.0074830403 0.0012153529 -0.010117622 -388.61137 0 Loop time of 0.718314 on 1 procs for 781 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601375796 -388.611365556 -388.611365556 Force two-norm initial, final = 0.749001 2.83354e-05 Force max component initial, final = 0.594792 1.2087e-05 Final line search alpha, max atom move = 1 1.2087e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53265 | 0.53265 | 0.53265 | 0.0 | 74.15 Neigh | 0.088272 | 0.088272 | 0.088272 | 0.0 | 12.29 Comm | 0.026504 | 0.026504 | 0.026504 | 0.0 | 3.69 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.12 Other | | 0.0699 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 229 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730489 -388.61175 -388.61175 390.02008 473.74109 128.57574 567.7434 -388.61175 0 730500 -388.61726 -388.61726 -212.81029 -147.38858 -331.9214 -159.12089 -388.61726 0 730600 -388.6239 -388.6239 -3.9596631 -4.8846888 4.0598564 -11.054157 -388.6239 0 730700 -388.62394 -388.62394 -0.17325439 1.6553899 -2.856875 0.68172194 -388.62394 0 730800 -388.62394 -388.62394 0.79486064 -0.083710795 1.0036389 1.4646538 -388.62394 0 730900 -388.62394 -388.62394 -0.94766243 -1.5856079 -0.90998478 -0.34739456 -388.62394 0 731000 -388.62394 -388.62394 -0.28971016 -0.19417674 -0.27823745 -0.39671627 -388.62394 0 731100 -388.62394 -388.62394 -0.24315938 -0.57053602 0.17515055 -0.33409267 -388.62394 0 731200 -388.62394 -388.62394 -0.041402103 -0.047440934 -0.60557857 0.5288132 -388.62394 0 731300 -388.62394 -388.62394 -0.0050909881 0.031471042 -0.056995296 0.01025129 -388.62394 0 731400 -388.62394 -388.62394 -0.00030252844 -5.7449255e-06 -0.00050934664 -0.00039249375 -388.62394 0 731500 -388.62394 -388.62394 7.4708008e-08 1.0793598e-07 8.3148936e-07 -7.1530132e-07 -388.62394 0 731600 -388.62394 -388.62394 3.4480459e-08 3.4522888e-08 3.5862167e-08 3.3056323e-08 -388.62394 0 731684 -388.62394 -388.62394 -1.1363907e-09 7.4900995e-10 -1.5061069e-09 -2.6520752e-09 -388.62394 0 Loop time of 1.00477 on 1 procs for 1195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61174502 -388.623944246 -388.623944246 Force two-norm initial, final = 0.911031 6.84542e-12 Force max component initial, final = 0.679953 3.17678e-12 Final line search alpha, max atom move = 1 3.17678e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82154 | 0.82154 | 0.82154 | 0.0 | 81.76 Neigh | 0.040499 | 0.040499 | 0.040499 | 0.0 | 4.03 Comm | 0.033708 | 0.033708 | 0.033708 | 0.0 | 3.35 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.14 Other | | 0.1074 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731684 -388.63641 -388.63641 198.72613 184.43841 152.9816 258.75838 -388.63641 0 731700 -388.63748 -388.63748 -0.3039938 -29.616594 24.06742 4.6371921 -388.63748 0 731800 -388.63784 -388.63784 -0.61159598 -2.1393538 -3.4444153 3.7489812 -388.63784 0 731900 -388.63785 -388.63785 -0.84544376 1.3835683 -1.7201932 -2.1997063 -388.63785 0 732000 -388.63785 -388.63785 0.51032761 0.45725967 0.61239915 0.46132401 -388.63785 0 732100 -388.63785 -388.63785 0.017136038 0.012383742 0.0099707606 0.029053611 -388.63785 0 732200 -388.63785 -388.63785 -0.017242625 -0.016747528 -0.059109889 0.024129543 -388.63785 0 732300 -388.63785 -388.63785 -0.0014899305 -0.0052433874 -0.00073271243 0.0015063084 -388.63785 0 732400 -388.63785 -388.63785 3.0934767e-05 3.6495194e-05 3.2614817e-05 2.3694291e-05 -388.63785 0 732500 -388.63785 -388.63785 -1.4784823e-06 2.0344976e-05 1.9144382e-05 -4.3924805e-05 -388.63785 0 732600 -388.63785 -388.63785 -1.0505965e-08 1.6341035e-08 -2.1108211e-08 -2.6750719e-08 -388.63785 0 732696 -388.63785 -388.63785 1.3333515e-09 3.0002302e-09 -3.1870923e-09 4.1869166e-09 -388.63785 0 Loop time of 0.864886 on 1 procs for 1012 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636405928 -388.63785174 -388.63785174 Force two-norm initial, final = 0.42914 7.39873e-12 Force max component initial, final = 0.310387 5.02313e-12 Final line search alpha, max atom move = 1 5.02313e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69872 | 0.69872 | 0.69872 | 0.0 | 80.79 Neigh | 0.042179 | 0.042179 | 0.042179 | 0.0 | 4.88 Comm | 0.029611 | 0.029611 | 0.029611 | 0.0 | 3.42 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.13 Other | | 0.09308 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732696 -388.64397 -388.64397 50.95364 61.698628 15.247109 75.915181 -388.64397 0 732700 -388.64399 -388.64399 -13.112096 -7.536732 -75.585712 43.786157 -388.64399 0 732800 -388.64409 -388.64409 0.20593681 0.33302349 -0.71437354 0.99916047 -388.64409 0 732900 -388.64409 -388.64409 0.0098602925 0.0090188044 0.032404913 -0.01184284 -388.64409 0 733000 -388.64409 -388.64409 8.7044789e-05 -0.0074611592 0.0095404756 -0.001818182 -388.64409 0 733100 -388.64409 -388.64409 -1.0481483e-05 0.00069520758 -2.0974291e-05 -0.00070567774 -388.64409 0 733200 -388.64409 -388.64409 5.742067e-08 1.5107929e-06 -3.3534435e-07 -1.0031865e-06 -388.64409 0 733300 -388.64409 -388.64409 -1.3737251e-08 1.8950749e-08 3.4072156e-09 -6.3569716e-08 -388.64409 0 733400 -388.64409 -388.64409 -5.2535644e-09 -3.423735e-09 -9.130646e-09 -3.2063124e-09 -388.64409 0 733401 -388.64409 -388.64409 1.6289031e-09 3.0338288e-09 -6.2162538e-10 2.4745058e-09 -388.64409 0 Loop time of 0.563594 on 1 procs for 705 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 = -388.643973733 -388.644086834 -388.644086834 Force two-norm initial, final = 0.120607 6.52012e-12 Force max component initial, final = 0.0911078 3.64128e-12 Final line search alpha, max atom move = 1 3.64128e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46767 | 0.46767 | 0.46767 | 0.0 | 82.98 Neigh | 0.015454 | 0.015454 | 0.015454 | 0.0 | 2.74 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 3.35 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.14 Other | | 0.06063 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733401 -388.63975 -388.63975 -33.091795 -40.771924 -9.6494978 -48.853962 -388.63975 0 733500 -388.6398 -388.6398 -1.1608662 0.36209621 -1.9814173 -1.8632775 -388.6398 0 733600 -388.6398 -388.6398 -1.0755039 -2.4645248 0.53715653 -1.2991435 -388.6398 0 733700 -388.6398 -388.6398 -0.75274334 -1.1000938 -0.091446771 -1.0666894 -388.6398 0 733800 -388.6398 -388.6398 0.39764502 0.16453703 0.72068622 0.30771181 -388.6398 0 733900 -388.6398 -388.6398 -0.00021537353 -0.00037376795 0.00010606973 -0.00037842238 -388.6398 0 734000 -388.6398 -388.6398 -1.518369e-05 -7.6290594e-05 0.00015249473 -0.00012175521 -388.6398 0 734100 -388.6398 -388.6398 -1.2452645e-06 -2.7365325e-06 2.7998862e-06 -3.7991471e-06 -388.6398 0 734200 -388.6398 -388.6398 -8.5694387e-09 -1.6775308e-08 -1.3091987e-07 1.2198686e-07 -388.6398 0 734269 -388.6398 -388.6398 -1.9773076e-09 -2.8823787e-09 -3.3076562e-09 2.5811216e-10 -388.6398 0 Loop time of 0.718688 on 1 procs for 868 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 = -388.639751037 -388.63980019 -388.63980019 Force two-norm initial, final = 0.0783747 8.1713e-12 Force max component initial, final = 0.0586385 3.96972e-12 Final line search alpha, max atom move = 1 3.96972e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60941 | 0.60941 | 0.60941 | 0.0 | 84.79 Neigh | 0.0045192 | 0.0045192 | 0.0045192 | 0.0 | 0.63 Comm | 0.023383 | 0.023383 | 0.023383 | 0.0 | 3.25 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.14 Other | | 0.08023 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 734269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734269 -388.62601 -388.62601 -137.85249 -145.55893 -80.268566 -187.72998 -388.62601 0 734300 -388.62675 -388.62675 -5.4936072 -5.9556221 1.357991 -11.88319 -388.62675 0 734400 -388.62688 -388.62688 4.3046349 5.2164724 3.5883701 4.1090623 -388.62688 0 734500 -388.62688 -388.62688 0.34681115 0.32934066 0.51208674 0.19900606 -388.62688 0 734600 -388.62688 -388.62688 -0.031551008 -0.042172161 -0.033620688 -0.018860174 -388.62688 0 734700 -388.62688 -388.62688 0.0078825144 0.0091628011 0.0084879145 0.0059968276 -388.62688 0 734770 -388.62688 -388.62688 0.00012280648 -0.0020329547 0.0017605528 0.00064082134 -388.62688 0 Loop time of 0.44523 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626013228 -388.626880416 -388.626880416 Force two-norm initial, final = 0.305263 3.33791e-06 Force max component initial, final = 0.225309 2.43911e-06 Final line search alpha, max atom move = 1 2.43911e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35539 | 0.35539 | 0.35539 | 0.0 | 79.82 Neigh | 0.027396 | 0.027396 | 0.027396 | 0.0 | 6.15 Comm | 0.015386 | 0.015386 | 0.015386 | 0.0 | 3.46 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.13 Other | | 0.04639 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734770 -388.60862 -388.60862 -234.11469 -231.09589 -150.40853 -320.83965 -388.60862 0 734800 -388.61114 -388.61114 109.28054 79.522497 150.04621 98.272917 -388.61114 0 734900 -388.61395 -388.61395 -49.111627 4.6331069 -101.11551 -50.852477 -388.61395 0 735000 -388.61434 -388.61434 0.53402439 -1.8093451 1.8568404 1.5545779 -388.61434 0 735100 -388.61435 -388.61435 2.2669512 1.8177626 3.9036403 1.0794506 -388.61435 0 735200 -388.61435 -388.61435 -0.068193434 0.010547805 -0.15497983 -0.060148274 -388.61435 0 735300 -388.61435 -388.61435 -0.057987744 -0.17805769 0.031943891 -0.027849431 -388.61435 0 735400 -388.61435 -388.61435 -0.022624335 -0.016275627 -0.031009419 -0.020587958 -388.61435 0 735500 -388.61435 -388.61435 -0.00046286398 -0.001292288 -7.0248745e-05 -2.6055228e-05 -388.61435 0 735600 -388.61435 -388.61435 3.2904198e-05 5.3078129e-05 4.3742268e-05 1.8921955e-06 -388.61435 0 735700 -388.61435 -388.61435 -2.0603609e-06 -1.8063811e-06 -2.6382851e-06 -1.7364166e-06 -388.61435 0 735799 -388.61435 -388.61435 -4.9867168e-08 -4.6834453e-08 -4.4123795e-08 -5.8643255e-08 -388.61435 0 Loop time of 0.868959 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608624036 -388.614351557 -388.614351557 Force two-norm initial, final = 0.515312 1.06292e-10 Force max component initial, final = 0.384903 7.0346e-11 Final line search alpha, max atom move = 1 7.0346e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70421 | 0.70421 | 0.70421 | 0.0 | 81.04 Neigh | 0.043269 | 0.043269 | 0.043269 | 0.0 | 4.98 Comm | 0.029362 | 0.029362 | 0.029362 | 0.0 | 3.38 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.03 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.13 Other | | 0.09074 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735799 -388.61458 -388.61458 -397.46167 -478.86598 -127.93039 -585.58864 -388.61458 0 735800 -388.61477 -388.61477 53.624667 9.2768662 243.11647 -91.519339 -388.61477 0 735900 -388.62745 -388.62745 46.732498 22.886152 18.321911 98.989432 -388.62745 0 736000 -388.62824 -388.62824 -4.9355698 -1.4108166 -5.3856546 -8.0102383 -388.62824 0 736100 -388.62826 -388.62826 -2.700643 -5.0030214 0.22492011 -3.3238278 -388.62826 0 736200 -388.62826 -388.62826 0.21225728 0.21724902 0.23943949 0.18008335 -388.62826 0 736300 -388.62826 -388.62826 0.30417673 0.10044406 0.37333626 0.43874987 -388.62826 0 736400 -388.62826 -388.62826 3.263142e-05 0.0056079392 -0.009410979 0.0039009341 -388.62826 0 736500 -388.62826 -388.62826 -0.00035278095 -0.00051651653 -0.00021490776 -0.00032691857 -388.62826 0 736600 -388.62826 -388.62826 -9.7600911e-08 -2.1283251e-07 -7.4042403e-08 -5.9278235e-09 -388.62826 0 736635 -388.62826 -388.62826 -4.5163563e-09 -3.0137302e-09 -1.051471e-08 -2.062855e-11 -388.62826 0 Loop time of 0.731555 on 1 procs for 836 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 = -388.614580238 -388.628260333 -388.628260333 Force two-norm initial, final = 0.933006 1.48486e-11 Force max component initial, final = 0.701372 1.25659e-11 Final line search alpha, max atom move = 1 1.25659e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56433 | 0.56433 | 0.56433 | 0.0 | 77.14 Neigh | 0.06719 | 0.06719 | 0.06719 | 0.0 | 9.18 Comm | 0.026157 | 0.026157 | 0.026157 | 0.0 | 3.58 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.12 Other | | 0.07279 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 170 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736635 -388.65776 -388.65776 -350.53819 -319.65077 -93.035485 -638.92832 -388.65776 0 736700 -388.66806 -388.66806 29.98014 -1.3353193 21.762104 69.513635 -388.66806 0 736800 -388.66858 -388.66858 -8.2791393 -11.214019 -10.055129 -3.5682696 -388.66858 0 736900 -388.66859 -388.66859 0.31622804 -0.43197525 -2.5520465 3.9327059 -388.66859 0 737000 -388.66859 -388.66859 0.021062755 0.0241364 0.0086088347 0.030443029 -388.66859 0 737100 -388.66859 -388.66859 0.039921281 0.033971107 0.0071685778 0.078624159 -388.66859 0 737200 -388.66859 -388.66859 0.0082711091 0.0057777931 0.030501126 -0.011465592 -388.66859 0 737300 -388.66859 -388.66859 0.066398542 0.029728066 0.15172092 0.01774664 -388.66859 0 737400 -388.66859 -388.66859 -0.0039998291 -0.015420823 0.0017427588 0.0016785768 -388.66859 0 737500 -388.66859 -388.66859 1.0664915e-06 -9.880415e-06 1.2841063e-05 2.388263e-07 -388.66859 0 737506 -388.66859 -388.66859 3.9651171e-06 4.2970603e-07 5.5241707e-06 5.9414746e-06 -388.66859 0 Loop time of 0.755649 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657764807 -388.668594544 -388.668594544 Force two-norm initial, final = 0.88158 8.14098e-08 Force max component initial, final = 0.76382 1.7961e-08 Final line search alpha, max atom move = 1 1.7961e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6044 | 0.6044 | 0.6044 | 0.0 | 79.98 Neigh | 0.045743 | 0.045743 | 0.045743 | 0.0 | 6.05 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 3.43 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.12 Other | | 0.07846 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737506 -388.71936 -388.71936 -381.50061 -342.30291 -110.82068 -691.37823 -388.71936 0 737600 -388.73174 -388.73174 -8.8480487 -11.38675 -9.7045468 -5.4528494 -388.73174 0 737700 -388.73202 -388.73202 5.6672045 1.5627694 11.763701 3.6751427 -388.73202 0 737800 -388.73204 -388.73204 0.26533953 0.25118883 1.9619363 -1.4171066 -388.73204 0 737900 -388.73204 -388.73204 0.0036844261 -0.035318427 0.078117802 -0.031746097 -388.73204 0 738000 -388.73204 -388.73204 -0.018131041 -0.044794586 -0.044049415 0.034450877 -388.73204 0 738100 -388.73204 -388.73204 0.000115821 -0.0018356051 0.00092220615 0.0012608619 -388.73204 0 738200 -388.73204 -388.73204 0.00010069949 0.00016223646 7.833223e-05 6.1529781e-05 -388.73204 0 738300 -388.73204 -388.73204 6.1605882e-08 2.3631669e-07 -1.8560028e-07 1.3410124e-07 -388.73204 0 738306 -388.73204 -388.73204 -2.0197328e-08 -5.7935812e-08 -8.0192532e-10 -1.8542472e-09 -388.73204 0 Loop time of 0.695224 on 1 procs for 800 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.719355119 -388.732042281 -388.732042281 Force two-norm initial, final = 0.957471 1.23526e-09 Force max component initial, final = 0.825613 2.23729e-10 Final line search alpha, max atom move = 1 2.23729e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54732 | 0.54732 | 0.54732 | 0.0 | 78.73 Neigh | 0.051363 | 0.051363 | 0.051363 | 0.0 | 7.39 Comm | 0.024219 | 0.024219 | 0.024219 | 0.0 | 3.48 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.13 Other | | 0.07129 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738306 -388.80598 -388.80598 -299.28002 -293.29222 -120.49538 -484.05247 -388.80598 0 738400 -388.81526 -388.81526 11.658758 30.493941 22.271355 -17.789023 -388.81526 0 738500 -388.81541 -388.81541 -0.20781001 -1.4704444 0.47697293 0.37004144 -388.81541 0 738600 -388.81542 -388.81542 0.1175124 0.38093453 0.066824685 -0.095222012 -388.81542 0 738700 -388.81542 -388.81542 0.010886856 0.097856494 -0.37476518 0.30956926 -388.81542 0 738800 -388.81542 -388.81542 -0.099040922 -0.018288923 -0.38898998 0.11015614 -388.81542 0 738900 -388.81542 -388.81542 0.34838401 0.33289987 0.45046123 0.26179092 -388.81542 0 739000 -388.81542 -388.81542 0.24751199 0.26459116 0.32244397 0.15550085 -388.81542 0 739100 -388.81542 -388.81542 -0.015891035 -0.01894567 -0.086521684 0.057794248 -388.81542 0 739200 -388.81542 -388.81542 -0.0087587121 -0.027132324 -0.014575871 0.015432058 -388.81542 0 739300 -388.81542 -388.81542 -0.11663729 -0.14929103 -0.099572515 -0.10104831 -388.81542 0 739392 -388.81542 -388.81542 -0.010235516 -0.010819925 -0.011583406 -0.0083032162 -388.81542 0 Loop time of 0.924735 on 1 procs for 1086 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.80598169 -388.815416046 -388.815416046 Force two-norm initial, final = 0.727005 2.57387e-05 Force max component initial, final = 0.577347 1.38036e-05 Final line search alpha, max atom move = 1 1.38036e-05 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7642 | 0.7642 | 0.7642 | 0.0 | 82.64 Neigh | 0.028997 | 0.028997 | 0.028997 | 0.0 | 3.14 Comm | 0.030672 | 0.030672 | 0.030672 | 0.0 | 3.32 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.14 Other | | 0.09939 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739392 -388.90417 -388.90417 -367.1176 -288.56069 -214.09728 -598.69483 -388.90417 0 739400 -388.91061 -388.91061 90.041754 92.705764 97.638246 79.781252 -388.91061 0 739500 -388.91657 -388.91657 -12.198122 -37.70012 18.094217 -16.988461 -388.91657 0 739600 -388.91686 -388.91686 -1.109742 -0.023982911 -1.640745 -1.6644981 -388.91686 0 739700 -388.91686 -388.91686 -0.63674621 -1.8316292 -0.63687133 0.55826194 -388.91686 0 739800 -388.91687 -388.91687 2.2477645 5.135442 -2.0716018 3.6794533 -388.91687 0 739900 -388.91687 -388.91687 0.35942213 0.49266543 0.38214785 0.20345309 -388.91687 0 740000 -388.91687 -388.91687 0.0040512157 0.060947119 -0.05244835 0.0036548785 -388.91687 0 740100 -388.91687 -388.91687 0.0060311531 -0.004989384 -0.0022760327 0.025358876 -388.91687 0 740200 -388.91687 -388.91687 -6.1708428e-05 -4.8438223e-05 -6.5618783e-05 -7.1068278e-05 -388.91687 0 740278 -388.91687 -388.91687 3.7122743e-05 4.1408565e-05 3.2668387e-05 3.7291278e-05 -388.91687 0 Loop time of 0.764584 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.904166942 -388.916868142 -388.916868142 Force two-norm initial, final = 0.874954 7.69585e-08 Force max component initial, final = 0.713433 4.92828e-08 Final line search alpha, max atom move = 1 4.92828e-08 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61675 | 0.61675 | 0.61675 | 0.0 | 80.66 Neigh | 0.04044 | 0.04044 | 0.04044 | 0.0 | 5.29 Comm | 0.026236 | 0.026236 | 0.026236 | 0.0 | 3.43 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.13 Other | | 0.08002 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740278 -389.02967 -389.02967 -457.8345 -298.89816 -170.54293 -904.0624 -389.02967 0 740300 -389.04092 -389.04092 130.99557 12.384976 307.12272 73.479013 -389.04092 0 740400 -389.04329 -389.04329 8.6243726 13.929883 3.153573 8.7896615 -389.04329 0 740500 -389.04332 -389.04332 0.33123115 0.35315035 0.3237608 0.31678231 -389.04332 0 740600 -389.04333 -389.04333 0.46324451 -0.14397433 0.50226838 1.0314395 -389.04333 0 740696 -389.04333 -389.04333 0.0059574628 0.0060143579 -0.0061901911 0.018048222 -389.04333 0 Loop time of 0.402109 on 1 procs for 418 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029670499 -389.043325619 -389.043325619 Force two-norm initial, final = 1.19446 4.39076e-05 Force max component initial, final = 1.07604 2.14847e-05 Final line search alpha, max atom move = 1 2.14847e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30567 | 0.30567 | 0.30567 | 0.0 | 76.02 Neigh | 0.041163 | 0.041163 | 0.041163 | 0.0 | 10.24 Comm | 0.014387 | 0.014387 | 0.014387 | 0.0 | 3.58 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.04032 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 95 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740696 -389.16671 -389.16671 -317.64155 -112.86355 -74.664374 -765.39672 -389.16671 0 740700 -389.16934 -389.16934 -972.73084 -1269.3682 -1350.1009 -298.72343 -389.16934 0 740800 -389.17578 -389.17578 -14.281529 -3.5940349 -7.7222552 -31.528297 -389.17578 0 740900 -389.17585 -389.17585 -0.86199142 0.54103198 0.52830669 -3.6553129 -389.17585 0 741000 -389.17586 -389.17586 0.94827745 0.061511921 1.6703268 1.1129936 -389.17586 0 741100 -389.17586 -389.17586 -0.0072612091 0.066938992 -0.029082892 -0.059639727 -389.17586 0 741200 -389.17586 -389.17586 4.2594848e-05 0.0027942747 -0.0071419982 0.0044755081 -389.17586 0 741300 -389.17586 -389.17586 -0.0031210103 -0.0033685732 -0.0029532904 -0.0030411672 -389.17586 0 741400 -389.17586 -389.17586 -3.5122485e-07 -1.1314553e-05 2.8150206e-05 -1.7889327e-05 -389.17586 0 741500 -389.17586 -389.17586 -9.276362e-08 -1.0922868e-07 -8.432665e-08 -8.4735527e-08 -389.17586 0 741600 -389.17586 -389.17586 1.6489841e-10 -3.4427696e-10 4.6429863e-11 7.9254234e-10 -389.17586 0 741621 -389.17586 -389.17586 -4.2102053e-09 -4.9848752e-09 -6.0884544e-09 -1.5572863e-09 -389.17586 0 Loop time of 0.784461 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.166710296 -389.175855952 -389.175855952 Force two-norm initial, final = 0.972551 9.9649e-12 Force max component initial, final = 0.910126 7.23563e-12 Final line search alpha, max atom move = 1 7.23563e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64191 | 0.64191 | 0.64191 | 0.0 | 81.83 Neigh | 0.033956 | 0.033956 | 0.033956 | 0.0 | 4.33 Comm | 0.025955 | 0.025955 | 0.025955 | 0.0 | 3.31 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.03 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.13 Other | | 0.08142 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741621 -389.29471 -389.29471 -284.96348 -113.06268 -78.487715 -663.34004 -389.29471 0 741700 -389.30227 -389.30227 -0.02252391 -5.8993627 8.9416072 -3.1098163 -389.30227 0 741800 -389.30233 -389.30233 -1.2920321 -1.7491147 -1.9694751 -0.15750629 -389.30233 0 741900 -389.30233 -389.30233 -0.42142994 -0.80024423 -1.0730069 0.60896132 -389.30233 0 742000 -389.30233 -389.30233 -0.22445599 -0.30660563 -0.24166037 -0.12510195 -389.30233 0 742100 -389.30233 -389.30233 -0.21336415 -0.062215957 -0.25747463 -0.32040187 -389.30233 0 742200 -389.30233 -389.30233 -0.048435721 -0.073659574 0.058991643 -0.13063923 -389.30233 0 742300 -389.30233 -389.30233 -0.035667777 -0.0017627712 -0.068662215 -0.036578345 -389.30233 0 742400 -389.30233 -389.30233 -0.03130383 -0.10046879 0.082325865 -0.075768565 -389.30233 0 742500 -389.30233 -389.30233 -0.0047465186 -0.0099287738 0.0051455326 -0.0094563145 -389.30233 0 742600 -389.30233 -389.30233 -0.011503071 -0.0065220925 -0.021237591 -0.0067495291 -389.30233 0 742700 -389.30233 -389.30233 -0.00076764492 -0.00072070456 -0.0007862523 -0.00079597789 -389.30233 0 742769 -389.30233 -389.30233 1.2487839e-06 4.166781e-06 -6.5555539e-06 6.1351245e-06 -389.30233 0 Loop time of 0.963351 on 1 procs for 1148 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294706892 -389.302327586 -389.302327586 Force two-norm initial, final = 0.855285 9.27226e-08 Force max component initial, final = 0.788325 2.1464e-08 Final line search alpha, max atom move = 1 2.1464e-08 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80398 | 0.80398 | 0.80398 | 0.0 | 83.46 Neigh | 0.024565 | 0.024565 | 0.024565 | 0.0 | 2.55 Comm | 0.03126 | 0.03126 | 0.03126 | 0.0 | 3.24 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.14 Other | | 0.102 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742769 -389.41175 -389.41175 -203.3183 -43.034344 -42.019262 -524.9013 -389.41175 0 742800 -389.4166 -389.4166 -53.253115 -90.617852 -95.114214 25.972721 -389.4166 0 742900 -389.41695 -389.41695 -7.3813809 -7.2618002 -7.7738989 -7.1084435 -389.41695 0 743000 -389.41698 -389.41698 0.97764367 -0.67672987 1.4855076 2.1241533 -389.41698 0 743100 -389.41699 -389.41699 1.0872435 1.9100096 0.69345189 0.65826893 -389.41699 0 743200 -389.41699 -389.41699 -0.71514402 -1.0468534 -0.67059152 -0.42798711 -389.41699 0 743300 -389.41699 -389.41699 0.15452184 0.29132155 0.015579065 0.15666491 -389.41699 0 743400 -389.41699 -389.41699 -0.047114668 -0.069015144 0.020244833 -0.092573694 -389.41699 0 743500 -389.41699 -389.41699 0.023554852 0.031458527 -0.026304139 0.065510169 -389.41699 0 743600 -389.41699 -389.41699 -0.00066386407 -0.00085526325 0.00015443455 -0.0012907635 -389.41699 0 743660 -389.41699 -389.41699 0.0021663764 0.0017159355 0.0024035545 0.0023796393 -389.41699 0 Loop time of 0.757683 on 1 procs for 891 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411749325 -389.416989792 -389.416989792 Force two-norm initial, final = 0.674214 4.51637e-06 Force max component initial, final = 0.623491 2.854e-06 Final line search alpha, max atom move = 1 2.854e-06 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61501 | 0.61501 | 0.61501 | 0.0 | 81.17 Neigh | 0.038155 | 0.038155 | 0.038155 | 0.0 | 5.04 Comm | 0.025213 | 0.025213 | 0.025213 | 0.0 | 3.33 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.03 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.13 Other | | 0.0781 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743660 -389.50645 -389.50645 -82.341308 77.32541 11.947428 -336.29676 -389.50645 0 743700 -389.50889 -389.50889 4.5002426 -3.8911668 11.157251 6.234644 -389.50889 0 743800 -389.50895 -389.50895 -0.13478069 -0.17996517 2.2408512 -2.4652281 -389.50895 0 743900 -389.50895 -389.50895 0.012913868 0.023321698 0.06801655 -0.052596644 -389.50895 0 744000 -389.50895 -389.50895 -0.00088279238 -0.0005709511 -0.00063136509 -0.0014460609 -389.50895 0 744021 -389.50895 -389.50895 0.0029849977 0.0042479955 0.0024063366 0.0023006609 -389.50895 0 Loop time of 0.330761 on 1 procs for 361 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.506447034 -389.508950342 -389.508950342 Force two-norm initial, final = 0.446477 8.12691e-06 Force max component initial, final = 0.399321 5.04204e-06 Final line search alpha, max atom move = 1 5.04204e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26251 | 0.26251 | 0.26251 | 0.0 | 79.36 Neigh | 0.022612 | 0.022612 | 0.022612 | 0.0 | 6.84 Comm | 0.011319 | 0.011319 | 0.011319 | 0.0 | 3.42 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.12 Other | | 0.03383 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744021 -389.56887 -389.56887 -52.708635 85.539154 55.763962 -299.42902 -389.56887 0 744100 -389.57006 -389.57006 3.516863 3.9800222 4.6284594 1.9421074 -389.57006 0 744200 -389.57007 -389.57007 -0.0025760439 -0.13180746 -0.027397023 0.15147635 -389.57007 0 744300 -389.57007 -389.57007 -0.023464792 -0.32405041 0.37633522 -0.12267919 -389.57007 0 744400 -389.57007 -389.57007 -0.0072824235 -0.048912429 0.049279317 -0.022214159 -389.57007 0 744500 -389.57007 -389.57007 -0.00030492122 -0.00030342146 -0.00031832649 -0.00029301572 -389.57007 0 744598 -389.57007 -389.57007 0.0001560266 0.00019107476 0.00016063005 0.00011637498 -389.57007 0 Loop time of 0.481587 on 1 procs for 577 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.568865689 -389.570074448 -389.570074448 Force two-norm initial, final = 0.390465 3.27099e-07 Force max component initial, final = 0.355489 2.26779e-07 Final line search alpha, max atom move = 1 2.26779e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39293 | 0.39293 | 0.39293 | 0.0 | 81.59 Neigh | 0.022466 | 0.022466 | 0.022466 | 0.0 | 4.66 Comm | 0.015957 | 0.015957 | 0.015957 | 0.0 | 3.31 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.12 Other | | 0.04953 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744598 -389.59781 -389.59781 -8.9581753 32.63956 79.399765 -138.91385 -389.59781 0 744600 -389.59783 -389.59783 -18.034469 -18.430109 -17.998911 -17.674388 -389.59783 0 744700 -389.59799 -389.59799 -0.80255839 -1.6315308 -1.1658023 0.38965785 -389.59799 0 744800 -389.59799 -389.59799 0.23140418 0.53998027 0.55657342 -0.40234114 -389.59799 0 744900 -389.59799 -389.59799 0.26291513 0.33422337 0.47037725 -0.015855216 -389.59799 0 745000 -389.59799 -389.59799 -0.069397201 0.39455733 -0.48686124 -0.1158877 -389.59799 0 745100 -389.59799 -389.59799 0.020116168 0.031660725 0.02411685 0.0045709303 -389.59799 0 745200 -389.59799 -389.59799 0.00084001131 -0.0014487724 0.001747452 0.0022213543 -389.59799 0 745300 -389.59799 -389.59799 -0.00033610867 -0.0003321283 -0.0003302467 -0.00034595102 -389.59799 0 745400 -389.59799 -389.59799 -4.1246909e-06 -1.52415e-07 -8.8819326e-06 -3.3397251e-06 -389.59799 0 745500 -389.59799 -389.59799 1.2949513e-08 1.5411586e-08 1.277505e-08 1.0661903e-08 -389.59799 0 745505 -389.59799 -389.59799 -1.1277703e-08 -7.9589501e-09 -1.2311027e-08 -1.3563132e-08 -389.59799 0 Loop time of 0.761829 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597805469 -389.597988409 -389.597988409 Force two-norm initial, final = 0.196598 2.40384e-11 Force max component initial, final = 0.164907 1.61038e-11 Final line search alpha, max atom move = 1 1.61038e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63634 | 0.63634 | 0.63634 | 0.0 | 83.53 Neigh | 0.016936 | 0.016936 | 0.016936 | 0.0 | 2.22 Comm | 0.025377 | 0.025377 | 0.025377 | 0.0 | 3.33 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.13 Other | | 0.08196 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745505 -389.59854 -389.59854 42.489735 -2.6822661 90.909527 39.241943 -389.59854 0 745600 -389.59859 -389.59859 0.087043358 0.01904229 0.091450394 0.15063739 -389.59859 0 745700 -389.59859 -389.59859 0.095846004 0.14340815 0.069024594 0.075105272 -389.59859 0 745800 -389.59859 -389.59859 0.054204345 0.050750378 0.02062819 0.091234468 -389.59859 0 745900 -389.59859 -389.59859 -0.010131548 -0.033064141 0.001075545 0.0015939522 -389.59859 0 746000 -389.59859 -389.59859 -0.00014826803 -0.00012106988 0.00021734405 -0.00054107825 -389.59859 0 746100 -389.59859 -389.59859 2.5256284e-06 2.0114408e-06 4.184447e-06 1.3809975e-06 -389.59859 0 746200 -389.59859 -389.59859 3.5366015e-08 2.6148385e-08 3.4517687e-08 4.5431971e-08 -389.59859 0 746300 -389.59859 -389.59859 -2.6519344e-09 -1.0993718e-08 2.9550677e-09 8.2847013e-11 -389.59859 0 746400 -389.59859 -389.59859 -8.1924087e-10 -2.5595893e-09 -9.0648917e-10 1.0083558e-09 -389.59859 0 746435 -389.59859 -389.59859 6.9920798e-09 4.7790347e-09 8.5603514e-10 1.534117e-08 -389.59859 0 Loop time of 0.757419 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598539289 -389.598585891 -389.598585891 Force two-norm initial, final = 0.119922 1.92412e-11 Force max component initial, final = 0.107918 1.82121e-11 Final line search alpha, max atom move = 1 1.82121e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64874 | 0.64874 | 0.64874 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024109 | 0.024109 | 0.024109 | 0.0 | 3.18 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.13 Other | | 0.08339 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 746435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746435 -389.57653 -389.57653 85.541758 -25.572409 95.347332 186.85035 -389.57653 0 746500 -389.57693 -389.57693 2.0569271 3.4894459 2.8019669 -0.12063145 -389.57693 0 746600 -389.57693 -389.57693 1.7342982 1.0812676 4.6219535 -0.50032633 -389.57693 0 746700 -389.57694 -389.57694 1.5988246 2.3126098 -0.50313146 2.9869954 -389.57694 0 746800 -389.57694 -389.57694 1.1638353 1.1814518 0.89802197 1.412032 -389.57694 0 746900 -389.57694 -389.57694 -0.15790116 -0.18235639 -0.04565216 -0.24569494 -389.57694 0 747000 -389.57694 -389.57694 -0.020383404 -0.05033228 0.015044092 -0.025862025 -389.57694 0 747100 -389.57694 -389.57694 -0.010120652 -0.014762251 -0.0039706203 -0.011629086 -389.57694 0 747200 -389.57694 -389.57694 4.0005896e-06 4.4590362e-05 -1.1082355e-05 -2.1506237e-05 -389.57694 0 747300 -389.57694 -389.57694 7.6482021e-07 9.30803e-07 7.8213233e-07 5.815253e-07 -389.57694 0 747400 -389.57694 -389.57694 -9.4642018e-09 -1.0488121e-08 -1.1804637e-08 -6.0998474e-09 -389.57694 0 747416 -389.57694 -389.57694 8.0340361e-09 6.9704293e-09 1.0555688e-08 6.5759907e-09 -389.57694 0 Loop time of 0.822533 on 1 procs for 981 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.576527507 -389.576937701 -389.576937701 Force two-norm initial, final = 0.259578 1.81908e-11 Force max component initial, final = 0.22182 1.25318e-11 Final line search alpha, max atom move = 1 1.25318e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6941 | 0.6941 | 0.6941 | 0.0 | 84.39 Neigh | 0.010671 | 0.010671 | 0.010671 | 0.0 | 1.30 Comm | 0.02667 | 0.02667 | 0.02667 | 0.0 | 3.24 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.13 Other | | 0.0898 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747416 -389.53926 -389.53926 59.439011 -89.285325 59.066808 208.53555 -389.53926 0 747500 -389.53985 -389.53985 0.55114227 -0.029482133 1.7857161 -0.10280715 -389.53985 0 747600 -389.53986 -389.53986 -0.041838347 -0.074616645 0.031593133 -0.082491529 -389.53986 0 747700 -389.53986 -389.53986 -0.070197061 -0.085681731 -0.051832477 -0.073076974 -389.53986 0 747800 -389.53986 -389.53986 -0.025272231 -0.017479404 -0.023929239 -0.03440805 -389.53986 0 747900 -389.53986 -389.53986 -0.001150048 -0.0011660034 -0.0015077369 -0.00077640374 -389.53986 0 747914 -389.53986 -389.53986 0.0002287259 0.00027020387 0.00023388203 0.0001820918 -389.53986 0 Loop time of 0.42259 on 1 procs for 498 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.539256636 -389.539863069 -389.539863069 Force two-norm initial, final = 0.289345 8.06736e-07 Force max component initial, final = 0.247588 3.20889e-07 Final line search alpha, max atom move = 1 3.20889e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34557 | 0.34557 | 0.34557 | 0.0 | 81.77 Neigh | 0.018278 | 0.018278 | 0.018278 | 0.0 | 4.33 Comm | 0.014129 | 0.014129 | 0.014129 | 0.0 | 3.34 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.13 Other | | 0.04398 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747914 -389.49437 -389.49437 6.6700628 -140.48002 14.296403 146.19381 -389.49437 0 748000 -389.49482 -389.49482 -2.6266624 -2.061107 -2.0494045 -3.7694758 -389.49482 0 748100 -389.49482 -389.49482 0.76683257 1.3040865 1.0128521 -0.016440851 -389.49482 0 748200 -389.49482 -389.49482 0.88731422 1.0642453 0.56477112 1.0329263 -389.49482 0 748300 -389.49482 -389.49482 0.011405003 -0.02216452 0.05369167 0.0026878606 -389.49482 0 748400 -389.49482 -389.49482 -0.024185825 -0.022314059 -0.015996661 -0.034246756 -389.49482 0 748500 -389.49482 -389.49482 -0.0038238462 0.00042636223 0.0025348111 -0.014432712 -389.49482 0 748600 -389.49482 -389.49482 -5.347788e-05 0.0004260788 -0.00025562775 -0.0003308847 -389.49482 0 748700 -389.49482 -389.49482 8.8805459e-05 7.0176688e-05 7.5088085e-05 0.0001211516 -389.49482 0 748800 -389.49482 -389.49482 -9.2374162e-09 -1.1309524e-08 1.5759197e-09 -1.7978645e-08 -389.49482 0 748900 -389.49482 -389.49482 -1.269022e-08 -3.21968e-08 5.9261781e-09 -1.1800038e-08 -389.49482 0 748983 -389.49482 -389.49482 9.6565746e-09 1.278156e-08 1.0867839e-08 5.3203244e-09 -389.49482 0 Loop time of 0.881555 on 1 procs for 1069 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494366648 -389.494823822 -389.494823822 Force two-norm initial, final = 0.253168 2.11792e-11 Force max component initial, final = 0.173589 1.51797e-11 Final line search alpha, max atom move = 1 1.51797e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7488 | 0.7488 | 0.7488 | 0.0 | 84.94 Neigh | 0.0093253 | 0.0093253 | 0.0093253 | 0.0 | 1.06 Comm | 0.027795 | 0.027795 | 0.027795 | 0.0 | 3.15 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.13 Other | | 0.09429 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748983 -389.44799 -389.44799 -22.51525 -206.08209 2.7099807 135.82636 -389.44799 0 749000 -389.44831 -389.44831 -0.0051322045 4.0892265 -3.3936807 -0.71094241 -389.44831 0 749100 -389.44834 -389.44834 0.076007068 -0.11912847 0.24920631 0.097943361 -389.44834 0 749200 -389.44834 -389.44834 0.0079074741 0.011629959 0.012149742 -5.7278774e-05 -389.44834 0 749300 -389.44834 -389.44834 0.00041559431 0.00067270437 0.00093992508 -0.00036584652 -389.44834 0 749400 -389.44834 -389.44834 0.00021202258 -3.5436098e-05 8.0522056e-05 0.00059098179 -389.44834 0 749500 -389.44834 -389.44834 -1.4657413e-07 2.9306764e-07 -3.4080911e-07 -3.9198091e-07 -389.44834 0 749526 -389.44834 -389.44834 -6.5793568e-09 -2.1972076e-09 -1.0658716e-08 -6.8821464e-09 -389.44834 0 Loop time of 0.452732 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447993552 -389.448340654 -389.448340654 Force two-norm initial, final = 0.300081 2.04906e-11 Force max component initial, final = 0.244706 1.26561e-11 Final line search alpha, max atom move = 1 1.26561e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3823 | 0.3823 | 0.3823 | 0.0 | 84.44 Neigh | 0.0069723 | 0.0069723 | 0.0069723 | 0.0 | 1.54 Comm | 0.01451 | 0.01451 | 0.01451 | 0.0 | 3.21 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.13 Other | | 0.04826 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749526 -389.40465 -389.40465 0.064770345 -152.2418 -0.22954002 152.66565 -389.40465 0 749600 -389.40497 -389.40497 8.4568885 5.3223876 12.773255 7.2750225 -389.40497 0 749700 -389.40498 -389.40498 -0.19922553 -0.40852907 -0.36926546 0.18011794 -389.40498 0 749800 -389.40498 -389.40498 -0.088970535 -0.013183679 -0.27736235 0.023634426 -389.40498 0 749900 -389.40498 -389.40498 -0.22110011 -0.26825602 -0.10186755 -0.29317677 -389.40498 0 750000 -389.40498 -389.40498 0.0020280454 -0.0068390821 0.0023510302 0.010572188 -389.40498 0 750100 -389.40498 -389.40498 0.0013369041 0.0019144209 0.0011831246 0.00091316684 -389.40498 0 750200 -389.40498 -389.40498 0.00014825788 -0.00041702528 0.00052459214 0.00033720678 -389.40498 0 750277 -389.40498 -389.40498 9.2434603e-05 8.6686346e-05 9.2301389e-05 9.8316075e-05 -389.40498 0 Loop time of 0.635875 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404649226 -389.404976245 -389.404976245 Force two-norm initial, final = 0.263277 2.04274e-07 Force max component initial, final = 0.181277 1.1672e-07 Final line search alpha, max atom move = 1 1.1672e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53472 | 0.53472 | 0.53472 | 0.0 | 84.09 Neigh | 0.011444 | 0.011444 | 0.011444 | 0.0 | 1.80 Comm | 0.020481 | 0.020481 | 0.020481 | 0.0 | 3.22 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.13 Other | | 0.06824 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750277 -389.36806 -389.36806 71.827306 5.0575747 14.286672 196.13767 -389.36806 0 750300 -389.36843 -389.36843 2.2843897 1.7032217 3.8351119 1.3148355 -389.36843 0 750400 -389.36847 -389.36847 1.7071127 1.8473803 1.8753517 1.398606 -389.36847 0 750500 -389.36847 -389.36847 0.15789746 -0.043809479 0.34851723 0.16898462 -389.36847 0 750600 -389.36847 -389.36847 0.17078651 0.30787426 0.12069556 0.083789724 -389.36847 0 750700 -389.36847 -389.36847 0.032925716 0.024731319 0.06302054 0.011025289 -389.36847 0 750800 -389.36847 -389.36847 -0.00074953969 -0.0025311576 0.0012011178 -0.00091857924 -389.36847 0 750882 -389.36847 -389.36847 6.8119801e-05 -2.218433e-05 8.091961e-05 0.00014562412 -389.36847 0 Loop time of 0.511366 on 1 procs for 605 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368058692 -389.368473271 -389.368473271 Force two-norm initial, final = 0.242973 3.5154e-07 Force max component initial, final = 0.2329 1.72904e-07 Final line search alpha, max atom move = 1 1.72904e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42281 | 0.42281 | 0.42281 | 0.0 | 82.68 Neigh | 0.017948 | 0.017948 | 0.017948 | 0.0 | 3.51 Comm | 0.016477 | 0.016477 | 0.016477 | 0.0 | 3.22 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.14 Other | | 0.05332 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750882 -389.34242 -389.34242 103.35356 99.127793 15.718975 195.21391 -389.34242 0 750900 -389.3427 -389.3427 9.3193544 6.2021414 6.9975102 14.758412 -389.3427 0 751000 -389.34277 -389.34277 2.4313242 3.8073816 0.99528423 2.4913067 -389.34277 0 751100 -389.34277 -389.34277 -0.19154551 -0.37470325 -0.20423354 0.004300264 -389.34277 0 751200 -389.34277 -389.34277 -0.0082441896 -0.014751044 -0.020797904 0.01081638 -389.34277 0 751300 -389.34277 -389.34277 0.0017795762 -6.1599933e-06 0.00096175873 0.0043831299 -389.34277 0 751400 -389.34277 -389.34277 0.00019859864 0.0021983226 -1.1813224e-05 -0.0015907134 -389.34277 0 751491 -389.34277 -389.34277 3.3473371e-07 4.6031712e-05 0.0001165146 -0.00016154211 -389.34277 0 Loop time of 0.524598 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 = -389.342422764 -389.342769074 -389.342769074 Force two-norm initial, final = 0.266933 2.5017e-07 Force max component initial, final = 0.231828 1.91838e-07 Final line search alpha, max atom move = 1 1.91838e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42964 | 0.42964 | 0.42964 | 0.0 | 81.90 Neigh | 0.021987 | 0.021987 | 0.021987 | 0.0 | 4.19 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 3.28 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.13 Other | | 0.05495 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751491 -389.32592 -389.32592 97.808751 134.81809 1.8190849 156.78908 -389.32592 0 751500 -389.32603 -389.32603 -6.0537215 -10.095623 5.2495606 -13.315103 -389.32603 0 751600 -389.32611 -389.32611 1.2447501 0.4356694 1.559609 1.738972 -389.32611 0 751700 -389.32611 -389.32611 1.1954077 1.4987484 2.425054 -0.33757941 -389.32611 0 751800 -389.32611 -389.32611 0.62748512 0.99381516 0.57704326 0.31159693 -389.32611 0 751900 -389.32611 -389.32611 0.024207577 0.079138831 -0.29218727 0.28567117 -389.32611 0 751991 -389.32611 -389.32611 0.017976058 0.018885866 0.011779663 0.023262644 -389.32611 0 Loop time of 0.424008 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325924529 -389.326111409 -389.326111409 Force two-norm initial, final = 0.248408 3.97842e-05 Force max component initial, final = 0.186223 2.763e-05 Final line search alpha, max atom move = 1 2.763e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35075 | 0.35075 | 0.35075 | 0.0 | 82.72 Neigh | 0.014048 | 0.014048 | 0.014048 | 0.0 | 3.31 Comm | 0.013851 | 0.013851 | 0.013851 | 0.0 | 3.27 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.13 Other | | 0.04471 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751991 -389.3146 -389.3146 23.604473 -13.600675 -12.734743 97.148836 -389.3146 0 752000 -389.31462 -389.31462 -4.7124447 -3.2571951 -3.8717282 -7.0084109 -389.31462 0 752100 -389.31464 -389.31464 2.5154505 3.745535 0.93252913 2.8682874 -389.31464 0 752200 -389.31464 -389.31464 -0.051486367 -0.066220355 -0.045877403 -0.042361342 -389.31464 0 752300 -389.31464 -389.31464 -0.0080469267 -0.0062764309 -0.01032987 -0.0075344786 -389.31464 0 752400 -389.31464 -389.31464 1.231919e-05 1.0666233e-05 1.1428636e-05 1.4862702e-05 -389.31464 0 752500 -389.31464 -389.31464 -2.7049989e-07 -1.7932321e-07 -3.722635e-07 -2.5991295e-07 -389.31464 0 752552 -389.31464 -389.31464 2.8401318e-09 1.3074299e-08 6.4104066e-10 -5.1949446e-09 -389.31464 0 Loop time of 0.462699 on 1 procs for 561 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314596003 -389.31464413 -389.31464413 Force two-norm initial, final = 0.118195 1.73387e-11 Force max component initial, final = 0.115401 1.55316e-11 Final line search alpha, max atom move = 1 1.55316e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38656 | 0.38656 | 0.38656 | 0.0 | 83.54 Neigh | 0.010979 | 0.010979 | 0.010979 | 0.0 | 2.37 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 3.26 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.13 Other | | 0.04935 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752552 -389.30727 -389.30727 -23.569388 -118.80229 -18.89839 66.992516 -389.30727 0 752600 -389.30731 -389.30731 -2.0929345 -2.7773196 -2.179029 -1.3224547 -389.30731 0 752700 -389.30731 -389.30731 -1.5808039 -1.440477 -1.3313987 -1.9705361 -389.30731 0 752800 -389.30731 -389.30731 -1.0259529 -0.85275252 -1.3275293 -0.8975768 -389.30731 0 752900 -389.30732 -389.30732 -0.81352514 -0.46019349 -1.0438787 -0.93650318 -389.30732 0 753000 -389.30732 -389.30732 -0.11406583 -0.17271798 -0.16361333 -0.0058661787 -389.30732 0 753100 -389.30732 -389.30732 -0.015577731 0.0090064702 -0.044467983 -0.01127168 -389.30732 0 753200 -389.30732 -389.30732 -0.045487817 -0.040854827 -0.036470705 -0.059137918 -389.30732 0 753211 -389.30732 -389.30732 0.033615056 0.023225054 0.036978501 0.040641613 -389.30732 0 Loop time of 0.543433 on 1 procs for 659 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307272535 -389.307315655 -389.307315655 Force two-norm initial, final = 0.164359 7.83846e-05 Force max component initial, final = 0.141127 4.82718e-05 Final line search alpha, max atom move = 1 4.82718e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46243 | 0.46243 | 0.46243 | 0.0 | 85.09 Neigh | 0.0036647 | 0.0036647 | 0.0036647 | 0.0 | 0.67 Comm | 0.017242 | 0.017242 | 0.017242 | 0.0 | 3.17 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.14 Other | | 0.05923 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 753211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753211 -389.3087 -389.3087 -16.578353 -82.386265 -24.002179 56.653386 -389.3087 0 753300 -389.30877 -389.30877 0.52444923 -0.5169073 1.3262362 0.76401878 -389.30877 0 753400 -389.30877 -389.30877 0.13035907 0.21048047 0.038332301 0.14226442 -389.30877 0 753500 -389.30877 -389.30877 0.17490294 0.24694836 0.0048340276 0.27292644 -389.30877 0 753600 -389.30877 -389.30877 0.0067127592 -0.23605783 0.066006377 0.19018973 -389.30877 0 753700 -389.30877 -389.30877 -0.0016302269 -0.0013456233 -0.0017702658 -0.0017747916 -389.30877 0 753800 -389.30877 -389.30877 -3.918878e-06 -9.0694053e-06 -1.0460046e-05 7.7728176e-06 -389.30877 0 753900 -389.30877 -389.30877 1.855996e-05 1.6424661e-05 9.7387526e-06 2.9516468e-05 -389.30877 0 754000 -389.30877 -389.30877 -8.6305649e-10 3.3023986e-08 -2.1152165e-08 -1.4460991e-08 -389.30877 0 754100 -389.30877 -389.30877 2.9950206e-09 -1.7743371e-09 5.8502808e-09 4.9091183e-09 -389.30877 0 754114 -389.30877 -389.30877 -2.8644351e-09 -2.0289307e-09 -7.5255147e-09 9.6114025e-10 -389.30877 0 Loop time of 0.723637 on 1 procs for 903 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308700461 -389.30877055 -389.30877055 Force two-norm initial, final = 0.126049 9.49098e-12 Force max component initial, final = 0.0978658 8.93942e-12 Final line search alpha, max atom move = 1 8.93942e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61388 | 0.61388 | 0.61388 | 0.0 | 84.83 Neigh | 0.0085917 | 0.0085917 | 0.0085917 | 0.0 | 1.19 Comm | 0.022847 | 0.022847 | 0.022847 | 0.0 | 3.16 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.03 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.13 Other | | 0.07715 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754114 -389.32111 -389.32111 -12.440503 -61.987017 -26.449789 51.115299 -389.32111 0 754200 -389.32122 -389.32122 0.48472501 0.49187101 0.34191702 0.62038698 -389.32122 0 754290 -389.32122 -389.32122 0.045709673 0.069737442 0.042790778 0.024600797 -389.32122 0 Loop time of 0.153254 on 1 procs for 176 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 = -389.321105836 -389.321223573 -389.321223573 Force two-norm initial, final = 0.109645 0.000107965 Force max component initial, final = 0.0736327 8.28463e-05 Final line search alpha, max atom move = 1 8.28463e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12132 | 0.12132 | 0.12132 | 0.0 | 79.16 Neigh | 0.011016 | 0.011016 | 0.011016 | 0.0 | 7.19 Comm | 0.0052428 | 0.0052428 | 0.0052428 | 0.0 | 3.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.12 Other | | 0.01546 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754290 -389.34207 -389.34207 72.131181 117.52399 -7.3400349 106.20959 -389.34207 0 754300 -389.34215 -389.34215 24.508182 24.933112 16.203471 32.387964 -389.34215 0 754400 -389.34219 -389.34219 1.2580096 0.88923478 1.7499122 1.1348818 -389.34219 0 754500 -389.34219 -389.34219 0.11099712 0.11675984 0.10267532 0.1135562 -389.34219 0 754600 -389.34219 -389.34219 0.0024380188 0.0027089573 0.0027887347 0.0018163643 -389.34219 0 754700 -389.34219 -389.34219 5.831807e-05 5.7414789e-05 6.1907517e-05 5.5631906e-05 -389.34219 0 754800 -389.34219 -389.34219 -1.5617141e-08 1.9769498e-08 -1.1209268e-07 4.5471754e-08 -389.34219 0 754814 -389.34219 -389.34219 2.0646222e-08 2.5250209e-08 3.5225244e-08 1.4632122e-09 -389.34219 0 Loop time of 0.427309 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342069331 -389.342185683 -389.342185683 Force two-norm initial, final = 0.191779 6.00417e-11 Force max component initial, final = 0.139602 4.18504e-11 Final line search alpha, max atom move = 1 4.18504e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35619 | 0.35619 | 0.35619 | 0.0 | 83.36 Neigh | 0.011404 | 0.011404 | 0.011404 | 0.0 | 2.67 Comm | 0.013795 | 0.013795 | 0.013795 | 0.0 | 3.23 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.05 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.14 Other | | 0.04511 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754814 -389.36835 -389.36835 114.63955 183.8346 1.1368199 158.94723 -389.36835 0 754900 -389.36853 -389.36853 -0.77593327 0.1055296 -0.4039271 -2.0294023 -389.36853 0 755000 -389.36853 -389.36853 -0.015523135 -0.0088222097 -0.011034095 -0.026713102 -389.36853 0 755100 -389.36853 -389.36853 -0.0013869022 0.020979052 -0.021685671 -0.0034540881 -389.36853 0 755200 -389.36853 -389.36853 -0.00012736839 -7.3818419e-05 -0.00010442982 -0.00020385694 -389.36853 0 755300 -389.36853 -389.36853 -2.4163068e-09 -1.5068256e-07 1.6697622e-07 -2.3542579e-08 -389.36853 0 755357 -389.36853 -389.36853 -1.356004e-07 -1.567586e-07 -1.4085756e-07 -1.0918504e-07 -389.36853 0 Loop time of 0.444068 on 1 procs for 543 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368345079 -389.368531206 -389.368531206 Force two-norm initial, final = 0.290899 2.8275e-10 Force max component initial, final = 0.218391 1.86228e-10 Final line search alpha, max atom move = 1 1.86228e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37039 | 0.37039 | 0.37039 | 0.0 | 83.41 Neigh | 0.01172 | 0.01172 | 0.01172 | 0.0 | 2.64 Comm | 0.014378 | 0.014378 | 0.014378 | 0.0 | 3.24 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.14 Other | | 0.04688 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755357 -389.39618 -389.39618 121.30814 140.72856 11.254797 211.94105 -389.39618 0 755400 -389.39645 -389.39645 -2.7462758 4.032303 -15.642407 3.3712765 -389.39645 0 755500 -389.39648 -389.39648 1.6618937 -0.48422266 2.0989874 3.3709163 -389.39648 0 755600 -389.39648 -389.39648 0.10929623 0.10363595 0.10479779 0.11945495 -389.39648 0 755700 -389.39648 -389.39648 0.4937231 0.32812499 0.6588185 0.49422582 -389.39648 0 755751 -389.39648 -389.39648 0.0041791757 -0.029648112 0.01111405 0.031071588 -389.39648 0 Loop time of 0.340029 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396179014 -389.396484803 -389.396484803 Force two-norm initial, final = 0.305401 6.24172e-05 Force max component initial, final = 0.251822 3.69166e-05 Final line search alpha, max atom move = 1 3.69166e-05 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27406 | 0.27406 | 0.27406 | 0.0 | 80.60 Neigh | 0.01872 | 0.01872 | 0.01872 | 0.0 | 5.51 Comm | 0.011489 | 0.011489 | 0.011489 | 0.0 | 3.38 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.13 Other | | 0.03524 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755751 -389.42241 -389.42241 -35.683633 1.2412245 0.34634072 -108.63846 -389.42241 0 755800 -389.42264 -389.42264 17.025493 19.559472 23.622373 7.8946355 -389.42264 0 755900 -389.42265 -389.42265 1.6678613 3.4090862 0.69527608 0.89922168 -389.42265 0 756000 -389.42266 -389.42266 1.5336673 2.0379493 1.2796564 1.2833961 -389.42266 0 756100 -389.42266 -389.42266 1.2894654 0.80790845 2.2401752 0.82031244 -389.42266 0 756200 -389.42266 -389.42266 -0.010421978 -0.071017057 0.075580809 -0.035829685 -389.42266 0 756300 -389.42266 -389.42266 -0.022353797 -0.020753971 -0.026487583 -0.019819837 -389.42266 0 756400 -389.42266 -389.42266 -4.7210181e-06 1.4423927e-06 4.0266318e-05 -5.5871765e-05 -389.42266 0 756500 -389.42266 -389.42266 -4.6839908e-07 -7.0117191e-07 2.3381079e-06 -3.0421333e-06 -389.42266 0 756600 -389.42266 -389.42266 -9.2524184e-09 -2.0459205e-08 -5.5401348e-09 -1.7579155e-09 -389.42266 0 756668 -389.42266 -389.42266 -1.9635252e-09 5.02838e-10 -8.9836154e-09 2.5902017e-09 -389.42266 0 Loop time of 0.755173 on 1 procs for 917 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422408234 -389.422662872 -389.422662872 Force two-norm initial, final = 0.136098 1.25707e-11 Force max component initial, final = 0.129106 1.06745e-11 Final line search alpha, max atom move = 1 1.06745e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62575 | 0.62575 | 0.62575 | 0.0 | 82.86 Neigh | 0.022558 | 0.022558 | 0.022558 | 0.0 | 2.99 Comm | 0.024888 | 0.024888 | 0.024888 | 0.0 | 3.30 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.13 Other | | 0.08079 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756668 -389.44213 -389.44213 -46.854747 -28.971315 -7.3421942 -104.25073 -389.44213 0 756700 -389.44228 -389.44228 5.6426656 -4.2691364 -5.3752064 26.572339 -389.44228 0 756800 -389.4423 -389.4423 -1.8198289 -3.1486871 -1.8403287 -0.47047075 -389.4423 0 756900 -389.4423 -389.4423 -0.52372509 -0.59021706 -0.51691656 -0.46404166 -389.4423 0 757000 -389.4423 -389.4423 -0.07114227 0.14664404 -0.2051906 -0.15488026 -389.4423 0 757100 -389.4423 -389.4423 -0.00091766427 -0.0024108674 0.001227703 -0.0015698285 -389.4423 0 757200 -389.4423 -389.4423 -4.4476635e-06 -0.00016647838 0.00012099832 3.2137072e-05 -389.4423 0 757300 -389.4423 -389.4423 -5.3066811e-06 -1.0355177e-05 4.1291131e-06 -9.6939794e-06 -389.4423 0 757400 -389.4423 -389.4423 1.257801e-07 3.1780071e-07 -1.3623604e-07 1.9577564e-07 -389.4423 0 757490 -389.4423 -389.4423 9.3509952e-09 1.5616758e-10 2.2673844e-08 5.2229737e-09 -389.4423 0 Loop time of 0.674666 on 1 procs for 822 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442130526 -389.442303134 -389.442303134 Force two-norm initial, final = 0.132847 3.25334e-11 Force max component initial, final = 0.12388 2.6939e-11 Final line search alpha, max atom move = 1 2.6939e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55835 | 0.55835 | 0.55835 | 0.0 | 82.76 Neigh | 0.020433 | 0.020433 | 0.020433 | 0.0 | 3.03 Comm | 0.022298 | 0.022298 | 0.022298 | 0.0 | 3.31 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.13 Other | | 0.07256 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757490 -389.44913 -389.44913 -0.65437571 -4.8609987 -14.115022 17.012894 -389.44913 0 757500 -389.44914 -389.44914 0.51197143 0.50848479 0.48468716 0.54274234 -389.44914 0 757600 -389.44914 -389.44914 -0.0058657927 0.046121223 -0.10042221 0.036703613 -389.44914 0 757700 -389.44914 -389.44914 -0.00022921761 0.0014257659 0.0059780456 -0.0080914643 -389.44914 0 757800 -389.44914 -389.44914 -2.4232621e-05 -0.00066166538 0.0008055192 -0.00021655168 -389.44914 0 757900 -389.44914 -389.44914 -8.7995129e-06 -9.2014158e-06 -8.9774491e-06 -8.2196739e-06 -389.44914 0 758000 -389.44914 -389.44914 -5.4462192e-09 -7.4242365e-08 -1.1617013e-07 1.7407383e-07 -389.44914 0 758049 -389.44914 -389.44914 1.150782e-08 1.1137523e-08 1.573907e-08 7.6468674e-09 -389.44914 0 Loop time of 0.447876 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 = -389.449130553 -389.449139755 -389.449139755 Force two-norm initial, final = 0.029253 2.55544e-11 Force max component initial, final = 0.0202141 1.8701e-11 Final line search alpha, max atom move = 1 1.8701e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38139 | 0.38139 | 0.38139 | 0.0 | 85.16 Neigh | 0.001862 | 0.001862 | 0.001862 | 0.0 | 0.42 Comm | 0.014405 | 0.014405 | 0.014405 | 0.0 | 3.22 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.13 Other | | 0.04952 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 758049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758049 -389.43894 -389.43894 -138.83568 -112.64874 -50.043914 -253.8144 -389.43894 0 758100 -389.43932 -389.43932 3.8771879 10.21826 -0.68841241 2.1017165 -389.43932 0 758200 -389.43938 -389.43938 0.041747986 0.054935356 0.032885994 0.037422608 -389.43938 0 758300 -389.43938 -389.43938 0.12884547 0.17436405 0.15449541 0.057676943 -389.43938 0 758400 -389.43938 -389.43938 0.19550253 0.1276905 0.12026035 0.33855673 -389.43938 0 758500 -389.43938 -389.43938 0.50401396 0.35949707 0.59670939 0.55583543 -389.43938 0 758600 -389.43938 -389.43938 0.014853344 -0.020139055 0.012783214 0.051915872 -389.43938 0 758700 -389.43938 -389.43938 0.014305138 0.03194015 -0.043213103 0.054188367 -389.43938 0 758800 -389.43938 -389.43938 0.00034219306 -0.010161582 0.008432518 0.0027556429 -389.43938 0 758900 -389.43938 -389.43938 -0.0020747765 -0.0018977667 -0.0022248803 -0.0021016826 -389.43938 0 759000 -389.43938 -389.43938 6.7573373e-07 -1.2915489e-05 1.6994035e-05 -2.0513448e-06 -389.43938 0 759100 -389.43938 -389.43938 2.3469813e-05 3.1912403e-05 1.9028982e-05 1.9468055e-05 -389.43938 0 759178 -389.43938 -389.43938 -5.8371183e-09 -8.9486791e-10 3.3243185e-08 -4.9859672e-08 -389.43938 0 Loop time of 0.934565 on 1 procs for 1129 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438935869 -389.439382348 -389.439382348 Force two-norm initial, final = 0.336753 2.03422e-10 Force max component initial, final = 0.301574 5.92455e-11 Final line search alpha, max atom move = 1 5.92455e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77838 | 0.77838 | 0.77838 | 0.0 | 83.29 Neigh | 0.024021 | 0.024021 | 0.024021 | 0.0 | 2.57 Comm | 0.030568 | 0.030568 | 0.030568 | 0.0 | 3.27 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.03 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.13 Other | | 0.1001 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759178 -389.40539 -389.40539 -113.06485 -137.45901 -51.379077 -150.35645 -389.40539 0 759200 -389.40555 -389.40555 6.1899581 6.33409 6.5622087 5.6735758 -389.40555 0 759300 -389.40558 -389.40558 0.06608344 1.4278411 -0.50332238 -0.72626839 -389.40558 0 759400 -389.40558 -389.40558 0.059162453 0.065720241 0.0088303438 0.10293677 -389.40558 0 759500 -389.40558 -389.40558 0.069141011 0.1631954 0.068318592 -0.024090962 -389.40558 0 759600 -389.40558 -389.40558 0.020038809 0.021319694 0.020304196 0.018492538 -389.40558 0 759700 -389.40558 -389.40558 0.00013601583 4.8832287e-05 -0.00010511412 0.00046432933 -389.40558 0 759800 -389.40558 -389.40558 -0.00029779338 -2.4607882e-05 0.00023871252 -0.0011074848 -389.40558 0 759900 -389.40558 -389.40558 2.4071751e-05 3.2079808e-05 2.0668063e-05 1.9467383e-05 -389.40558 0 760000 -389.40558 -389.40558 -4.3822507e-07 -6.530788e-07 2.3594351e-07 -8.9753992e-07 -389.40558 0 760100 -389.40558 -389.40558 -3.4714468e-08 -4.3297175e-08 -3.7176241e-08 -2.3669989e-08 -389.40558 0 760200 -389.40558 -389.40558 -8.9086319e-09 -9.8061385e-09 -8.6184283e-09 -8.301329e-09 -389.40558 0 760216 -389.40558 -389.40558 -1.9864915e-08 -1.9774464e-08 -2.2785888e-08 -1.7034394e-08 -389.40558 0 Loop time of 0.818444 on 1 procs for 1038 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405390386 -389.405575446 -389.405575446 Force two-norm initial, final = 0.253192 4.18891e-11 Force max component initial, final = 0.178607 2.70618e-11 Final line search alpha, max atom move = 1 2.70618e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68973 | 0.68973 | 0.68973 | 0.0 | 84.27 Neigh | 0.013883 | 0.013883 | 0.013883 | 0.0 | 1.70 Comm | 0.026177 | 0.026177 | 0.026177 | 0.0 | 3.20 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.03 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.13 Other | | 0.08732 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760216 -389.34047 -389.34047 67.183984 -16.498095 -16.491313 234.54136 -389.34047 0 760300 -389.34205 -389.34205 -7.0288111 4.133721 -22.513794 -2.7063605 -389.34205 0 760400 -389.34206 -389.34206 0.002176824 -0.016653433 -0.0039505396 0.027134445 -389.34206 0 760500 -389.34206 -389.34206 0.0067347769 0.0080697753 0.0028596581 0.0092748972 -389.34206 0 760600 -389.34206 -389.34206 0.00032174162 0.0026886028 0.0024659482 -0.0041893262 -389.34206 0 760615 -389.34206 -389.34206 -1.894256e-05 0.00026088105 -2.7444693e-05 -0.00029026404 -389.34206 0 Loop time of 0.342255 on 1 procs for 399 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34046721 -389.342057657 -389.342057657 Force two-norm initial, final = 0.319575 1.94315e-06 Force max component initial, final = 0.278567 4.39164e-07 Final line search alpha, max atom move = 1 4.39164e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27516 | 0.27516 | 0.27516 | 0.0 | 80.40 Neigh | 0.019303 | 0.019303 | 0.019303 | 0.0 | 5.64 Comm | 0.011612 | 0.011612 | 0.011612 | 0.0 | 3.39 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.13 Other | | 0.03564 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760615 -389.24932 -389.24932 218.00334 101.61311 30.474757 521.92215 -389.24932 0 760700 -389.25371 -389.25371 -13.820572 -18.734464 -9.5126785 -13.214573 -389.25371 0 760800 -389.25373 -389.25373 2.735977 1.1932787 4.1199538 2.8946986 -389.25373 0 760900 -389.25373 -389.25373 0.31682713 0.045105353 0.46384205 0.44153397 -389.25373 0 761000 -389.25373 -389.25373 0.0030071113 0.010218221 -0.036288501 0.035091613 -389.25373 0 761100 -389.25373 -389.25373 -0.00085478349 -0.0026642668 -0.0012483442 0.0013482605 -389.25373 0 761156 -389.25373 -389.25373 0.00075492164 -0.0025135617 0.0048212781 -4.295147e-05 -389.25373 0 Loop time of 0.478733 on 1 procs for 541 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249324404 -389.25373392 -389.25373392 Force two-norm initial, final = 0.679011 6.55324e-06 Force max component initial, final = 0.619955 5.72838e-06 Final line search alpha, max atom move = 1 5.72838e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37515 | 0.37515 | 0.37515 | 0.0 | 78.36 Neigh | 0.037299 | 0.037299 | 0.037299 | 0.0 | 7.79 Comm | 0.01682 | 0.01682 | 0.01682 | 0.0 | 3.51 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.13 Other | | 0.04874 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761156 -389.14334 -389.14334 354.42293 218.80969 95.907877 748.55124 -389.14334 0 761200 -389.15062 -389.15062 -3.8112595 3.1604247 -3.4970307 -11.097172 -389.15062 0 761300 -389.15091 -389.15091 -0.60444065 -0.21603719 -1.2607111 -0.33657368 -389.15091 0 761400 -389.15092 -389.15092 -0.67153859 1.1827017 -2.6290341 -0.56828336 -389.15092 0 761500 -389.15092 -389.15092 -0.31097353 -0.399178 -0.3502783 -0.1834643 -389.15092 0 761600 -389.15092 -389.15092 0.15317064 0.10213038 0.15249707 0.20488447 -389.15092 0 761700 -389.15092 -389.15092 0.066289241 0.035131403 0.1525913 0.011145021 -389.15092 0 761800 -389.15092 -389.15092 0.029106174 -0.0090060874 0.042297798 0.05402681 -389.15092 0 761900 -389.15092 -389.15092 0.025148249 0.038575923 0.012732194 0.02413663 -389.15092 0 761921 -389.15092 -389.15092 0.015088533 0.019061645 0.013683031 0.012520923 -389.15092 0 Loop time of 0.663779 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 = -389.14333648 -389.150920647 -389.150920647 Force two-norm initial, final = 0.985273 3.5102e-05 Force max component initial, final = 0.889429 2.26644e-05 Final line search alpha, max atom move = 1 2.26644e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53148 | 0.53148 | 0.53148 | 0.0 | 80.07 Neigh | 0.039457 | 0.039457 | 0.039457 | 0.0 | 5.94 Comm | 0.022881 | 0.022881 | 0.022881 | 0.0 | 3.45 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.03 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.14 Other | | 0.06885 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761921 -389.0308 -389.0308 345.1548 143.45049 68.816838 823.19707 -389.0308 0 762000 -389.03968 -389.03968 16.249019 10.009364 2.8168398 35.920853 -389.03968 0 762100 -389.0398 -389.0398 -0.67248728 -0.084455465 -0.83355323 -1.0994531 -389.0398 0 762200 -389.0398 -389.0398 0.33653419 0.081098638 0.78798586 0.14051808 -389.0398 0 762300 -389.0398 -389.0398 -0.00088961852 -0.00097170034 -0.00082213367 -0.00087502156 -389.0398 0 762392 -389.0398 -389.0398 0.0010347379 0.0021783027 -4.0147394e-05 0.00096605843 -389.0398 0 Loop time of 0.434701 on 1 procs for 471 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030804135 -389.039804775 -389.039804775 Force two-norm initial, final = 1.04893 7.13585e-06 Force max component initial, final = 0.978623 2.59186e-06 Final line search alpha, max atom move = 1 2.59186e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3336 | 0.3336 | 0.3336 | 0.0 | 76.74 Neigh | 0.040197 | 0.040197 | 0.040197 | 0.0 | 9.25 Comm | 0.015779 | 0.015779 | 0.015779 | 0.0 | 3.63 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.12 Other | | 0.04451 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 95 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762392 -388.91842 -388.91842 440.49826 277.513 147.02923 896.95257 -388.91842 0 762400 -388.92547 -388.92547 -52.722139 -219.96408 -313.65157 375.44924 -388.92547 0 762500 -388.92831 -388.92831 16.69685 18.938943 25.162632 5.9889767 -388.92831 0 762600 -388.92833 -388.92833 -1.4759848 -4.728556 1.7020538 -1.4014522 -388.92833 0 762700 -388.92833 -388.92833 2.0060658 4.9088247 0.72908228 0.38029037 -388.92833 0 762800 -388.92833 -388.92833 -0.0032086912 -0.0056459486 0.0054269823 -0.0094071072 -388.92833 0 762875 -388.92833 -388.92833 0.0002310367 0.00021511984 0.00026552113 0.00021246914 -388.92833 0 Loop time of 0.420878 on 1 procs for 483 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.918422637 -388.92833315 -388.92833315 Force two-norm initial, final = 1.18237 1.46459e-06 Force max component initial, final = 1.06695 3.33821e-07 Final line search alpha, max atom move = 1 3.33821e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32336 | 0.32336 | 0.32336 | 0.0 | 76.83 Neigh | 0.040258 | 0.040258 | 0.040258 | 0.0 | 9.57 Comm | 0.015023 | 0.015023 | 0.015023 | 0.0 | 3.57 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.12 Other | | 0.04161 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762875 -388.81482 -388.81482 512.06693 401.23221 215.07979 919.8888 -388.81482 0 762900 -388.82548 -388.82548 -171.16483 -122.79721 -294.40119 -96.296079 -388.82548 0 763000 -388.82654 -388.82654 2.6490994 4.3391504 5.3850201 -1.7768722 -388.82654 0 763100 -388.82657 -388.82657 0.55553653 0.48970851 0.61363572 0.56326538 -388.82657 0 763200 -388.82657 -388.82657 0.05884346 0.15587149 -0.070117812 0.090776706 -388.82657 0 763300 -388.82657 -388.82657 0.013340268 0.028028349 0.003907379 0.0080850769 -388.82657 0 763400 -388.82657 -388.82657 0.011628861 0.0076159037 0.0144708 0.012799879 -388.82657 0 763500 -388.82657 -388.82657 0.013266614 -0.0063412867 0.033141181 0.012999949 -388.82657 0 763600 -388.82657 -388.82657 -0.0003485003 -0.00071777971 0.00013485489 -0.00046257609 -388.82657 0 763630 -388.82657 -388.82657 -0.0066504204 -0.0064900635 -0.0086954895 -0.0047657082 -388.82657 0 Loop time of 0.616611 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.814818064 -388.826567233 -388.826567233 Force two-norm initial, final = 1.27133 1.41316e-05 Force max component initial, final = 1.09495 1.0358e-05 Final line search alpha, max atom move = 1 1.0358e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49671 | 0.49671 | 0.49671 | 0.0 | 80.55 Neigh | 0.034465 | 0.034465 | 0.034465 | 0.0 | 5.59 Comm | 0.021128 | 0.021128 | 0.021128 | 0.0 | 3.43 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.13 Other | | 0.06335 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763630 -388.80815 -388.80815 9.3555551 -33.4309 -13.492074 74.989639 -388.80815 0 763700 -388.80832 -388.80832 1.0671323 1.189961 0.6260927 1.3853433 -388.80832 0 763800 -388.80832 -388.80832 -0.42679482 -0.55612572 -0.37311243 -0.35114629 -388.80832 0 763900 -388.80832 -388.80832 0.27708436 0.39836523 0.20613334 0.22675451 -388.80832 0 763991 -388.80832 -388.80832 0.0092986061 0.019651122 0.031087232 -0.022842535 -388.80832 0 Loop time of 0.307605 on 1 procs for 361 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.808153708 -388.808321071 -388.808321071 Force two-norm initial, final = 0.107357 8.97147e-05 Force max component initial, final = 0.0893387 3.70373e-05 Final line search alpha, max atom move = 1 3.70373e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25178 | 0.25178 | 0.25178 | 0.0 | 81.85 Neigh | 0.012025 | 0.012025 | 0.012025 | 0.0 | 3.91 Comm | 0.010498 | 0.010498 | 0.010498 | 0.0 | 3.41 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.12 Other | | 0.03286 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763991 -388.70891 -388.70891 463.62352 346.52655 182.94254 861.40147 -388.70891 0 764000 -388.71655 -388.71655 -30.121326 -21.06065 469.19801 -538.50134 -388.71655 0 764100 -388.7212 -388.7212 5.9670177 2.2851556 11.122553 4.4933444 -388.7212 0 764200 -388.72131 -388.72131 -0.86735156 0.80955497 -3.1123488 -0.29926085 -388.72131 0 764300 -388.72131 -388.72131 1.4160754 1.583095 1.2018378 1.4632934 -388.72131 0 764400 -388.72131 -388.72131 -0.29154503 -0.87157801 -0.33124091 0.32818382 -388.72131 0 764500 -388.72131 -388.72131 0.1132424 0.1917921 0.069739132 0.078195972 -388.72131 0 764600 -388.72131 -388.72131 0.033797749 -0.065772013 0.1468931 0.020272163 -388.72131 0 764700 -388.72131 -388.72131 0.0093045579 -0.010713818 0.025331856 0.013295636 -388.72131 0 764800 -388.72131 -388.72131 0.03075437 0.026271843 0.034288773 0.031702492 -388.72131 0 764892 -388.72131 -388.72131 -2.7933583e-06 2.4611684e-05 9.2628218e-06 -4.2254581e-05 -388.72131 0 Loop time of 0.767096 on 1 procs for 901 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.708910192 -388.721314286 -388.721314286 Force two-norm initial, final = 1.17117 4.37238e-07 Force max component initial, final = 1.02628 1.07775e-07 Final line search alpha, max atom move = 1 1.07775e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63095 | 0.63095 | 0.63095 | 0.0 | 82.25 Neigh | 0.027009 | 0.027009 | 0.027009 | 0.0 | 3.52 Comm | 0.025733 | 0.025733 | 0.025733 | 0.0 | 3.35 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.13 Other | | 0.08221 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764892 -388.64551 -388.64551 419.93691 377.48025 176.19738 706.1331 -388.64551 0 764900 -388.65212 -388.65212 -535.79491 -606.25009 -354.43557 -646.69908 -388.65212 0 765000 -388.65933 -388.65933 4.6011543 6.3562168 1.9919798 5.4552662 -388.65933 0 765100 -388.65943 -388.65943 2.8588075 2.3578163 3.1148661 3.1037402 -388.65943 0 765200 -388.65944 -388.65944 0.024148917 1.4320526 1.360602 -2.7202079 -388.65944 0 765300 -388.65944 -388.65944 0.1412671 -0.0049303201 0.24627851 0.18245312 -388.65944 0 765400 -388.65944 -388.65944 -0.050857013 -0.087363735 0.0021362897 -0.067343594 -388.65944 0 765500 -388.65944 -388.65944 -0.014358755 -0.07923541 0.015335366 0.02082378 -388.65944 0 765600 -388.65944 -388.65944 -0.024340665 -0.045237792 0.0098403745 -0.037624578 -388.65944 0 765647 -388.65944 -388.65944 9.3299351e-05 -5.5420161e-06 -6.2195363e-05 0.00034763543 -388.65944 0 Loop time of 0.640143 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645511428 -388.659436945 -388.659436945 Force two-norm initial, final = 1.01369 3.87154e-06 Force max component initial, final = 0.842156 9.13373e-07 Final line search alpha, max atom move = 1 9.13373e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50454 | 0.50454 | 0.50454 | 0.0 | 78.82 Neigh | 0.047453 | 0.047453 | 0.047453 | 0.0 | 7.41 Comm | 0.022454 | 0.022454 | 0.022454 | 0.0 | 3.51 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.13 Other | | 0.06475 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765647 -388.61238 -388.61238 273.92424 322.78675 84.309498 414.67647 -388.61238 0 765700 -388.62163 -388.62163 -30.295187 -23.968925 -31.504355 -35.41228 -388.62163 0 765800 -388.6227 -388.6227 -1.1370122 -0.36764125 -0.97309783 -2.0702975 -388.6227 0 765900 -388.62274 -388.62274 -0.1842668 -6.0907525 0.08054041 5.4574116 -388.62274 0 766000 -388.62275 -388.62275 0.00072581476 -0.0040938988 0.0049450134 0.0013263296 -388.62275 0 766100 -388.62275 -388.62275 -0.0011031183 -0.00099009003 -0.00089639261 -0.0014228722 -388.62275 0 766200 -388.62275 -388.62275 9.0279975e-06 6.4553109e-05 6.6742753e-05 -0.00010421187 -388.62275 0 766300 -388.62275 -388.62275 2.5287954e-06 3.2265723e-06 3.0352863e-06 1.3245275e-06 -388.62275 0 766389 -388.62275 -388.62275 -3.6107126e-07 -3.3100092e-07 -5.1882045e-07 -2.333924e-07 -388.62275 0 Loop time of 0.624271 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612379172 -388.62274519 -388.62274519 Force two-norm initial, final = 0.664436 8.08085e-10 Force max component initial, final = 0.49526 6.20573e-10 Final line search alpha, max atom move = 1 6.20573e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49087 | 0.49087 | 0.49087 | 0.0 | 78.63 Neigh | 0.047752 | 0.047752 | 0.047752 | 0.0 | 7.65 Comm | 0.021882 | 0.021882 | 0.021882 | 0.0 | 3.51 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.13 Other | | 0.06284 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 123 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766389 -388.59751 -388.59751 339.59185 395.02517 106.89594 516.85446 -388.59751 0 766400 -388.60287 -388.60287 -66.910499 -73.196769 -28.020796 -99.513931 -388.60287 0 766500 -388.6138 -388.6138 2.9988249 33.960581 29.818223 -54.78233 -388.6138 0 766600 -388.61566 -388.61566 8.2766586 13.011517 7.5478158 4.2706431 -388.61566 0 766700 -388.61574 -388.61574 1.485808 1.5389202 1.2246024 1.6939015 -388.61574 0 766800 -388.61575 -388.61575 1.9382665 2.7973513 0.57054739 2.4469007 -388.61575 0 766900 -388.61575 -388.61575 -0.095009723 0.52196611 -1.0464785 0.23948318 -388.61575 0 767000 -388.61575 -388.61575 -0.10597509 -0.020522903 0.17813779 -0.47554017 -388.61575 0 767100 -388.61575 -388.61575 0.30687334 -0.80047592 0.90940813 0.81168779 -388.61575 0 767200 -388.61575 -388.61575 0.050428896 0.075688014 0.03300689 0.042591783 -388.61575 0 767300 -388.61575 -388.61575 0.022390246 0.0040438836 0.035120544 0.028006309 -388.61575 0 767400 -388.61575 -388.61575 0.050702169 0.020712902 0.076201279 0.055192326 -388.61575 0 767436 -388.61575 -388.61575 0.014271542 0.014479328 0.014176362 0.014158935 -388.61575 0 Loop time of 0.925499 on 1 procs for 1047 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597514354 -388.615748308 -388.615748308 Force two-norm initial, final = 0.80774 3.75334e-05 Force max component initial, final = 0.618061 1.73574e-05 Final line search alpha, max atom move = 1 1.73574e-05 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71776 | 0.71776 | 0.71776 | 0.0 | 77.55 Neigh | 0.080078 | 0.080078 | 0.080078 | 0.0 | 8.65 Comm | 0.032984 | 0.032984 | 0.032984 | 0.0 | 3.56 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.13 Other | | 0.09328 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 200 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767436 -388.63232 -388.63232 324.98154 373.85769 175.41834 425.66861 -388.63232 0 767500 -388.63628 -388.63628 9.202327 15.392538 -0.72158122 12.936025 -388.63628 0 767600 -388.63647 -388.63647 -2.027423 -8.1101305 -9.0758251 11.103687 -388.63647 0 767700 -388.63648 -388.63648 -0.61927616 -0.76645673 -0.99525823 -0.096113504 -388.63648 0 767800 -388.63648 -388.63648 -0.078841618 -0.73792569 0.81297368 -0.31157285 -388.63648 0 767900 -388.63648 -388.63648 0.20805822 0.22685316 0.27674362 0.12057787 -388.63648 0 768000 -388.63648 -388.63648 0.0059508949 -0.022539347 0.014983659 0.025408372 -388.63648 0 768100 -388.63648 -388.63648 -0.013145594 0.0018617439 -0.025236095 -0.016062432 -388.63648 0 768200 -388.63648 -388.63648 -0.023863168 -0.027663633 -0.024713739 -0.019212133 -388.63648 0 768300 -388.63648 -388.63648 -2.8010916e-05 -2.1571427e-05 -7.8345179e-05 1.5883859e-05 -388.63648 0 768400 -388.63648 -388.63648 6.804615e-08 -2.2107805e-07 2.6113849e-07 1.6407801e-07 -388.63648 0 768432 -388.63648 -388.63648 1.0925875e-07 1.2481624e-07 1.3733463e-07 6.5625396e-08 -388.63648 0 Loop time of 0.845729 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.632320049 -388.636484889 -388.636484889 Force two-norm initial, final = 0.721251 1.05764e-09 Force max component initial, final = 0.510406 2.05141e-10 Final line search alpha, max atom move = 1 2.05141e-10 Iterations, force evaluations = 996 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67768 | 0.67768 | 0.67768 | 0.0 | 80.13 Neigh | 0.049372 | 0.049372 | 0.049372 | 0.0 | 5.84 Comm | 0.02905 | 0.02905 | 0.02905 | 0.0 | 3.43 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.13 Other | | 0.0883 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768432 -388.65164 -388.65164 133.47527 157.59722 42.847837 199.98075 -388.65164 0 768500 -388.65239 -388.65239 -1.6683665 2.172607 -0.19299417 -6.9847124 -388.65239 0 768600 -388.65242 -388.65242 -2.4344705 -3.8348612 2.254152 -5.7227024 -388.65242 0 768700 -388.65242 -388.65242 -0.029474553 -0.58747451 0.083018772 0.41603208 -388.65242 0 768800 -388.65242 -388.65242 0.0074623434 0.005127076 0.0066449354 0.010615019 -388.65242 0 768900 -388.65242 -388.65242 -1.0994973e-05 -1.4535543e-05 -2.0870043e-05 2.4206678e-06 -388.65242 0 768973 -388.65242 -388.65242 -2.0600389e-05 -3.8520377e-05 -2.6502735e-05 3.221943e-06 -388.65242 0 Loop time of 0.461835 on 1 procs for 541 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 = -388.651637094 -388.652417114 -388.652417114 Force two-norm initial, final = 0.314618 5.71419e-08 Force max component initial, final = 0.239994 4.62378e-08 Final line search alpha, max atom move = 1 4.62378e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36291 | 0.36291 | 0.36291 | 0.0 | 78.58 Neigh | 0.034134 | 0.034134 | 0.034134 | 0.0 | 7.39 Comm | 0.016313 | 0.016313 | 0.016313 | 0.0 | 3.53 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.12 Other | | 0.04778 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768973 -388.65847 -388.65847 52.007928 62.249647 17.134015 76.640123 -388.65847 0 769000 -388.65856 -388.65856 -14.472307 -16.562981 -18.501842 -8.3520993 -388.65856 0 769100 -388.65858 -388.65858 1.6402362 1.3069154 0.85529604 2.7584971 -388.65858 0 769200 -388.65858 -388.65858 0.46633102 0.78021502 0.082729924 0.53604813 -388.65858 0 769300 -388.65858 -388.65858 1.0157545 1.6950197 1.1706311 0.18161261 -388.65858 0 769400 -388.65858 -388.65858 0.25426395 0.27080668 0.23725976 0.25472541 -388.65858 0 769500 -388.65858 -388.65858 4.10065e-06 -0.0003662477 0.00060060583 -0.00022205618 -388.65858 0 769600 -388.65858 -388.65858 -3.5434789e-05 1.888828e-05 0.00012233509 -0.00024752774 -388.65858 0 769700 -388.65858 -388.65858 1.9980927e-06 -4.9729944e-05 5.147433e-05 4.2498923e-06 -388.65858 0 769790 -388.65858 -388.65858 -1.073471e-08 -1.1037683e-08 -9.2227834e-09 -1.1943665e-08 -388.65858 0 Loop time of 0.672073 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.658474608 -388.658581382 -388.658581382 Force two-norm initial, final = 0.12206 3.07348e-11 Force max component initial, final = 0.0920061 1.43388e-11 Final line search alpha, max atom move = 1 1.43388e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56081 | 0.56081 | 0.56081 | 0.0 | 83.44 Neigh | 0.014184 | 0.014184 | 0.014184 | 0.0 | 2.11 Comm | 0.022282 | 0.022282 | 0.022282 | 0.0 | 3.32 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.14 Other | | 0.07372 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769790 -388.65312 -388.65312 -43.867974 -53.115891 -14.298654 -64.189379 -388.65312 0 769800 -388.65317 -388.65317 -0.44526494 16.807906 -12.682608 -5.4610937 -388.65317 0 769900 -388.6532 -388.6532 -0.14808626 0.021884889 -0.40067512 -0.065468539 -388.6532 0 770000 -388.6532 -388.6532 0.20212165 0.11948479 0.30491434 0.18196584 -388.6532 0 770100 -388.6532 -388.6532 0.083941683 0.15500105 0.015006262 0.081817742 -388.6532 0 770200 -388.6532 -388.6532 -0.01737515 -0.0010223789 -0.024483688 -0.026619383 -388.6532 0 770300 -388.6532 -388.6532 -6.4254754e-05 6.1069464e-06 -0.00042075492 0.00022188371 -388.6532 0 770400 -388.6532 -388.6532 0.00030602726 0.00036122041 0.00028089773 0.00027596365 -388.6532 0 770500 -388.6532 -388.6532 -2.2329529e-06 5.3335594e-07 -6.7957533e-06 -4.3646131e-07 -388.6532 0 770549 -388.6532 -388.6532 -1.0211769e-07 9.0418311e-08 -1.8513119e-07 -2.1164021e-07 -388.6532 0 Loop time of 0.632336 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65311875 -388.653196682 -388.653196682 Force two-norm initial, final = 0.102942 8.77651e-10 Force max component initial, final = 0.0770686 2.54097e-10 Final line search alpha, max atom move = 1 2.54097e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52723 | 0.52723 | 0.52723 | 0.0 | 83.38 Neigh | 0.013634 | 0.013634 | 0.013634 | 0.0 | 2.16 Comm | 0.020881 | 0.020881 | 0.020881 | 0.0 | 3.30 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.13 Other | | 0.06961 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770549 -388.63718 -388.63718 -122.15935 -147.78542 -38.613531 -180.07911 -388.63718 0 770600 -388.63779 -388.63779 -71.190764 -75.687138 -30.994722 -106.89043 -388.63779 0 770700 -388.63785 -388.63785 -0.78729439 -0.98575504 -0.73051667 -0.64561146 -388.63785 0 770800 -388.63785 -388.63785 0.11178954 -0.30313644 0.087266833 0.55123822 -388.63785 0 770900 -388.63785 -388.63785 -0.14962807 -0.22242961 0.074602556 -0.30105716 -388.63785 0 771000 -388.63785 -388.63785 0.083877842 -0.088671197 0.17777159 0.16253313 -388.63785 0 771100 -388.63785 -388.63785 0.0039468892 0.020581043 0.0019668296 -0.010707206 -388.63785 0 771200 -388.63785 -388.63785 0.0047596649 0.0024315445 0.011137606 0.00070984366 -388.63785 0 771300 -388.63785 -388.63785 2.947953e-05 2.9909196e-05 2.2416542e-05 3.6112853e-05 -388.63785 0 771400 -388.63785 -388.63785 3.2108946e-07 3.0738409e-07 3.2253259e-07 3.3335169e-07 -388.63785 0 771464 -388.63785 -388.63785 -4.9794366e-09 -5.1850553e-09 -6.6410411e-09 -3.1122133e-09 -388.63785 0 Loop time of 0.758542 on 1 procs for 915 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.637181861 -388.637845712 -388.637845712 Force two-norm initial, final = 0.287586 1.62474e-11 Force max component initial, final = 0.216187 7.96974e-12 Final line search alpha, max atom move = 1 7.96974e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63021 | 0.63021 | 0.63021 | 0.0 | 83.08 Neigh | 0.020725 | 0.020725 | 0.020725 | 0.0 | 2.73 Comm | 0.025035 | 0.025035 | 0.025035 | 0.0 | 3.30 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.14 Other | | 0.08135 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771464 -388.61426 -388.61426 -223.86862 -240.69042 -115.1176 -315.79784 -388.61426 0 771500 -388.61655 -388.61655 45.039076 73.159536 58.72098 3.2367134 -388.61655 0 771600 -388.61696 -388.61696 0.54947474 2.5262593 -0.47572617 -0.40210886 -388.61696 0 771700 -388.61697 -388.61697 -1.0644956 -1.4558094 -1.5726192 -0.16505817 -388.61697 0 771800 -388.61698 -388.61698 0.14351058 -2.3470468 1.2000309 1.5775476 -388.61698 0 771900 -388.61698 -388.61698 -0.1609206 0.31114942 -0.60716026 -0.18675096 -388.61698 0 772000 -388.61698 -388.61698 -0.035228036 0.0023285767 -0.06764216 -0.040370526 -388.61698 0 772100 -388.61698 -388.61698 -0.011903656 -0.0071371951 -0.018763832 -0.0098099399 -388.61698 0 772200 -388.61698 -388.61698 0.0005258156 0.0010365466 0.0012623815 -0.00072148135 -388.61698 0 772290 -388.61698 -388.61698 -4.5015377e-07 -3.3600364e-05 3.457242e-05 -2.3225176e-06 -388.61698 0 Loop time of 0.696313 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614257404 -388.616981017 -388.616981017 Force two-norm initial, final = 0.503619 6.55171e-08 Force max component initial, final = 0.378996 4.14591e-08 Final line search alpha, max atom move = 1 4.14591e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55534 | 0.55534 | 0.55534 | 0.0 | 79.75 Neigh | 0.044636 | 0.044636 | 0.044636 | 0.0 | 6.41 Comm | 0.023932 | 0.023932 | 0.023932 | 0.0 | 3.44 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.14 Other | | 0.07126 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772290 -388.59942 -388.59942 -426.41237 -546.20616 -169.08982 -563.94114 -388.59942 0 772300 -388.60591 -388.60591 -192.98324 -188.29495 -218.00208 -172.6527 -388.60591 0 772400 -388.61921 -388.61921 26.768104 10.368112 26.848482 43.087718 -388.61921 0 772500 -388.62043 -388.62043 -1.850413 9.9661036 -8.5588379 -6.9585047 -388.62043 0 772600 -388.62054 -388.62054 -0.42925809 -1.5120392 -1.2839432 1.5082081 -388.62054 0 772700 -388.62055 -388.62055 0.30218636 0.31447181 0.33776068 0.25432658 -388.62055 0 772800 -388.62055 -388.62055 -0.3299364 -0.43797315 -0.36252534 -0.18931072 -388.62055 0 772900 -388.62055 -388.62055 -0.058923401 -0.00031811914 -0.10319442 -0.073257662 -388.62055 0 773000 -388.62055 -388.62055 -0.13012983 -0.13598526 -0.13649262 -0.11791161 -388.62055 0 773100 -388.62055 -388.62055 0.0010077518 0.0097553169 -0.003652269 -0.0030797924 -388.62055 0 773200 -388.62055 -388.62055 4.1470323e-06 -0.00012928749 5.7660823e-05 8.4067765e-05 -388.62055 0 773300 -388.62055 -388.62055 4.2822941e-06 1.0488368e-05 2.4192294e-06 -6.0715233e-08 -388.62055 0 773400 -388.62055 -388.62055 -1.3947045e-07 -1.4714784e-07 -1.0242489e-07 -1.6883862e-07 -388.62055 0 773462 -388.62055 -388.62055 -3.4525679e-09 -5.063068e-09 -1.533134e-09 -3.7615016e-09 -388.62055 0 Loop time of 1.03857 on 1 procs for 1172 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599421129 -388.620552254 -388.620552254 Force two-norm initial, final = 0.975426 1.59711e-11 Force max component initial, final = 0.67627 6.05512e-12 Final line search alpha, max atom move = 1 6.05512e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81792 | 0.81792 | 0.81792 | 0.0 | 78.75 Neigh | 0.076388 | 0.076388 | 0.076388 | 0.0 | 7.36 Comm | 0.036259 | 0.036259 | 0.036259 | 0.0 | 3.49 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.13 Other | | 0.1064 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 184 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773462 -388.64542 -388.64542 -380.64221 -352.25569 -116.52195 -673.14899 -388.64542 0 773500 -388.65616 -388.65616 -148.86345 -156.55136 -167.94277 -122.09621 -388.65616 0 773600 -388.6581 -388.6581 16.027643 25.579632 2.9957462 19.507551 -388.6581 0 773700 -388.65816 -388.65816 -1.2437025 -2.7139892 -2.4209608 1.4038424 -388.65816 0 773800 -388.65816 -388.65816 -1.2561735 -1.6431731 -0.6772882 -1.4480592 -388.65816 0 773900 -388.65816 -388.65816 0.022789482 0.059714188 -0.099443337 0.10809759 -388.65816 0 774000 -388.65816 -388.65816 0.01364412 0.013858768 0.016241419 0.010832173 -388.65816 0 774100 -388.65816 -388.65816 9.0356089e-05 0.00012798429 0.0014952507 -0.0013521668 -388.65816 0 774154 -388.65816 -388.65816 -0.00016763071 -0.00016672701 -0.00020371851 -0.00013244662 -388.65816 0 Loop time of 0.628326 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645419904 -388.658163857 -388.658163857 Force two-norm initial, final = 0.939711 3.52775e-07 Force max component initial, final = 0.804947 2.43268e-07 Final line search alpha, max atom move = 1 2.43268e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4867 | 0.4867 | 0.4867 | 0.0 | 77.46 Neigh | 0.055007 | 0.055007 | 0.055007 | 0.0 | 8.75 Comm | 0.02227 | 0.02227 | 0.02227 | 0.0 | 3.54 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.12 Other | | 0.06342 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14235 Ave neighs/atom = 122.716 Neighbor list builds = 132 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774154 -388.7056 -388.7056 -412.64084 -373.93972 -112.73899 -751.2438 -388.7056 0 774200 -388.71757 -388.71757 -26.190867 52.117156 -129.99808 -0.69167271 -388.71757 0 774300 -388.71877 -388.71877 -1.9732815 -0.89072022 1.1412454 -6.1703697 -388.71877 0 774400 -388.71879 -388.71879 0.53247667 0.48718799 0.6528058 0.45743623 -388.71879 0 774500 -388.71879 -388.71879 -0.20158628 -0.22949472 -0.088665283 -0.28659883 -388.71879 0 774600 -388.71879 -388.71879 -0.094264603 -0.26370078 -0.038055606 0.01896258 -388.71879 0 774700 -388.71879 -388.71879 0.014029185 0.015878651 0.015871032 0.010337872 -388.71879 0 774800 -388.71879 -388.71879 -7.5586384e-05 -8.3679033e-05 -6.7688818e-05 -7.5391303e-05 -388.71879 0 774900 -388.71879 -388.71879 -5.1420962e-07 -3.1717639e-07 -4.2119593e-07 -8.0425653e-07 -388.71879 0 775000 -388.71879 -388.71879 -2.0472935e-09 -1.2267312e-09 -2.339589e-09 -2.5755605e-09 -388.71879 0 775029 -388.71879 -388.71879 3.2829426e-09 4.6776627e-09 1.3347442e-09 3.836421e-09 -388.71879 0 Loop time of 0.763958 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.705595848 -388.718790387 -388.718790387 Force two-norm initial, final = 1.03743 8.94978e-12 Force max component initial, final = 0.897264 5.58003e-12 Final line search alpha, max atom move = 1 5.58003e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60761 | 0.60761 | 0.60761 | 0.0 | 79.54 Neigh | 0.050199 | 0.050199 | 0.050199 | 0.0 | 6.57 Comm | 0.026384 | 0.026384 | 0.026384 | 0.0 | 3.45 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.12 Other | | 0.07866 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 131 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775029 -388.79214 -388.79214 -373.8091 -334.96042 -213.03892 -573.42796 -388.79214 0 775100 -388.80259 -388.80259 -23.553294 -3.4882318 -41.0411 -26.130552 -388.80259 0 775200 -388.80338 -388.80338 6.4421534 4.9092403 1.9496622 12.467558 -388.80338 0 775300 -388.80339 -388.80339 0.86162068 1.6592315 -1.2933448 2.2189754 -388.80339 0 775400 -388.80339 -388.80339 0.48907852 0.97696623 0.45035532 0.039913997 -388.80339 0 775500 -388.80339 -388.80339 0.59786442 -0.24991477 1.3597248 0.6837832 -388.80339 0 775600 -388.80339 -388.80339 0.19234995 0.068747225 -0.014692733 0.52299535 -388.80339 0 775700 -388.80339 -388.80339 0.1151848 -0.058960683 0.13729928 0.2672158 -388.80339 0 775800 -388.80339 -388.80339 -0.60540181 -0.34014895 -0.86916128 -0.60689521 -388.80339 0 775854 -388.80339 -388.80339 -0.0025897236 -0.0013112999 -0.00032052319 -0.0061373478 -388.80339 0 Loop time of 0.728651 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.792143578 -388.803392309 -388.803392309 Force two-norm initial, final = 0.867342 9.93499e-06 Force max component initial, final = 0.684058 7.32105e-06 Final line search alpha, max atom move = 1 7.32105e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57247 | 0.57247 | 0.57247 | 0.0 | 78.57 Neigh | 0.05508 | 0.05508 | 0.05508 | 0.0 | 7.56 Comm | 0.025541 | 0.025541 | 0.025541 | 0.0 | 3.51 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.13 Other | | 0.07444 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775854 -388.89397 -388.89397 -318.76204 -222.2438 -165.94769 -568.09463 -388.89397 0 775900 -388.90478 -388.90478 -66.715717 -210.96594 -23.760202 34.578985 -388.90478 0 776000 -388.90585 -388.90585 -4.8295954 -1.4519617 -4.0738264 -8.9629981 -388.90585 0 776100 -388.90586 -388.90586 -0.88330792 1.9737641 -4.4193596 -0.20432821 -388.90586 0 776200 -388.90586 -388.90586 -0.32233915 -1.9382604 0.95313498 0.018107951 -388.90586 0 776300 -388.90586 -388.90586 -0.59136227 -1.2572237 -0.8279925 0.31112942 -388.90586 0 776400 -388.90586 -388.90586 -0.00091998958 -4.5506564e-05 -0.0016941751 -0.001020287 -388.90586 0 776425 -388.90586 -388.90586 0.00037182817 -0.00091632393 0.00019836075 0.0018334477 -388.90586 0 Loop time of 0.521693 on 1 procs for 571 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893970949 -388.90586181 -388.90586181 Force two-norm initial, final = 0.797709 4.41671e-06 Force max component initial, final = 0.676997 2.18518e-06 Final line search alpha, max atom move = 1 2.18518e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39407 | 0.39407 | 0.39407 | 0.0 | 75.54 Neigh | 0.056777 | 0.056777 | 0.056777 | 0.0 | 10.88 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 3.59 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.13 Other | | 0.05133 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 131 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776425 -389.01839 -389.01839 -450.31708 -301.4839 -156.82235 -892.645 -389.01839 0 776500 -389.03173 -389.03173 1.0493536 -0.63508685 0.86358498 2.9195627 -389.03173 0 776600 -389.03232 -389.03232 -9.8485307 -10.428823 -10.052061 -9.0647085 -389.03232 0 776700 -389.03233 -389.03233 0.86189765 1.0425256 0.15946268 1.3837047 -389.03233 0 776800 -389.03233 -389.03233 -1.6756073 -1.8600586 -1.4858664 -1.680897 -389.03233 0 776900 -389.03233 -389.03233 0.001703084 0.00097890147 -0.00033013201 0.0044604827 -389.03233 0 777000 -389.03233 -389.03233 0.00039834484 -0.00060154635 0.0003986963 0.0013978846 -389.03233 0 777070 -389.03233 -389.03233 0.00052256084 0.00044527881 0.00061977016 0.00050263353 -389.03233 0 Loop time of 0.572751 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 = -389.018388098 -389.032330402 -389.032330402 Force two-norm initial, final = 1.17962 1.09087e-06 Force max component initial, final = 1.06258 7.36996e-07 Final line search alpha, max atom move = 1 7.36996e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45434 | 0.45434 | 0.45434 | 0.0 | 79.33 Neigh | 0.038655 | 0.038655 | 0.038655 | 0.0 | 6.75 Comm | 0.019649 | 0.019649 | 0.019649 | 0.0 | 3.43 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.13 Other | | 0.05922 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 91 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777070 -389.15681 -389.15681 -312.4458 -113.68071 -63.454614 -760.20207 -389.15681 0 777100 -389.1651 -389.1651 23.167917 46.643249 1.2179476 21.642556 -389.1651 0 777200 -389.16609 -389.16609 0.8220389 7.8104309 -5.7816515 0.43733723 -389.16609 0 777300 -389.16616 -389.16616 0.41770285 0.40611404 0.43263933 0.41435519 -389.16616 0 777400 -389.16616 -389.16616 -0.088698316 0.13196443 -0.05618623 -0.34187314 -389.16616 0 777500 -389.16616 -389.16616 -0.17000987 -0.06451418 -0.22729224 -0.2182232 -389.16616 0 777600 -389.16616 -389.16616 -0.14687467 -0.074704988 -0.25034552 -0.11557351 -389.16616 0 777700 -389.16616 -389.16616 -0.11947295 -0.021237867 -0.070494882 -0.26668611 -389.16616 0 777800 -389.16616 -389.16616 0.0096908107 -0.013997648 0.013354426 0.029715654 -389.16616 0 777900 -389.16616 -389.16616 7.5000037e-05 -0.001280429 0.0058663273 -0.0043608981 -389.16616 0 778000 -389.16616 -389.16616 -5.9786626e-07 -2.4731654e-06 -1.641989e-06 2.3215557e-06 -389.16616 0 778049 -389.16616 -389.16616 -9.8771624e-08 1.9257079e-06 2.0538323e-06 -4.2758551e-06 -389.16616 0 Loop time of 0.843902 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 = -389.156805739 -389.166159596 -389.166159596 Force two-norm initial, final = 0.965367 6.18295e-09 Force max component initial, final = 0.904031 5.08597e-09 Final line search alpha, max atom move = 1 5.08597e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69895 | 0.69895 | 0.69895 | 0.0 | 82.82 Neigh | 0.027201 | 0.027201 | 0.027201 | 0.0 | 3.22 Comm | 0.027307 | 0.027307 | 0.027307 | 0.0 | 3.24 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.13 Other | | 0.08916 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778049 -389.2893 -389.2893 -296.17101 -134.52454 -82.669477 -671.319 -389.2893 0 778100 -389.29686 -389.29686 -104.33431 -119.90064 -75.501241 -117.60105 -389.29686 0 778200 -389.29718 -389.29718 -1.392174 -15.249437 10.188235 0.88467964 -389.29718 0 778300 -389.29719 -389.29719 0.076444569 -0.092781531 0.030625629 0.29148961 -389.29719 0 778400 -389.29719 -389.29719 -0.26044956 -0.27939565 -0.25095997 -0.25099306 -389.29719 0 778500 -389.29719 -389.29719 0.011116845 0.0030093442 0.017837741 0.01250345 -389.29719 0 778600 -389.29719 -389.29719 8.2961095e-05 8.2462681e-05 8.010046e-05 8.6320143e-05 -389.29719 0 778700 -389.29719 -389.29719 7.7606325e-07 7.6216319e-07 8.4978034e-07 7.1624621e-07 -389.29719 0 778800 -389.29719 -389.29719 9.0179139e-09 -2.2537383e-07 3.0707727e-08 2.2171984e-07 -389.29719 0 778836 -389.29719 -389.29719 3.2438441e-08 4.4285767e-08 2.5524706e-08 2.7504851e-08 -389.29719 0 Loop time of 0.681533 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289297071 -389.29719142 -389.29719142 Force two-norm initial, final = 0.869999 7.78936e-11 Force max component initial, final = 0.797851 5.25961e-11 Final line search alpha, max atom move = 1 5.25961e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55411 | 0.55411 | 0.55411 | 0.0 | 81.30 Neigh | 0.032836 | 0.032836 | 0.032836 | 0.0 | 4.82 Comm | 0.022719 | 0.022719 | 0.022719 | 0.0 | 3.33 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.13 Other | | 0.07085 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 91 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778836 -389.41142 -389.41142 -185.89458 -8.6122315 -22.769702 -526.30182 -389.41142 0 778900 -389.41665 -389.41665 1.6281186 2.439486 5.6191207 -3.1742511 -389.41665 0 779000 -389.41672 -389.41672 2.8698853 5.0934662 3.420967 0.095222759 -389.41672 0 779100 -389.41673 -389.41673 -0.05008435 -0.47652837 0.35804198 -0.031766664 -389.41673 0 779200 -389.41673 -389.41673 -0.059352681 0.13041197 -0.2938325 -0.014637512 -389.41673 0 779300 -389.41673 -389.41673 -0.017092654 -0.09637727 0.031495738 0.013603571 -389.41673 0 779400 -389.41673 -389.41673 -0.001723495 -0.0032442188 -0.00090664887 -0.0010196175 -389.41673 0 779484 -389.41673 -389.41673 -0.00026429328 0.0001682978 -0.00051231529 -0.00044886235 -389.41673 0 Loop time of 0.562844 on 1 procs for 648 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411416466 -389.416728077 -389.416728077 Force two-norm initial, final = 0.672565 8.33915e-07 Force max component initial, final = 0.625174 6.08355e-07 Final line search alpha, max atom move = 1 6.08355e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45171 | 0.45171 | 0.45171 | 0.0 | 80.26 Neigh | 0.033543 | 0.033543 | 0.033543 | 0.0 | 5.96 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 3.38 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.12 Other | | 0.05773 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779484 -389.51105 -389.51105 -77.144821 96.074214 30.231687 -357.74036 -389.51105 0 779500 -389.51342 -389.51342 -1.8274472 4.1347616 22.903656 -32.520759 -389.51342 0 779600 -389.51367 -389.51367 0.66786957 0.85146257 0.64511079 0.50703535 -389.51367 0 779700 -389.51367 -389.51367 -0.29380408 0.17212824 -0.44099366 -0.61254683 -389.51367 0 779800 -389.51367 -389.51367 -0.24292748 -0.25999934 -0.31582424 -0.15295888 -389.51367 0 779900 -389.51367 -389.51367 -0.018628522 -0.25733129 0.01567131 0.18577441 -389.51367 0 780000 -389.51367 -389.51367 0.0041102055 0.020342839 -0.013547404 0.0055351815 -389.51367 0 780100 -389.51367 -389.51367 2.1961033e-06 3.2612705e-06 2.146402e-05 -1.813698e-05 -389.51367 0 780200 -389.51367 -389.51367 2.6064044e-07 1.3775377e-07 8.1498153e-08 5.6266939e-07 -389.51367 0 780300 -389.51367 -389.51367 -2.1702221e-08 -3.8240573e-08 -3.6600631e-08 9.7345407e-09 -389.51367 0 780320 -389.51367 -389.51367 2.4090102e-09 1.9646567e-09 2.7464219e-09 2.5159521e-09 -389.51367 0 Loop time of 0.722353 on 1 procs for 836 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.511050965 -389.513670467 -389.513670467 Force two-norm initial, final = 0.476392 6.01394e-12 Force max component initial, final = 0.424803 3.26078e-12 Final line search alpha, max atom move = 1 3.26078e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59777 | 0.59777 | 0.59777 | 0.0 | 82.75 Neigh | 0.023177 | 0.023177 | 0.023177 | 0.0 | 3.21 Comm | 0.023467 | 0.023467 | 0.023467 | 0.0 | 3.25 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.13 Other | | 0.07682 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780320 -389.57855 -389.57855 -69.011653 72.186798 56.830531 -336.05229 -389.57855 0 780400 -389.57999 -389.57999 0.2725317 0.2942042 -0.31597809 0.83936899 -389.57999 0 780500 -389.58 -389.58 -0.49998036 -0.20476733 -0.85283092 -0.44234281 -389.58 0 780600 -389.58 -389.58 -0.11878744 -0.073365115 -0.054638337 -0.22835888 -389.58 0 780700 -389.58 -389.58 -0.28307955 -0.16080353 -0.22273564 -0.46569949 -389.58 0 780800 -389.58 -389.58 -0.0035688934 -0.0097105098 0.0012405806 -0.0022367509 -389.58 0 780900 -389.58 -389.58 -4.4673752e-05 -7.8123612e-05 -8.2113573e-05 2.621593e-05 -389.58 0 781000 -389.58 -389.58 -1.2074452e-06 -1.3662248e-06 -1.5823348e-06 -6.7377612e-07 -389.58 0 781009 -389.58 -389.58 1.2774852e-06 9.6915423e-06 -9.7286194e-06 3.8695327e-06 -389.58 0 Loop time of 0.565254 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.578552932 -389.580000941 -389.580000941 Force two-norm initial, final = 0.429418 1.70547e-08 Force max component initial, final = 0.398993 1.15486e-08 Final line search alpha, max atom move = 1 1.15486e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46976 | 0.46976 | 0.46976 | 0.0 | 83.11 Neigh | 0.017141 | 0.017141 | 0.017141 | 0.0 | 3.03 Comm | 0.01831 | 0.01831 | 0.01831 | 0.0 | 3.24 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.13 Other | | 0.05916 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781009 -389.61357 -389.61357 -29.463168 12.764703 71.668226 -172.82243 -389.61357 0 781100 -389.61387 -389.61387 3.86691 4.0978005 4.4071306 3.0957988 -389.61387 0 781200 -389.61387 -389.61387 1.372735 1.2816703 1.2620194 1.5745152 -389.61387 0 781300 -389.61387 -389.61387 0.0089289171 -0.024844544 0.026995301 0.024635994 -389.61387 0 781400 -389.61387 -389.61387 -0.060503056 -0.01382045 -0.070233408 -0.097455309 -389.61387 0 781500 -389.61387 -389.61387 0.002208977 0.00046565691 0.0028354437 0.0033258303 -389.61387 0 781505 -389.61387 -389.61387 -0.0016403383 -0.0040416546 0.0032629221 -0.0041422825 -389.61387 0 Loop time of 0.418085 on 1 procs for 496 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 = -389.613572031 -389.613871039 -389.613871039 Force two-norm initial, final = 0.227086 8.60741e-06 Force max component initial, final = 0.205169 4.91842e-06 Final line search alpha, max atom move = 1 4.91842e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34359 | 0.34359 | 0.34359 | 0.0 | 82.18 Neigh | 0.015879 | 0.015879 | 0.015879 | 0.0 | 3.80 Comm | 0.013883 | 0.013883 | 0.013883 | 0.0 | 3.32 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.13 Other | | 0.04408 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14461 ave 14461 max 14461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14461 Ave neighs/atom = 124.664 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781505 -389.62074 -389.62074 11.280406 -23.324227 76.234555 -19.069111 -389.62074 0 781600 -389.62075 -389.62075 -0.38892951 -0.12793565 -0.19478126 -0.84407162 -389.62075 0 781700 -389.62075 -389.62075 -0.26000267 -0.040379234 -0.30470594 -0.43492283 -389.62075 0 781800 -389.62075 -389.62075 -0.016253201 -0.033742392 -0.0022160914 -0.012801121 -389.62075 0 781900 -389.62075 -389.62075 -0.019480985 -0.017670934 -0.015397313 -0.025374709 -389.62075 0 782000 -389.62075 -389.62075 -8.4726944e-06 -7.7612072e-06 1.123846e-05 -2.8895336e-05 -389.62075 0 782100 -389.62075 -389.62075 -1.0140392e-07 -8.2378977e-08 -1.171346e-07 -1.0469818e-07 -389.62075 0 782200 -389.62075 -389.62075 -5.1294623e-08 -4.2759595e-08 -6.0175781e-08 -5.0948495e-08 -389.62075 0 782209 -389.62075 -389.62075 3.7998953e-08 4.9319276e-08 2.7420183e-08 3.72574e-08 -389.62075 0 Loop time of 0.569483 on 1 procs for 704 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.620739015 -389.620746251 -389.620746251 Force two-norm initial, final = 0.0973693 8.05626e-11 Force max component initial, final = 0.0904983 5.85506e-11 Final line search alpha, max atom move = 1 5.85506e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48709 | 0.48709 | 0.48709 | 0.0 | 85.53 Neigh | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.16 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 3.19 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.14 Other | | 0.06241 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 782209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782209 -389.60572 -389.60572 50.8345 -45.289581 84.374483 113.4186 -389.60572 0 782300 -389.60587 -389.60587 3.4065886 4.3654427 -2.4398511 8.2941742 -389.60587 0 782400 -389.60587 -389.60587 -0.64506662 -0.8350101 -0.15946494 -0.94072481 -389.60587 0 782500 -389.60588 -389.60588 0.069278751 -0.060375198 0.10916528 0.15904617 -389.60588 0 782600 -389.60588 -389.60588 -0.022334362 -0.021921231 -0.024648805 -0.020433051 -389.60588 0 782700 -389.60588 -389.60588 -9.4347727e-05 0.00012595582 0.00091088633 -0.0013198853 -389.60588 0 782800 -389.60588 -389.60588 -3.9703876e-05 -4.5866813e-05 -3.7425911e-06 -6.9502224e-05 -389.60588 0 782815 -389.60588 -389.60588 5.2125887e-06 -3.0653079e-07 1.0262061e-05 5.6822354e-06 -389.60588 0 Loop time of 0.478582 on 1 procs for 606 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.605717449 -389.605875153 -389.605875153 Force two-norm initial, final = 0.180584 1.45673e-08 Force max component initial, final = 0.134641 1.21822e-08 Final line search alpha, max atom move = 1 1.21822e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40436 | 0.40436 | 0.40436 | 0.0 | 84.49 Neigh | 0.0069976 | 0.0069976 | 0.0069976 | 0.0 | 1.46 Comm | 0.015372 | 0.015372 | 0.015372 | 0.0 | 3.21 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.13 Other | | 0.0511 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782815 -389.57524 -389.57524 65.23748 -89.243564 80.322771 204.63323 -389.57524 0 782900 -389.57565 -389.57565 -0.30588061 -0.21007496 -0.023768436 -0.68379843 -389.57565 0 783000 -389.57565 -389.57565 -0.02717032 -0.087153663 -0.009634909 0.015277613 -389.57565 0 783100 -389.57565 -389.57565 0.00056847932 0.017182565 -0.010392872 -0.0050842549 -389.57565 0 783200 -389.57565 -389.57565 7.9880258e-06 -6.7528725e-05 -4.6272453e-05 0.00013776525 -389.57565 0 783300 -389.57565 -389.57565 3.6265108e-05 3.4573219e-05 3.6213795e-05 3.8008311e-05 -389.57565 0 783324 -389.57565 -389.57565 3.5195887e-09 -1.5285335e-08 3.0907368e-08 -5.0632667e-09 -389.57565 0 Loop time of 0.440806 on 1 procs for 509 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 = -389.575242105 -389.575652398 -389.575652398 Force two-norm initial, final = 0.288482 2.74387e-10 Force max component initial, final = 0.242939 6.5067e-11 Final line search alpha, max atom move = 0.5 3.25335e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36578 | 0.36578 | 0.36578 | 0.0 | 82.98 Neigh | 0.012829 | 0.012829 | 0.012829 | 0.0 | 2.91 Comm | 0.014222 | 0.014222 | 0.014222 | 0.0 | 3.23 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.14 Other | | 0.04721 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783324 -389.53638 -389.53638 24.29389 -152.4112 34.483706 190.80916 -389.53638 0 783400 -389.53682 -389.53682 21.516941 26.457783 12.123515 25.969526 -389.53682 0 783500 -389.53683 -389.53683 0.26997577 1.3323513 0.39334219 -0.91576617 -389.53683 0 783600 -389.53683 -389.53683 0.10053757 -0.057212506 0.069253284 0.28957194 -389.53683 0 783700 -389.53683 -389.53683 -0.34586915 -1.7412564 -0.27152786 0.9751768 -389.53683 0 783800 -389.53683 -389.53683 -0.0033307604 0.016688861 -0.00064510927 -0.026036032 -389.53683 0 783900 -389.53683 -389.53683 0.010938331 0.011929105 0.01268603 0.0081998565 -389.53683 0 784000 -389.53683 -389.53683 -0.0071743461 -0.016238831 -0.02209499 0.016810783 -389.53683 0 784095 -389.53683 -389.53683 0.0013472819 0.0035637143 0.0084281435 -0.0079500121 -389.53683 0 Loop time of 0.651657 on 1 procs for 771 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.536384355 -389.536828565 -389.536828565 Force two-norm initial, final = 0.299316 1.46167e-05 Force max component initial, final = 0.226545 1.00071e-05 Final line search alpha, max atom move = 1 1.00071e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54115 | 0.54115 | 0.54115 | 0.0 | 83.04 Neigh | 0.019742 | 0.019742 | 0.019742 | 0.0 | 3.03 Comm | 0.02122 | 0.02122 | 0.02122 | 0.0 | 3.26 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.13 Other | | 0.06857 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784095 -389.49511 -389.49511 -56.20821 -231.30208 -19.811378 82.488827 -389.49511 0 784100 -389.49524 -389.49524 -12.560007 -74.537576 -57.024113 93.881667 -389.49524 0 784200 -389.49528 -389.49528 -0.27231854 1.2332209 -1.1604194 -0.88975711 -389.49528 0 784300 -389.49528 -389.49528 -0.022488221 0.045608322 -0.15109856 0.038025575 -389.49528 0 784400 -389.49528 -389.49528 7.8154112e-05 8.7640553e-05 7.4331261e-05 7.2490524e-05 -389.49528 0 784419 -389.49528 -389.49528 -3.8533024e-05 0.0013544171 -0.00081624723 -0.00065376891 -389.49528 0 Loop time of 0.278036 on 1 procs for 324 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 = -389.495110588 -389.495283391 -389.495283391 Force two-norm initial, final = 0.295586 2.06799e-06 Force max component initial, final = 0.274637 1.60848e-06 Final line search alpha, max atom move = 1 1.60848e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22799 | 0.22799 | 0.22799 | 0.0 | 82.00 Neigh | 0.011662 | 0.011662 | 0.011662 | 0.0 | 4.19 Comm | 0.0091538 | 0.0091538 | 0.0091538 | 0.0 | 3.29 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.13 Other | | 0.0288 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784419 -389.45513 -389.45513 -30.286174 -178.94528 -22.354012 110.44077 -389.45513 0 784500 -389.45532 -389.45532 -1.0065367 0.19319841 -1.6182744 -1.5945341 -389.45532 0 784600 -389.45532 -389.45532 0.079848438 0.11949509 0.03677301 0.08327721 -389.45532 0 784700 -389.45532 -389.45532 0.0004459297 -0.014744465 0.015586262 0.00049599199 -389.45532 0 784800 -389.45532 -389.45532 -0.0022528126 -0.0011214187 -0.0021600963 -0.0034769227 -389.45532 0 784900 -389.45532 -389.45532 5.8844919e-05 -0.00019186393 -0.00044304464 0.00081144332 -389.45532 0 785000 -389.45532 -389.45532 2.5858373e-07 -1.9653542e-06 5.2122718e-07 2.2198782e-06 -389.45532 0 785100 -389.45532 -389.45532 -3.4440223e-08 -1.5071376e-08 -5.0216502e-08 -3.8032792e-08 -389.45532 0 785200 -389.45532 -389.45532 3.7761183e-09 2.9962439e-10 7.5589285e-09 3.469802e-09 -389.45532 0 785292 -389.45532 -389.45532 3.0370966e-09 4.7188482e-09 1.1239809e-09 3.2684608e-09 -389.45532 0 Loop time of 0.716891 on 1 procs for 873 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455131574 -389.455321751 -389.455321751 Force two-norm initial, final = 0.254963 7.86192e-12 Force max component initial, final = 0.21246 5.60357e-12 Final line search alpha, max atom move = 1 5.60357e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60777 | 0.60777 | 0.60777 | 0.0 | 84.78 Neigh | 0.00899 | 0.00899 | 0.00899 | 0.0 | 1.25 Comm | 0.02272 | 0.02272 | 0.02272 | 0.0 | 3.17 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.13 Other | | 0.07628 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785292 -389.42032 -389.42032 41.597914 -21.763206 -12.202344 158.75929 -389.42032 0 785300 -389.42049 -389.42049 -1.9973961 -6.3252674 -3.9339616 4.2670405 -389.42049 0 785400 -389.42058 -389.42058 0.35432872 2.5184245 -1.4158432 -0.039595148 -389.42058 0 785500 -389.42058 -389.42058 0.012600985 -0.021078928 0.14888924 -0.090007358 -389.42058 0 785600 -389.42058 -389.42058 0.017930767 0.044234917 0.044320756 -0.034763373 -389.42058 0 785652 -389.42058 -389.42058 0.0007129306 0.019949518 0.011237156 -0.029047883 -389.42058 0 Loop time of 0.322128 on 1 procs for 360 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42031805 -389.42058468 -389.42058468 Force two-norm initial, final = 0.197602 5.0083e-05 Force max component initial, final = 0.188489 3.44837e-05 Final line search alpha, max atom move = 1 3.44837e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26298 | 0.26298 | 0.26298 | 0.0 | 81.64 Neigh | 0.014037 | 0.014037 | 0.014037 | 0.0 | 4.36 Comm | 0.010731 | 0.010731 | 0.010731 | 0.0 | 3.33 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.13 Other | | 0.03388 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785652 -389.39555 -389.39555 106.53834 139.51623 -1.4720065 181.5708 -389.39555 0 785700 -389.39582 -389.39582 -1.1915668 -0.71209423 -1.5334978 -1.3291085 -389.39582 0 785800 -389.39585 -389.39585 -0.10653522 -0.10485853 -0.11433523 -0.10041191 -389.39585 0 785900 -389.39585 -389.39585 -0.055914786 -0.053930555 -0.061294085 -0.052519718 -389.39585 0 786000 -389.39585 -389.39585 -0.075245455 -0.027017032 -0.1674188 -0.031300529 -389.39585 0 786100 -389.39585 -389.39585 0.0034967181 0.011629921 0.008082001 -0.0092217677 -389.39585 0 786156 -389.39585 -389.39585 -0.00040785151 -0.0010815903 -0.00050873847 0.00036677428 -389.39585 0 Loop time of 0.41899 on 1 procs for 504 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395550621 -389.395848781 -389.395848781 Force two-norm initial, final = 0.276471 1.80574e-06 Force max component initial, final = 0.215587 1.28421e-06 Final line search alpha, max atom move = 1 1.28421e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34628 | 0.34628 | 0.34628 | 0.0 | 82.65 Neigh | 0.014393 | 0.014393 | 0.014393 | 0.0 | 3.44 Comm | 0.013636 | 0.013636 | 0.013636 | 0.0 | 3.25 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.13 Other | | 0.04406 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786156 -389.37981 -389.37981 75.317316 100.70075 -14.588792 139.83999 -389.37981 0 786200 -389.37993 -389.37993 -11.440399 -4.4460363 -23.345405 -6.529757 -389.37993 0 786300 -389.37994 -389.37994 -0.056606617 -0.63878433 0.52754794 -0.058583457 -389.37994 0 786400 -389.37994 -389.37994 -0.55230607 -0.40088054 -1.1182923 -0.13774537 -389.37994 0 786500 -389.37995 -389.37995 -0.14486263 0.33195721 -0.15677732 -0.6097678 -389.37995 0 786600 -389.37995 -389.37995 -0.000414412 -0.0059422777 0.0071967393 -0.0024976976 -389.37995 0 786700 -389.37995 -389.37995 0.0032303396 0.0031931372 0.0029017741 0.0035961075 -389.37995 0 786800 -389.37995 -389.37995 -0.00011147993 -0.00037533988 -0.00073200667 0.00077290677 -389.37995 0 786811 -389.37995 -389.37995 -0.00019038843 -0.00036139984 -0.000356139 0.00014637356 -389.37995 0 Loop time of 0.572414 on 1 procs for 655 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 = -389.379811655 -389.379945388 -389.379945388 Force two-norm initial, final = 0.207332 6.73934e-07 Force max component initial, final = 0.166063 4.29168e-07 Final line search alpha, max atom move = 1 4.29168e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47923 | 0.47923 | 0.47923 | 0.0 | 83.72 Neigh | 0.011252 | 0.011252 | 0.011252 | 0.0 | 1.97 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 3.25 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.13 Other | | 0.06245 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786811 -389.36739 -389.36739 29.061926 -6.4689164 -12.792455 106.44715 -389.36739 0 786900 -389.36745 -389.36745 -5.1062218 -6.2028031 -4.1345434 -4.9813189 -389.36745 0 787000 -389.36745 -389.36745 -0.0040894679 -0.021396168 -0.02059448 0.029722244 -389.36745 0 787100 -389.36745 -389.36745 -0.00059533213 0.0017518824 -0.0013085591 -0.0022293197 -389.36745 0 787200 -389.36745 -389.36745 0.00012920796 0.00047165755 -7.6777615e-05 -7.2560549e-06 -389.36745 0 787300 -389.36745 -389.36745 9.722026e-05 7.8459002e-05 0.00012448232 8.8719453e-05 -389.36745 0 787400 -389.36745 -389.36745 -2.226928e-07 -1.8111505e-07 -2.509257e-07 -2.3603764e-07 -389.36745 0 787500 -389.36745 -389.36745 -3.703635e-08 4.6646709e-09 1.5155047e-08 -1.3092877e-07 -389.36745 0 787600 -389.36745 -389.36745 -6.8667142e-09 -1.8916622e-08 -2.5974282e-08 2.4290761e-08 -389.36745 0 787634 -389.36745 -389.36745 -1.3089673e-09 -1.5502768e-09 -1.6413798e-09 -7.352452e-10 -389.36745 0 Loop time of 0.697373 on 1 procs for 823 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367392207 -389.367450479 -389.367450479 Force two-norm initial, final = 0.128314 5.67161e-12 Force max component initial, final = 0.12642 1.94955e-12 Final line search alpha, max atom move = 1 1.94955e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58362 | 0.58362 | 0.58362 | 0.0 | 83.69 Neigh | 0.014054 | 0.014054 | 0.014054 | 0.0 | 2.02 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 3.23 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.13 Other | | 0.07605 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787634 -389.35818 -389.35818 -11.030991 -101.57836 -8.5284093 77.013801 -389.35818 0 787700 -389.35822 -389.35822 -1.1963202 1.281808 -4.8801661 0.0093974663 -389.35822 0 787800 -389.35822 -389.35822 0.016888453 -0.025531023 0.099636417 -0.023440033 -389.35822 0 787900 -389.35822 -389.35822 0.0040807553 -0.064661111 0.025114391 0.051788985 -389.35822 0 788000 -389.35822 -389.35822 -0.0010140551 -0.00080965967 0.00018158016 -0.0024140858 -389.35822 0 788100 -389.35822 -389.35822 -0.00040901883 -0.0012301338 -7.7984062e-05 8.1061364e-05 -389.35822 0 788200 -389.35822 -389.35822 -9.0233724e-06 1.9989601e-06 -7.368992e-05 4.4620843e-05 -389.35822 0 788300 -389.35822 -389.35822 1.7102188e-09 3.0638897e-08 6.0843989e-08 -8.635223e-08 -389.35822 0 788400 -389.35822 -389.35822 2.5444969e-07 2.6042336e-07 2.3386089e-07 2.6906482e-07 -389.35822 0 788447 -389.35822 -389.35822 2.5186652e-08 5.7362254e-08 2.9400367e-08 -1.1202665e-08 -389.35822 0 Loop time of 0.678143 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358178971 -389.358219862 -389.358219862 Force two-norm initial, final = 0.152253 7.90543e-11 Force max component initial, final = 0.120643 6.81366e-11 Final line search alpha, max atom move = 1 6.81366e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57309 | 0.57309 | 0.57309 | 0.0 | 84.51 Neigh | 0.0078242 | 0.0078242 | 0.0078242 | 0.0 | 1.15 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 3.22 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.13 Other | | 0.07433 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788447 -389.35749 -389.35749 -35.760294 -142.64036 -15.777005 51.136483 -389.35749 0 788500 -389.35756 -389.35756 0.19381447 -0.0095003176 0.30539641 0.28554733 -389.35756 0 788600 -389.35756 -389.35756 -0.22210393 -0.17707848 -0.067551145 -0.42168218 -389.35756 0 788700 -389.35756 -389.35756 -0.078423197 -0.072716615 -0.020006694 -0.14254628 -389.35756 0 788800 -389.35756 -389.35756 0.055920875 0.067504298 0.19877516 -0.098516833 -389.35756 0 788900 -389.35756 -389.35756 0.011177781 0.010599689 0.012738251 0.010195403 -389.35756 0 789000 -389.35756 -389.35756 -0.0010958322 -0.0012233132 -0.00090618979 -0.0011579937 -389.35756 0 789100 -389.35756 -389.35756 2.1065978e-06 -1.0171819e-06 2.3362941e-06 5.0006811e-06 -389.35756 0 789200 -389.35756 -389.35756 -2.3779931e-08 1.0494219e-07 -7.7254016e-08 -9.902797e-08 -389.35756 0 789298 -389.35756 -389.35756 -5.5345985e-09 -5.3499654e-09 -6.303828e-09 -4.9500021e-09 -389.35756 0 Loop time of 0.705738 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357493494 -389.357563538 -389.357563538 Force two-norm initial, final = 0.183172 1.27362e-11 Force max component initial, final = 0.169411 7.48642e-12 Final line search alpha, max atom move = 1 7.48642e-12 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59945 | 0.59945 | 0.59945 | 0.0 | 84.94 Neigh | 0.0060482 | 0.0060482 | 0.0060482 | 0.0 | 0.86 Comm | 0.022225 | 0.022225 | 0.022225 | 0.0 | 3.15 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.13 Other | | 0.07689 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789298 -389.36716 -389.36716 21.312659 -12.68915 -4.5154532 81.142579 -389.36716 0 789300 -389.36717 -389.36717 -4.3983819 3.4309137 1.3018136 -17.927873 -389.36717 0 789400 -389.36723 -389.36723 0.93008491 1.0615721 0.72954452 0.99913807 -389.36723 0 789500 -389.36723 -389.36723 -0.011145689 -0.020319094 0.025464674 -0.038582646 -389.36723 0 789600 -389.36723 -389.36723 0.0012865729 2.2949648e-05 0.0033037811 0.00053298787 -389.36723 0 789649 -389.36723 -389.36723 -0.00077405427 -0.00084348881 -0.00074439273 -0.00073428127 -389.36723 0 Loop time of 0.29938 on 1 procs for 351 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 = -389.367159053 -389.367233852 -389.367233852 Force two-norm initial, final = 0.102362 1.83458e-06 Force max component initial, final = 0.0963675 1.00183e-06 Final line search alpha, max atom move = 1 1.00183e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24557 | 0.24557 | 0.24557 | 0.0 | 82.03 Neigh | 0.012092 | 0.012092 | 0.012092 | 0.0 | 4.04 Comm | 0.0098383 | 0.0098383 | 0.0098383 | 0.0 | 3.29 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.12 Other | | 0.03144 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789649 -389.38324 -389.38324 98.057212 151.49991 6.5788616 136.09287 -389.38324 0 789700 -389.38335 -389.38335 1.3268967 1.9018329 0.62160371 1.4572536 -389.38335 0 789800 -389.38335 -389.38335 -0.49519822 -0.21633996 -0.076803682 -1.192451 -389.38335 0 789900 -389.38335 -389.38335 -0.013246426 -0.040652613 0.001674466 -0.00076113201 -389.38335 0 790000 -389.38335 -389.38335 -0.0043381837 -0.0050031466 -0.0032570765 -0.004754328 -389.38335 0 790100 -389.38335 -389.38335 -0.00023805878 -0.00019899478 -0.00016715035 -0.00034803122 -389.38335 0 790200 -389.38335 -389.38335 2.977614e-07 2.6154498e-07 2.9119004e-07 3.4054918e-07 -389.38335 0 790300 -389.38335 -389.38335 -4.0892778e-09 -7.1368055e-09 -1.3175864e-08 8.044836e-09 -389.38335 0 790336 -389.38335 -389.38335 -1.5899401e-09 -5.8148992e-09 -2.7860745e-09 3.8311533e-09 -389.38335 0 Loop time of 0.573409 on 1 procs for 687 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383236657 -389.383353368 -389.383353368 Force two-norm initial, final = 0.243262 1.29462e-11 Force max component initial, final = 0.179932 6.90624e-12 Final line search alpha, max atom move = 1 6.90624e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47987 | 0.47987 | 0.47987 | 0.0 | 83.69 Neigh | 0.01277 | 0.01277 | 0.01277 | 0.0 | 2.23 Comm | 0.018312 | 0.018312 | 0.018312 | 0.0 | 3.19 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.13 Other | | 0.06158 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790336 -389.40284 -389.40284 137.78639 203.91703 11.642179 197.79995 -389.40284 0 790400 -389.40307 -389.40307 2.3864674 -2.8964066 8.3782285 1.6775803 -389.40307 0 790500 -389.40308 -389.40308 0.71948495 0.26481717 1.2769143 0.61672338 -389.40308 0 790600 -389.40308 -389.40308 1.5634005 0.59798852 0.85262247 3.2395905 -389.40308 0 790700 -389.40308 -389.40308 -0.0048271353 -0.31656941 0.017461046 0.28462696 -389.40308 0 790800 -389.40308 -389.40308 -0.0027963459 0.001999006 0.024557002 -0.034945046 -389.40308 0 790900 -389.40308 -389.40308 -0.011442567 -0.0095682287 -0.013106571 -0.011652902 -389.40308 0 790902 -389.40308 -389.40308 8.9703567e-06 -0.0004445669 0.00024435915 0.00022711881 -389.40308 0 Loop time of 0.48916 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402842737 -389.40307895 -389.40307895 Force two-norm initial, final = 0.338769 1.62512e-06 Force max component initial, final = 0.242219 5.28087e-07 Final line search alpha, max atom move = 1 5.28087e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40266 | 0.40266 | 0.40266 | 0.0 | 82.32 Neigh | 0.01766 | 0.01766 | 0.01766 | 0.0 | 3.61 Comm | 0.016065 | 0.016065 | 0.016065 | 0.0 | 3.28 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.13 Other | | 0.05198 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790902 -389.42304 -389.42304 144.78637 146.40889 25.038165 262.91205 -389.42304 0 791000 -389.42346 -389.42346 -4.4099821 -15.82498 0.65556756 1.9394661 -389.42346 0 791100 -389.42348 -389.42348 -0.066118 -0.091310924 0.017017945 -0.12406102 -389.42348 0 791200 -389.42348 -389.42348 -0.11127371 -0.08028464 -0.16028718 -0.093249299 -389.42348 0 791300 -389.42348 -389.42348 0.048347347 -0.011986018 0.10636479 0.050663269 -389.42348 0 791400 -389.42348 -389.42348 2.7494812e-05 5.5219569e-05 -0.00010346408 0.00013072895 -389.42348 0 791500 -389.42348 -389.42348 1.8085268e-05 1.750975e-05 2.0429473e-05 1.631658e-05 -389.42348 0 791600 -389.42348 -389.42348 -1.4220412e-07 -1.46322e-07 -1.0354521e-07 -1.7674514e-07 -389.42348 0 791700 -389.42348 -389.42348 -1.7886722e-08 -1.4428712e-08 -2.3779459e-08 -1.5451996e-08 -389.42348 0 791800 -389.42348 -389.42348 -1.8484018e-09 -1.6954715e-09 -3.5323178e-09 -3.1741626e-10 -389.42348 0 791829 -389.42348 -389.42348 -3.2153045e-09 -3.1665193e-09 -3.5681696e-09 -2.9112246e-09 -389.42348 0 Loop time of 0.799368 on 1 procs for 927 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423040846 -389.423484437 -389.423484437 Force two-norm initial, final = 0.360262 7.92972e-12 Force max component initial, final = 0.312357 4.24089e-12 Final line search alpha, max atom move = 1 4.24089e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65784 | 0.65784 | 0.65784 | 0.0 | 82.29 Neigh | 0.028745 | 0.028745 | 0.028745 | 0.0 | 3.60 Comm | 0.026167 | 0.026167 | 0.026167 | 0.0 | 3.27 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.14 Other | | 0.08531 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791829 -389.44202 -389.44202 54.255111 40.243688 18.36738 104.15427 -389.44202 0 791900 -389.44209 -389.44209 0.10764396 1.516098 -1.5899582 0.39679205 -389.44209 0 792000 -389.44209 -389.44209 -0.069547503 -0.41698215 0.21079254 -0.002452895 -389.44209 0 792100 -389.44209 -389.44209 -0.0073049522 0.0018925791 -0.027147108 0.0033396729 -389.44209 0 792200 -389.44209 -389.44209 -0.00022471598 -0.00070561414 -0.0048322671 0.0048637332 -389.44209 0 792300 -389.44209 -389.44209 0.00020685156 0.00014784751 -0.0026640095 0.0031367167 -389.44209 0 792400 -389.44209 -389.44209 1.6734714e-05 1.879969e-05 -1.1896588e-05 4.3301039e-05 -389.44209 0 792452 -389.44209 -389.44209 6.5617248e-05 6.7833554e-05 6.5721256e-05 6.3296935e-05 -389.44209 0 Loop time of 0.531878 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442018065 -389.442094574 -389.442094574 Force two-norm initial, final = 0.13579 1.35859e-07 Force max component initial, final = 0.123773 8.06187e-08 Final line search alpha, max atom move = 1 8.06187e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44257 | 0.44257 | 0.44257 | 0.0 | 83.21 Neigh | 0.013801 | 0.013801 | 0.013801 | 0.0 | 2.59 Comm | 0.017452 | 0.017452 | 0.017452 | 0.0 | 3.28 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.13 Other | | 0.05724 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792452 -389.45401 -389.45401 -31.06752 -27.828219 0.7177487 -66.09209 -389.45401 0 792500 -389.45408 -389.45408 -0.68171546 0.25329937 -0.47318099 -1.8252648 -389.45408 0 792600 -389.45409 -389.45409 -0.090633076 -0.21402398 -0.41482486 0.35694961 -389.45409 0 792700 -389.45409 -389.45409 -0.0041711602 -0.0029214368 0.0023016103 -0.011893654 -389.45409 0 792800 -389.45409 -389.45409 -0.0043456969 -0.0045551554 -0.0043290812 -0.004152854 -389.45409 0 792900 -389.45409 -389.45409 -0.00030764521 -0.00033694345 -0.0003100807 -0.00027591147 -389.45409 0 793000 -389.45409 -389.45409 -6.7143654e-08 -1.8395245e-07 8.9062617e-07 -9.0810469e-07 -389.45409 0 793041 -389.45409 -389.45409 -4.3778249e-08 7.9168315e-08 -3.6191447e-08 -1.7431162e-07 -389.45409 0 Loop time of 0.47286 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45401388 -389.454087088 -389.454087088 Force two-norm initial, final = 0.0875281 2.37736e-10 Force max component initial, final = 0.078549 2.07174e-10 Final line search alpha, max atom move = 1 2.07174e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.394 | 0.394 | 0.394 | 0.0 | 83.32 Neigh | 0.011238 | 0.011238 | 0.011238 | 0.0 | 2.38 Comm | 0.015688 | 0.015688 | 0.015688 | 0.0 | 3.32 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.13 Other | | 0.05116 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793041 -389.45382 -389.45382 -12.801773 -15.250201 -4.134992 -19.020124 -389.45382 0 793100 -389.45383 -389.45383 -0.30582577 -0.40707966 -0.20301587 -0.30738179 -389.45383 0 793200 -389.45383 -389.45383 -0.27440945 -0.26465052 -0.51931303 -0.039264794 -389.45383 0 793300 -389.45383 -389.45383 -0.2203796 -0.37200537 -0.30330568 0.014172242 -389.45383 0 793400 -389.45383 -389.45383 0.31249938 0.31260952 0.32676488 0.29812375 -389.45383 0 793500 -389.45383 -389.45383 0.0013002806 0.00076060078 0.0020925508 0.0010476903 -389.45383 0 793600 -389.45383 -389.45383 -1.4839062e-05 -5.2365803e-06 -3.3294038e-05 -5.9865667e-06 -389.45383 0 793700 -389.45383 -389.45383 9.4220288e-08 9.0638159e-08 9.5263506e-08 9.6759198e-08 -389.45383 0 793732 -389.45383 -389.45383 4.3484665e-09 5.0211601e-09 5.921364e-09 2.1028754e-09 -389.45383 0 Loop time of 0.569442 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453821249 -389.453825463 -389.453825463 Force two-norm initial, final = 0.0296081 1.60792e-11 Force max component initial, final = 0.0226034 7.03668e-12 Final line search alpha, max atom move = 1 7.03668e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48479 | 0.48479 | 0.48479 | 0.0 | 85.13 Neigh | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.29 Comm | 0.018432 | 0.018432 | 0.018432 | 0.0 | 3.24 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.14 Other | | 0.06367 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 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 : 793732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793732 -389.43594 -389.43594 -178.60798 -146.15551 -35.816018 -353.85241 -389.43594 0 793800 -389.43673 -389.43673 4.2699922 10.412192 11.060665 -8.6628806 -389.43673 0 793900 -389.43678 -389.43678 -0.13323659 -0.13881319 -0.27771362 0.016817031 -389.43678 0 794000 -389.43678 -389.43678 -0.57163892 -0.6800608 -0.34537324 -0.68948271 -389.43678 0 794100 -389.43678 -389.43678 0.2649088 0.2364087 0.26185681 0.29646088 -389.43678 0 794200 -389.43678 -389.43678 0.011769733 0.015608003 0.0065723603 0.013128836 -389.43678 0 794300 -389.43678 -389.43678 -0.00041366632 -0.00061973186 -0.0003998565 -0.00022141059 -389.43678 0 794400 -389.43678 -389.43678 -4.9310906e-06 0.00016401926 -3.9416553e-05 -0.00013939597 -389.43678 0 794500 -389.43678 -389.43678 7.0599355e-08 3.6990848e-08 1.3042524e-07 4.4381972e-08 -389.43678 0 794584 -389.43678 -389.43678 3.4800852e-08 5.4783139e-08 4.0480162e-08 9.1392552e-09 -389.43678 0 Loop time of 0.721714 on 1 procs for 852 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435935003 -389.436779401 -389.436779401 Force two-norm initial, final = 0.458785 8.54453e-11 Force max component initial, final = 0.420505 6.50803e-11 Final line search alpha, max atom move = 1 6.50803e-11 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59089 | 0.59089 | 0.59089 | 0.0 | 81.87 Neigh | 0.029117 | 0.029117 | 0.029117 | 0.0 | 4.03 Comm | 0.024121 | 0.024121 | 0.024121 | 0.0 | 3.34 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.14 Other | | 0.07644 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794584 -389.39488 -389.39488 -82.500893 -122.23614 -37.802857 -87.463682 -389.39488 0 794600 -389.39509 -389.39509 -1.4781388 -6.0471111 0.35461549 1.2580793 -389.39509 0 794700 -389.3951 -389.3951 -1.5025734 -0.26204986 -2.3181879 -1.9274824 -389.3951 0 794800 -389.3951 -389.3951 -0.73936209 -1.1472355 -1.2241497 0.153299 -389.3951 0 794900 -389.3951 -389.3951 -1.1927934 -1.3218601 -2.2697522 0.013232099 -389.3951 0 795000 -389.3951 -389.3951 0.02509055 0.1597047 -0.11618943 0.031756387 -389.3951 0 795100 -389.3951 -389.3951 0.0024073168 -0.0049209028 0.0048477136 0.0072951396 -389.3951 0 795200 -389.3951 -389.3951 2.9733348e-06 0.00011643249 1.0265307e-05 -0.00011777779 -389.3951 0 795300 -389.3951 -389.3951 -1.6797773e-08 2.4843496e-06 -4.3205288e-06 1.7857858e-06 -389.3951 0 795312 -389.3951 -389.3951 4.6647774e-08 2.8083888e-08 -1.1808316e-08 1.2366775e-07 -389.3951 0 Loop time of 0.609189 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394880683 -389.395098918 -389.395098918 Force two-norm initial, final = 0.193072 8.14836e-10 Force max component initial, final = 0.145216 1.77591e-10 Final line search alpha, max atom move = 1 1.77591e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51736 | 0.51736 | 0.51736 | 0.0 | 84.93 Neigh | 0.0043397 | 0.0043397 | 0.0043397 | 0.0 | 0.71 Comm | 0.019377 | 0.019377 | 0.019377 | 0.0 | 3.18 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.14 Other | | 0.06709 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 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 : 795312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795312 -389.32263 -389.32263 75.77019 -25.316877 -22.941936 275.56938 -389.32263 0 795400 -389.32453 -389.32453 0.74168886 0.36797693 0.9285494 0.92854026 -389.32453 0 795500 -389.32454 -389.32454 1.0770986 1.4454576 0.90244672 0.88339136 -389.32454 0 795600 -389.32454 -389.32454 0.049804303 0.14228275 -0.56547479 0.57260495 -389.32454 0 795700 -389.32454 -389.32454 0.028941131 0.0042973577 -0.022602394 0.10512843 -389.32454 0 795800 -389.32454 -389.32454 0.08179632 0.11570655 0.063411616 0.066270789 -389.32454 0 795900 -389.32454 -389.32454 0.070030197 0.02082625 0.10633231 0.082932035 -389.32454 0 796000 -389.32454 -389.32454 0.086475069 0.019288894 0.08496441 0.1551719 -389.32454 0 796100 -389.32454 -389.32454 -0.0016863851 -6.7431753e-06 -0.00044990918 -0.004602503 -389.32454 0 796152 -389.32454 -389.32454 9.4900984e-05 0.00010182933 -4.1457773e-05 0.0002243314 -389.32454 0 Loop time of 0.68175 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322632953 -389.324538562 -389.324538562 Force two-norm initial, final = 0.368528 3.72347e-07 Force max component initial, final = 0.32734 2.66436e-07 Final line search alpha, max atom move = 1 2.66436e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57134 | 0.57134 | 0.57134 | 0.0 | 83.80 Neigh | 0.014299 | 0.014299 | 0.014299 | 0.0 | 2.10 Comm | 0.022057 | 0.022057 | 0.022057 | 0.0 | 3.24 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.13 Other | | 0.073 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796152 -389.226 -389.226 224.88814 88.244269 25.293044 561.12711 -389.226 0 796200 -389.2308 -389.2308 -17.408608 -10.292343 9.1099692 -51.043452 -389.2308 0 796300 -389.23092 -389.23092 0.09081631 0.024625539 0.32744746 -0.079624074 -389.23092 0 796400 -389.23092 -389.23092 -0.35932632 -0.80002517 -0.7584905 0.48053669 -389.23092 0 796500 -389.23092 -389.23092 -0.039370741 -0.045038917 -0.029689541 -0.043383765 -389.23092 0 796600 -389.23092 -389.23092 0.0057931135 0.013629439 -0.021852141 0.025602042 -389.23092 0 796700 -389.23092 -389.23092 -1.7052874e-05 -0.00032764711 8.5766301e-06 0.00026791185 -389.23092 0 796800 -389.23092 -389.23092 -0.00011871993 -0.00011517739 -0.00012762129 -0.0001133611 -389.23092 0 796900 -389.23092 -389.23092 9.021674e-08 5.7630478e-07 -1.7702667e-07 -1.2862789e-07 -389.23092 0 796969 -389.23092 -389.23092 1.2060042e-07 1.3605363e-07 1.1638704e-07 1.093606e-07 -389.23092 0 Loop time of 0.684171 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226000984 -389.230924554 -389.230924554 Force two-norm initial, final = 0.721527 2.72838e-10 Force max component initial, final = 0.666627 1.61721e-10 Final line search alpha, max atom move = 1 1.61721e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55101 | 0.55101 | 0.55101 | 0.0 | 80.54 Neigh | 0.038718 | 0.038718 | 0.038718 | 0.0 | 5.66 Comm | 0.023178 | 0.023178 | 0.023178 | 0.0 | 3.39 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.13 Other | | 0.07026 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796969 -389.11703 -389.11703 353.95612 206.7948 87.645429 767.42813 -389.11703 0 797000 -389.12452 -389.12452 57.484427 89.771431 131.66805 -48.9862 -389.12452 0 797100 -389.12513 -389.12513 -6.886939 -10.07417 -9.4923627 -1.0942839 -389.12513 0 797200 -389.12514 -389.12514 -0.15005668 0.28683681 -0.33304111 -0.40396576 -389.12514 0 797300 -389.12514 -389.12514 0.52975835 0.81053166 0.49576895 0.28297443 -389.12514 0 797400 -389.12514 -389.12514 0.024029448 0.024634336 0.022875381 0.024578626 -389.12514 0 797500 -389.12514 -389.12514 -0.0019834872 -0.0011249861 0.0016927864 -0.0065182617 -389.12514 0 797512 -389.12514 -389.12514 -0.003777377 -0.0069147327 -0.02644785 0.022030452 -389.12514 0 Loop time of 0.483451 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117032405 -389.125143026 -389.125143026 Force two-norm initial, final = 1.00077 4.2631e-05 Force max component initial, final = 0.912032 3.14465e-05 Final line search alpha, max atom move = 1 3.14465e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37936 | 0.37936 | 0.37936 | 0.0 | 78.47 Neigh | 0.03738 | 0.03738 | 0.03738 | 0.0 | 7.73 Comm | 0.016826 | 0.016826 | 0.016826 | 0.0 | 3.48 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.13 Other | | 0.04915 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797512 -389.00605 -389.00605 366.31708 172.03792 80.004112 846.90921 -389.00605 0 797600 -389.01448 -389.01448 -21.928917 -1.4972184 -42.486196 -21.803337 -389.01448 0 797700 -389.01457 -389.01457 1.9449852 0.46500487 -0.65105651 6.0210073 -389.01457 0 797800 -389.01457 -389.01457 0.10193388 -0.1110547 0.30554063 0.11131572 -389.01457 0 797900 -389.01457 -389.01457 0.25530696 0.29231726 0.20331547 0.27028817 -389.01457 0 798000 -389.01457 -389.01457 0.017020624 0.039364464 -0.004032072 0.01572948 -389.01457 0 798100 -389.01457 -389.01457 -5.833075e-05 -0.00023273991 -2.748147e-05 8.522913e-05 -389.01457 0 798200 -389.01457 -389.01457 -3.8502738e-07 -1.4320377e-05 1.8132892e-05 -4.9675974e-06 -389.01457 0 798296 -389.01457 -389.01457 1.4372583e-08 -1.3218991e-07 -8.2345771e-08 2.5765343e-07 -389.01457 0 Loop time of 0.662762 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006049544 -389.014573788 -389.014573788 Force two-norm initial, final = 1.08232 4.34589e-10 Force max component initial, final = 1.00708 3.06353e-10 Final line search alpha, max atom move = 1 3.06353e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54315 | 0.54315 | 0.54315 | 0.0 | 81.95 Neigh | 0.024825 | 0.024825 | 0.024825 | 0.0 | 3.75 Comm | 0.022448 | 0.022448 | 0.022448 | 0.0 | 3.39 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.13 Other | | 0.0713 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 63 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798296 -388.89375 -388.89375 438.29199 306.05237 136.17032 872.65328 -388.89375 0 798300 -388.89672 -388.89672 -255.18144 -629.46262 -847.7578 711.67609 -388.89672 0 798400 -388.90343 -388.90343 -2.3157617 1.1457464 -5.8420172 -2.2510142 -388.90343 0 798500 -388.90359 -388.90359 -0.26458147 0.57131769 -0.78599238 -0.57906973 -388.90359 0 798600 -388.90359 -388.90359 -0.11986082 -0.088346978 0.080377327 -0.3516128 -388.90359 0 798700 -388.90359 -388.90359 0.0028707673 -0.014617152 -0.023611472 0.046840926 -388.90359 0 798800 -388.90359 -388.90359 0.00072290703 0.002610268 -0.0013045477 0.00086300081 -388.90359 0 798900 -388.90359 -388.90359 -0.00090287051 -0.00099611851 -0.00087835922 -0.00083413382 -388.90359 0 799000 -388.90359 -388.90359 -1.2013366e-08 -7.6178494e-07 1.2658622e-06 -5.4011731e-07 -388.90359 0 799100 -388.90359 -388.90359 -1.3849329e-09 -3.1633016e-09 2.5115309e-09 -3.5030281e-09 -388.90359 0 799118 -388.90359 -388.90359 -2.4773567e-09 -6.4807893e-09 1.0731131e-09 -2.0243939e-09 -388.90359 0 Loop time of 0.709039 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893752532 -388.903588561 -388.903588561 Force two-norm initial, final = 1.16442 1.80796e-11 Force max component initial, final = 1.03822 7.71558e-12 Final line search alpha, max atom move = 1 7.71558e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58372 | 0.58372 | 0.58372 | 0.0 | 82.33 Neigh | 0.024109 | 0.024109 | 0.024109 | 0.0 | 3.40 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 3.33 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.13 Other | | 0.07645 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 66 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799118 -388.79103 -388.79103 466.40532 333.38954 163.67923 902.14719 -388.79103 0 799200 -388.80195 -388.80195 -2.0608344 -2.825615 1.0813528 -4.438241 -388.80195 0 799300 -388.80223 -388.80223 -1.7032631 -15.700425 -0.045233044 10.635869 -388.80223 0 799400 -388.80224 -388.80224 0.66878527 0.81535221 0.74750792 0.44349568 -388.80224 0 799500 -388.80224 -388.80224 0.20576646 1.0914623 0.16276218 -0.63692509 -388.80224 0 799583 -388.80224 -388.80224 0.00012029655 0.00054247321 -0.00061765896 0.00043607538 -388.80224 0 Loop time of 0.433841 on 1 procs for 465 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 = -388.791027859 -388.802235771 -388.802235771 Force two-norm initial, final = 1.21052 3.76887e-06 Force max component initial, final = 1.07402 8.74738e-07 Final line search alpha, max atom move = 1 8.74738e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32886 | 0.32886 | 0.32886 | 0.0 | 75.80 Neigh | 0.045303 | 0.045303 | 0.045303 | 0.0 | 10.44 Comm | 0.015797 | 0.015797 | 0.015797 | 0.0 | 3.64 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.12 Other | | 0.04329 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 111 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799583 -388.78902 -388.78902 6.4067742 -30.443755 -5.3114215 54.975499 -388.78902 0 799600 -388.7891 -388.7891 4.4355394 3.8413998 3.9547521 5.5104663 -388.7891 0 799700 -388.78912 -388.78912 -0.0090143084 -0.32706314 0.62115933 -0.32113911 -388.78912 0 799800 -388.78912 -388.78912 0.016201989 0.31310316 -0.33869466 0.074197476 -388.78912 0 799900 -388.78912 -388.78912 0.076956491 0.33310036 -0.00092586436 -0.10130502 -388.78912 0 800000 -388.78912 -388.78912 0.00040367775 -4.6001736e-05 -0.0071383354 0.0083953703 -388.78912 0 800086 -388.78912 -388.78912 -0.00044067839 -0.0074471091 0.0050707931 0.0010542808 -388.78912 0 Loop time of 0.421228 on 1 procs for 503 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.789022657 -388.789116538 -388.789116538 Force two-norm initial, final = 0.0811562 1.08415e-05 Force max component initial, final = 0.065502 8.87389e-06 Final line search alpha, max atom move = 1 8.87389e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34633 | 0.34633 | 0.34633 | 0.0 | 82.22 Neigh | 0.014936 | 0.014936 | 0.014936 | 0.0 | 3.55 Comm | 0.014114 | 0.014114 | 0.014114 | 0.0 | 3.35 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.17 Other | | 0.04505 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800086 -388.68943 -388.68943 474.43706 374.29075 171.93111 877.08931 -388.68943 0 800100 -388.69897 -388.69897 47.73231 30.399282 23.629476 89.168173 -388.69897 0 800200 -388.70221 -388.70221 -51.542478 -33.525396 -78.92342 -42.178619 -388.70221 0 800300 -388.70242 -388.70242 4.0485757 -6.9565761 16.765585 2.3367182 -388.70242 0 800400 -388.70245 -388.70245 0.031186598 0.076505929 0.0020596137 0.014994251 -388.70245 0 800500 -388.70245 -388.70245 0.04213552 -0.091616343 0.061168613 0.15685429 -388.70245 0 800600 -388.70245 -388.70245 -0.0011602281 -0.00096971051 -0.0018814643 -0.00062950957 -388.70245 0 800700 -388.70245 -388.70245 -1.8351449e-05 0.00016469331 -0.00035166085 0.00013191319 -388.70245 0 800800 -388.70245 -388.70245 9.536718e-08 -7.8890714e-07 -4.4072137e-07 1.5157301e-06 -388.70245 0 800900 -388.70245 -388.70245 2.5964005e-08 2.839109e-08 3.1828449e-08 1.7672476e-08 -388.70245 0 800963 -388.70245 -388.70245 -8.2590063e-10 -1.4678865e-09 -1.9249571e-09 9.1514172e-10 -388.70245 0 Loop time of 0.769365 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.689426681 -388.702450444 -388.702450444 Force two-norm initial, final = 1.19859 5.01911e-12 Force max component initial, final = 1.04507 2.29602e-12 Final line search alpha, max atom move = 1 2.29602e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61183 | 0.61183 | 0.61183 | 0.0 | 79.52 Neigh | 0.050382 | 0.050382 | 0.050382 | 0.0 | 6.55 Comm | 0.026482 | 0.026482 | 0.026482 | 0.0 | 3.44 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.13 Other | | 0.07951 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800963 -388.62788 -388.62788 447.67452 408.00249 211.08406 723.93699 -388.62788 0 801000 -388.64024 -388.64024 20.244822 12.543966 17.122675 31.067824 -388.64024 0 801100 -388.6442 -388.6442 -4.7886112 21.960765 -21.368694 -14.957904 -388.6442 0 801200 -388.64459 -388.64459 -2.0036784 -5.8242258 -6.477003 6.2901937 -388.64459 0 801300 -388.64462 -388.64462 -1.0850149 -1.6414738 -0.49596872 -1.1176023 -388.64462 0 801400 -388.64462 -388.64462 0.12370712 0.12224803 0.10704123 0.1418321 -388.64462 0 801500 -388.64462 -388.64462 0.22712439 0.39381479 -0.17755797 0.46511634 -388.64462 0 801600 -388.64462 -388.64462 0.021739062 0.014515991 0.042787136 0.0079140585 -388.64462 0 801700 -388.64462 -388.64462 0.0040662591 0.0050746786 0.0028631344 0.0042609644 -388.64462 0 801800 -388.64462 -388.64462 6.5259088e-06 8.5349195e-06 5.1012203e-06 5.9415866e-06 -388.64462 0 801900 -388.64462 -388.64462 -1.9482625e-08 3.3002493e-08 -1.3748836e-08 -7.7701534e-08 -388.64462 0 801910 -388.64462 -388.64462 -1.7044573e-08 -1.4911291e-08 -1.5999736e-08 -2.022269e-08 -388.64462 0 Loop time of 0.876393 on 1 procs for 947 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627876264 -388.64462174 -388.64462174 Force two-norm initial, final = 1.05871 4.6366e-11 Force max component initial, final = 0.863488 2.41113e-11 Final line search alpha, max atom move = 1 2.41113e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66447 | 0.66447 | 0.66447 | 0.0 | 75.82 Neigh | 0.091438 | 0.091438 | 0.091438 | 0.0 | 10.43 Comm | 0.031711 | 0.031711 | 0.031711 | 0.0 | 3.62 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.12 Other | | 0.08751 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14208 Ave neighs/atom = 122.483 Neighbor list builds = 231 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801910 -388.60467 -388.60467 278.31552 342.8256 103.67298 388.44797 -388.60467 0 802000 -388.6161 -388.6161 6.3189234 -5.1533693 21.936516 2.1736241 -388.6161 0 802100 -388.61682 -388.61682 -4.1273098 -1.8600212 -9.3450716 -1.1768367 -388.61682 0 802200 -388.61683 -388.61683 -1.2228119 -2.2848105 -0.31513105 -1.0684943 -388.61683 0 802300 -388.61684 -388.61684 3.5711328 5.0580136 4.3624006 1.2929843 -388.61684 0 802400 -388.61684 -388.61684 0.25910877 0.18419265 0.20462391 0.38850974 -388.61684 0 802500 -388.61684 -388.61684 0.48359244 1.2587907 0.33936503 -0.14737838 -388.61684 0 802600 -388.61684 -388.61684 0.2403109 0.27129309 0.31699568 0.13264393 -388.61684 0 802700 -388.61684 -388.61684 0.0131602 0.20817588 -0.14941182 -0.019283457 -388.61684 0 802800 -388.61684 -388.61684 0.0025297641 -0.00043777371 0.026944276 -0.01891721 -388.61684 0 802806 -388.61684 -388.61684 0.00051869331 -0.00097063401 0.0029890025 -0.00046228852 -388.61684 0 Loop time of 0.785984 on 1 procs for 896 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604669279 -388.616836966 -388.616836966 Force two-norm initial, final = 0.659683 4.73489e-06 Force max component initial, final = 0.464161 3.5784e-06 Final line search alpha, max atom move = 1 3.5784e-06 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63649 | 0.63649 | 0.63649 | 0.0 | 80.98 Neigh | 0.038265 | 0.038265 | 0.038265 | 0.0 | 4.87 Comm | 0.026745 | 0.026745 | 0.026745 | 0.0 | 3.40 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.03 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.13 Other | | 0.08321 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802806 -388.60475 -388.60475 421.93035 470.54588 146.81546 648.4297 -388.60475 0 802900 -388.62249 -388.62249 27.58348 4.6416554 23.77228 54.336504 -388.62249 0 803000 -388.62403 -388.62403 -0.28934365 -1.5217287 1.0553752 -0.40167745 -388.62403 0 803100 -388.62417 -388.62417 0.72900621 2.9267059 2.6127859 -3.3524731 -388.62417 0 803200 -388.62417 -388.62417 -4.0125414 -2.2061127 -3.9037636 -5.9277479 -388.62417 0 803300 -388.62417 -388.62417 -0.36983366 -0.56394367 -0.38825539 -0.15730192 -388.62417 0 803400 -388.62417 -388.62417 -0.056929649 -0.16884188 -0.33224981 0.33030274 -388.62417 0 803500 -388.62417 -388.62417 -0.055040872 0.07086972 -0.10463266 -0.13135967 -388.62417 0 803600 -388.62417 -388.62417 0.016350261 0.014907069 0.016546099 0.017597616 -388.62417 0 803700 -388.62417 -388.62417 2.0555324e-06 -9.4089813e-05 0.00030554618 -0.00020528977 -388.62417 0 803800 -388.62417 -388.62417 1.9304829e-06 3.6071609e-06 -2.8257017e-06 5.0099894e-06 -388.62417 0 803804 -388.62417 -388.62417 2.0556481e-05 1.9368574e-05 2.2125594e-05 2.0175274e-05 -388.62417 0 Loop time of 0.899044 on 1 procs for 998 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604754665 -388.624169377 -388.624169377 Force two-norm initial, final = 0.992227 4.27772e-08 Force max component initial, final = 0.776099 2.65508e-08 Final line search alpha, max atom move = 1 2.65508e-08 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69781 | 0.69781 | 0.69781 | 0.0 | 77.62 Neigh | 0.076717 | 0.076717 | 0.076717 | 0.0 | 8.53 Comm | 0.031658 | 0.031658 | 0.031658 | 0.0 | 3.52 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.13 Other | | 0.09149 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803804 -388.64568 -388.64568 233.08021 287.26287 70.392007 341.58574 -388.64568 0 803900 -388.64793 -388.64793 3.0406761 7.4176032 -1.272106 2.9765311 -388.64793 0 804000 -388.64802 -388.64802 1.1490469 1.2276722 1.2676022 0.95186619 -388.64802 0 804100 -388.64803 -388.64803 1.0005154 1.1866138 0.86394562 0.95098669 -388.64803 0 804200 -388.64803 -388.64803 -0.11372314 -0.20828454 0.076860943 -0.20974583 -388.64803 0 804300 -388.64803 -388.64803 -0.20045778 -0.094863722 -0.29270963 -0.21379998 -388.64803 0 804400 -388.64803 -388.64803 -0.073295612 -0.19012315 -0.0012561295 -0.028507559 -388.64803 0 804500 -388.64803 -388.64803 -0.0054206643 -0.0052212229 -0.0075979305 -0.0034428394 -388.64803 0 804600 -388.64803 -388.64803 -5.9329007e-05 -0.0005293475 0.00024539168 0.00010596881 -388.64803 0 804641 -388.64803 -388.64803 2.0414045e-05 3.7063814e-05 2.70372e-05 -2.8588782e-06 -388.64803 0 Loop time of 0.702073 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645683488 -388.648026108 -388.648026108 Force two-norm initial, final = 0.550259 8.01539e-08 Force max component initial, final = 0.409793 4.44803e-08 Final line search alpha, max atom move = 1 4.44803e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56717 | 0.56717 | 0.56717 | 0.0 | 80.79 Neigh | 0.036007 | 0.036007 | 0.036007 | 0.0 | 5.13 Comm | 0.024011 | 0.024011 | 0.024011 | 0.0 | 3.42 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.14 Other | | 0.07372 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 92 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804641 -388.66388 -388.66388 140.92381 165.2814 48.330048 209.16 -388.66388 0 804700 -388.66461 -388.66461 -1.8610525 0.95734502 -4.0980812 -2.4424215 -388.66461 0 804800 -388.66466 -388.66466 0.74896895 0.24292956 1.4615539 0.5424234 -388.66466 0 804900 -388.66466 -388.66466 -0.17932825 -0.052751421 -0.43536751 -0.049865805 -388.66466 0 805000 -388.66466 -388.66466 -0.025016519 -0.0555885 -0.029067561 0.0096065029 -388.66466 0 805100 -388.66466 -388.66466 0.0011417 -0.011923674 0.030559433 -0.01521066 -388.66466 0 805108 -388.66466 -388.66466 0.0015137896 0.0015625718 0.0012936451 0.0016851518 -388.66466 0 Loop time of 0.378953 on 1 procs for 467 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.663879251 -388.664656832 -388.664656832 Force two-norm initial, final = 0.33008 5.76314e-06 Force max component initial, final = 0.251072 2.023e-06 Final line search alpha, max atom move = 1 2.023e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30469 | 0.30469 | 0.30469 | 0.0 | 80.40 Neigh | 0.021169 | 0.021169 | 0.021169 | 0.0 | 5.59 Comm | 0.013054 | 0.013054 | 0.013054 | 0.0 | 3.44 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.12 Other | | 0.03948 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805108 -388.67036 -388.67036 51.046852 60.374831 17.776498 74.989227 -388.67036 0 805200 -388.67045 -388.67045 -0.49086994 -1.3683034 -0.20223017 0.09792371 -388.67045 0 805300 -388.67045 -388.67045 0.21245886 0.17698123 0.2369661 0.22342926 -388.67045 0 805400 -388.67045 -388.67045 0.00013468265 0.00020984512 1.7976622e-05 0.00017622621 -388.67045 0 805500 -388.67045 -388.67045 -4.6393275e-05 0.00012739766 -0.00017764266 -8.8934822e-05 -388.67045 0 805600 -388.67045 -388.67045 3.7547683e-07 1.6464025e-07 5.1909985e-07 4.4269041e-07 -388.67045 0 805691 -388.67045 -388.67045 -4.4527797e-09 -2.8069395e-09 -6.3281356e-09 -4.2232639e-09 -388.67045 0 Loop time of 0.500662 on 1 procs for 583 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.670358358 -388.670453639 -388.670453639 Force two-norm initial, final = 0.119255 1.13068e-11 Force max component initial, final = 0.0900457 7.5997e-12 Final line search alpha, max atom move = 1 7.5997e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41919 | 0.41919 | 0.41919 | 0.0 | 83.73 Neigh | 0.0081675 | 0.0081675 | 0.0081675 | 0.0 | 1.63 Comm | 0.016494 | 0.016494 | 0.016494 | 0.0 | 3.29 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.13 Other | | 0.05607 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805691 -388.66384 -388.66384 -55.416399 -66.190201 -19.165712 -80.893285 -388.66384 0 805700 -388.6639 -388.6639 -56.759551 -57.989833 -53.533978 -58.754841 -388.6639 0 805800 -388.66395 -388.66395 -0.37028873 0.21896439 -0.7267316 -0.60309897 -388.66395 0 805900 -388.66395 -388.66395 0.14579028 0.096929314 0.17461339 0.16582814 -388.66395 0 806000 -388.66395 -388.66395 0.11415861 0.25197325 0.065353205 0.025149366 -388.66395 0 806100 -388.66395 -388.66395 -0.0028098694 -0.0022632225 -0.0018612401 -0.0043051456 -388.66395 0 806113 -388.66395 -388.66395 0.00070800592 0.0057896387 -0.0032520305 -0.00041359052 -388.66395 0 Loop time of 0.349163 on 1 procs for 422 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.663839426 -388.663953731 -388.663953731 Force two-norm initial, final = 0.129421 1.48956e-05 Force max component initial, final = 0.0971464 6.95236e-06 Final line search alpha, max atom move = 1 6.95236e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29156 | 0.29156 | 0.29156 | 0.0 | 83.50 Neigh | 0.0073602 | 0.0073602 | 0.0073602 | 0.0 | 2.11 Comm | 0.011558 | 0.011558 | 0.011558 | 0.0 | 3.31 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.14 Other | | 0.0381 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806113 -388.64602 -388.64602 -138.3268 -165.7841 -46.944786 -202.25152 -388.64602 0 806200 -388.64678 -388.64678 3.4717084 6.3211035 3.2255101 0.86851165 -388.64678 0 806300 -388.64679 -388.64679 1.8788619 1.5206123 2.9408346 1.1751387 -388.64679 0 806400 -388.64679 -388.64679 1.4446498 1.819248 0.68657744 1.8281239 -388.64679 0 806500 -388.64679 -388.64679 -0.0069786762 -0.044306879 0.0047166706 0.01865418 -388.64679 0 806600 -388.64679 -388.64679 0.011973096 0.013537761 0.011318735 0.011062793 -388.64679 0 806700 -388.64679 -388.64679 0.00055307302 0.0013140379 0.00095041765 -0.00060523649 -388.64679 0 806800 -388.64679 -388.64679 0.0017635163 0.001520274 0.0058463159 -0.0020760408 -388.64679 0 806900 -388.64679 -388.64679 -1.6974849e-06 -5.7116703e-05 5.002313e-05 2.0011189e-06 -388.64679 0 Loop time of 0.640046 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.646015203 -388.646790817 -388.646790817 Force two-norm initial, final = 0.32357 9.13696e-08 Force max component initial, final = 0.242857 6.85693e-08 Final line search alpha, max atom move = 1 6.85693e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53582 | 0.53582 | 0.53582 | 0.0 | 83.72 Neigh | 0.014226 | 0.014226 | 0.014226 | 0.0 | 2.22 Comm | 0.020845 | 0.020845 | 0.020845 | 0.0 | 3.26 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.13 Other | | 0.06817 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806900 -388.62064 -388.62064 -201.33917 -236.64399 -68.399061 -298.97445 -388.62064 0 807000 -388.62271 -388.62271 6.7752927 3.960219 7.748674 8.6169852 -388.62271 0 807100 -388.62275 -388.62275 -0.79233392 -1.6870578 -1.2703563 0.58041227 -388.62275 0 807200 -388.62276 -388.62276 -0.23943811 -0.2608101 -0.40122489 -0.05627934 -388.62276 0 807300 -388.62276 -388.62276 -0.014339803 -0.019518351 -0.020590387 -0.0029106703 -388.62276 0 807400 -388.62276 -388.62276 0.00070619549 8.774523e-05 -0.00012999204 0.0021608333 -388.62276 0 807500 -388.62276 -388.62276 0.00045993378 0.00023773729 0.00049758559 0.00064447845 -388.62276 0 807526 -388.62276 -388.62276 0.00094727742 0.00084513523 0.00062928453 0.0013674125 -388.62276 0 Loop time of 0.540017 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620641668 -388.622755513 -388.622755513 Force two-norm initial, final = 0.471989 2.07934e-06 Force max component initial, final = 0.358875 1.64111e-06 Final line search alpha, max atom move = 1 1.64111e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42711 | 0.42711 | 0.42711 | 0.0 | 79.09 Neigh | 0.03801 | 0.03801 | 0.03801 | 0.0 | 7.04 Comm | 0.018844 | 0.018844 | 0.018844 | 0.0 | 3.49 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.12 Other | | 0.05526 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807526 -388.5994 -388.5994 -414.93128 -545.51571 -169.24996 -530.02818 -388.5994 0 807600 -388.61054 -388.61054 -51.320452 77.930702 -150.45553 -81.436529 -388.61054 0 807700 -388.61451 -388.61451 9.0018176 -2.1479377 28.147438 1.0059528 -388.61451 0 807800 -388.61486 -388.61486 4.0861441 4.6887098 4.4231898 3.1465326 -388.61486 0 807900 -388.61487 -388.61487 -2.2422367 -2.7921646 -1.7977858 -2.1367595 -388.61487 0 808000 -388.61487 -388.61487 -0.43376669 -1.0397065 0.005067751 -0.2666613 -388.61487 0 808100 -388.61487 -388.61487 -0.089076629 -0.13194752 0.024168838 -0.15945121 -388.61487 0 808200 -388.61487 -388.61487 -0.077665132 -0.034763683 -0.21355383 0.015322121 -388.61487 0 808300 -388.61487 -388.61487 0.0040056057 -0.0025011936 0.0052533775 0.0092646334 -388.61487 0 808400 -388.61487 -388.61487 9.5384994e-05 9.0571278e-05 -2.683106e-05 0.00022241476 -388.61487 0 808500 -388.61487 -388.61487 -3.0451564e-06 -6.9567156e-06 -3.3764162e-06 1.1976625e-06 -388.61487 0 808600 -388.61487 -388.61487 -1.5096337e-07 1.3126786e-07 6.3288553e-07 -1.2170435e-06 -388.61487 0 808700 -388.61487 -388.61487 -4.7210067e-10 1.5347381e-07 -8.8559782e-09 -1.4603414e-07 -388.61487 0 808800 -388.61487 -388.61487 2.0787714e-08 1.9182741e-08 4.4121632e-09 3.8768238e-08 -388.61487 0 808896 -388.61487 -388.61487 3.0998223e-09 3.4178648e-09 9.8716457e-09 -3.9900436e-09 -388.61487 0 Loop time of 1.13367 on 1 procs for 1370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599404753 -388.61487042 -388.61487042 Force two-norm initial, final = 0.946414 1.45892e-11 Force max component initial, final = 0.654401 1.18045e-11 Final line search alpha, max atom move = 1 1.18045e-11 Iterations, force evaluations = 1370 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92685 | 0.92685 | 0.92685 | 0.0 | 81.76 Neigh | 0.049578 | 0.049578 | 0.049578 | 0.0 | 4.37 Comm | 0.037581 | 0.037581 | 0.037581 | 0.0 | 3.32 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.13 Other | | 0.1179 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808896 -388.63477 -388.63477 -405.71555 -377.32482 -140.57314 -699.24868 -388.63477 0 808900 -388.63712 -388.63712 -923.36515 -1011.7476 -1466.4694 -291.87849 -388.63712 0 809000 -388.64957 -388.64957 -175.95832 -167.39123 -78.883999 -281.59974 -388.64957 0 809100 -388.64996 -388.64996 0.74281031 1.4638158 0.49001315 0.27460195 -388.64996 0 809200 -388.64997 -388.64997 0.87088205 0.54201868 0.97869106 1.0919364 -388.64997 0 809300 -388.64997 -388.64997 1.2601627 1.566779 0.90965044 1.3040586 -388.64997 0 809400 -388.64997 -388.64997 0.025296173 0.02111216 0.035204747 0.019571613 -388.64997 0 809500 -388.64997 -388.64997 0.011058065 0.015924589 0.045434016 -0.02818441 -388.64997 0 809600 -388.64997 -388.64997 0.0001535081 -0.00018587184 -7.9752713e-05 0.00072614886 -388.64997 0 809635 -388.64997 -388.64997 0.00077822577 -0.0016529402 0.0070305776 -0.0030429602 -388.64997 0 Loop time of 0.616044 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.634769196 -388.649974072 -388.649974072 Force two-norm initial, final = 0.985798 1.09893e-05 Force max component initial, final = 0.836367 8.39635e-06 Final line search alpha, max atom move = 1 8.39635e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48535 | 0.48535 | 0.48535 | 0.0 | 78.79 Neigh | 0.047101 | 0.047101 | 0.047101 | 0.0 | 7.65 Comm | 0.021445 | 0.021445 | 0.021445 | 0.0 | 3.48 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.12 Other | | 0.06124 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809635 -388.69589 -388.69589 -453.98634 -398.39865 -177.64825 -785.91213 -388.69589 0 809700 -388.70953 -388.70953 32.937929 -0.12991084 81.335215 17.608482 -388.70953 0 809800 -388.71047 -388.71047 4.8606317 0.13427929 8.6721565 5.7754594 -388.71047 0 809900 -388.71048 -388.71048 -0.39698662 -1.6945937 1.4521376 -0.94850372 -388.71048 0 810000 -388.71049 -388.71049 -0.066810628 -0.15708591 -0.012938517 -0.03040746 -388.71049 0 810100 -388.71049 -388.71049 -0.043556307 -0.3747302 -0.093603258 0.33766454 -388.71049 0 810200 -388.71049 -388.71049 -0.00040288872 -0.00043863024 -0.00038959245 -0.00038044347 -388.71049 0 810300 -388.71049 -388.71049 -4.0416149e-05 -3.8269732e-05 -5.456265e-05 -2.8416064e-05 -388.71049 0 810400 -388.71049 -388.71049 7.9537221e-07 6.9661143e-07 7.5253286e-07 9.3697235e-07 -388.71049 0 810460 -388.71049 -388.71049 -8.9807874e-09 -7.070962e-09 -1.864165e-08 -1.22975e-09 -388.71049 0 Loop time of 0.691128 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.695885117 -388.710485424 -388.710485424 Force two-norm initial, final = 1.10044 3.86514e-11 Force max component initial, final = 0.938745 2.22368e-11 Final line search alpha, max atom move = 1 2.22368e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56529 | 0.56529 | 0.56529 | 0.0 | 81.79 Neigh | 0.029424 | 0.029424 | 0.029424 | 0.0 | 4.26 Comm | 0.022889 | 0.022889 | 0.022889 | 0.0 | 3.31 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.13 Other | | 0.07245 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810460 -388.78532 -388.78532 -385.18023 -343.83797 -195.6647 -616.03802 -388.78532 0 810500 -388.7956 -388.7956 -98.585341 -152.52115 -25.991107 -117.24377 -388.7956 0 810600 -388.79695 -388.79695 -5.8746819 -10.871828 -11.482685 4.730468 -388.79695 0 810700 -388.79697 -388.79697 -0.5991227 -2.2094699 0.07635287 0.33574895 -388.79697 0 810800 -388.79697 -388.79697 -0.030443187 -0.042444013 -0.038519685 -0.010365863 -388.79697 0 810900 -388.79697 -388.79697 0.23790039 0.2265802 0.28504405 0.20207692 -388.79697 0 811000 -388.79697 -388.79697 0.00069225665 0.00071229376 0.00053533151 0.00082914467 -388.79697 0 811076 -388.79697 -388.79697 -0.0001337643 0.00026389686 -0.00012227989 -0.00054290987 -388.79697 0 Loop time of 0.53868 on 1 procs for 616 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.78531919 -388.796973372 -388.796973372 Force two-norm initial, final = 0.908803 7.37023e-07 Force max component initial, final = 0.734887 6.47646e-07 Final line search alpha, max atom move = 1 6.47646e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42605 | 0.42605 | 0.42605 | 0.0 | 79.09 Neigh | 0.038114 | 0.038114 | 0.038114 | 0.0 | 7.08 Comm | 0.018716 | 0.018716 | 0.018716 | 0.0 | 3.47 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.13 Other | | 0.055 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811076 -388.88952 -388.88952 -302.90438 -207.14854 -143.43241 -558.1322 -388.88952 0 811100 -388.89819 -388.89819 -243.92058 -88.397127 -331.43667 -311.92796 -388.89819 0 811200 -388.90068 -388.90068 8.400667 0.30926295 17.748299 7.1444389 -388.90068 0 811300 -388.90077 -388.90077 0.55503973 3.4025529 -2.4703987 0.73296496 -388.90077 0 811400 -388.90078 -388.90078 -1.3309174 -1.6100353 -1.1971551 -1.1855617 -388.90078 0 811500 -388.90078 -388.90078 -0.065801906 -0.015986531 -0.22779345 0.046374261 -388.90078 0 811600 -388.90078 -388.90078 -0.1440255 -0.15475805 -0.10343068 -0.17388777 -388.90078 0 811700 -388.90078 -388.90078 -0.021128241 0.001819854 -0.0075479671 -0.05765661 -388.90078 0 811800 -388.90078 -388.90078 0.0038602037 0.0045943358 0.0033904046 0.0035958707 -388.90078 0 811860 -388.90078 -388.90078 -0.00029812905 -0.001339345 0.0010017788 -0.00055682098 -388.90078 0 Loop time of 0.703489 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.889521544 -388.900775821 -388.900775821 Force two-norm initial, final = 0.774738 2.24458e-06 Force max component initial, final = 0.665133 1.59426e-06 Final line search alpha, max atom move = 1 1.59426e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55374 | 0.55374 | 0.55374 | 0.0 | 78.71 Neigh | 0.051604 | 0.051604 | 0.051604 | 0.0 | 7.34 Comm | 0.024548 | 0.024548 | 0.024548 | 0.0 | 3.49 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.13 Other | | 0.07253 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811860 -389.0122 -389.0122 -445.20098 -305.5489 -147.7138 -882.34024 -389.0122 0 811900 -389.0245 -389.0245 -170.34053 -255.94742 -82.366127 -172.70803 -389.0245 0 812000 -389.02623 -389.02623 -1.9797706 -1.9506985 -1.9094882 -2.0791251 -389.02623 0 812100 -389.02624 -389.02624 2.1021719 1.167015 1.7639065 3.3755941 -389.02624 0 812200 -389.02624 -389.02624 0.57968935 -0.71000039 1.7578585 0.69120991 -389.02624 0 812300 -389.02624 -389.02624 -0.0002351819 -0.27963432 0.29498983 -0.01606106 -389.02624 0 812400 -389.02624 -389.02624 8.8064596e-05 2.4678432e-05 -0.00028932672 0.00052884207 -389.02624 0 812500 -389.02624 -389.02624 2.1462094e-07 8.8510997e-05 -1.9688829e-05 -6.8178305e-05 -389.02624 0 812600 -389.02624 -389.02624 -1.9468343e-05 -3.6274926e-05 6.1546789e-06 -2.8284781e-05 -389.02624 0 812700 -389.02624 -389.02624 1.4569108e-07 9.5677374e-08 9.4195089e-08 2.4720077e-07 -389.02624 0 812718 -389.02624 -389.02624 5.0888983e-08 6.0362571e-08 4.4374521e-08 4.7929859e-08 -389.02624 0 Loop time of 0.758171 on 1 procs for 858 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012203114 -389.026242746 -389.026242746 Force two-norm initial, final = 1.16755 1.07187e-10 Force max component initial, final = 1.05043 7.17816e-11 Final line search alpha, max atom move = 1 7.17816e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61509 | 0.61509 | 0.61509 | 0.0 | 81.13 Neigh | 0.035783 | 0.035783 | 0.035783 | 0.0 | 4.72 Comm | 0.025734 | 0.025734 | 0.025734 | 0.0 | 3.39 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.13 Other | | 0.08037 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812718 -389.15096 -389.15096 -351.13096 -178.37631 -96.177482 -778.8391 -389.15096 0 812800 -389.16092 -389.16092 -2.4288538 -20.5228 10.67371 2.5625289 -389.16092 0 812900 -389.16107 -389.16107 -0.3005915 -0.49229291 -0.10882448 -0.30065712 -389.16107 0 813000 -389.16107 -389.16107 -0.6817532 0.041192505 -1.0231818 -1.0632703 -389.16107 0 813100 -389.16107 -389.16107 -0.029269821 -0.0052363111 -0.055554303 -0.027018848 -389.16107 0 813200 -389.16107 -389.16107 0.04685374 0.022095112 0.035212659 0.08325345 -389.16107 0 813300 -389.16107 -389.16107 0.008780711 0.026414948 0.042111885 -0.0421847 -389.16107 0 813400 -389.16107 -389.16107 -0.084070191 -0.096034459 -0.078646037 -0.077530076 -389.16107 0 Loop time of 0.614862 on 1 procs for 682 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150956892 -389.161070783 -389.161070783 Force two-norm initial, final = 1.00526 0.000174966 Force max component initial, final = 0.926289 0.000114119 Final line search alpha, max atom move = 1 0.000114119 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49405 | 0.49405 | 0.49405 | 0.0 | 80.35 Neigh | 0.035695 | 0.035695 | 0.035695 | 0.0 | 5.81 Comm | 0.020897 | 0.020897 | 0.020897 | 0.0 | 3.40 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.13 Other | | 0.06333 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813400 -389.2878 -389.2878 -280.93684 -109.33007 -70.142513 -663.33794 -389.2878 0 813500 -389.29549 -389.29549 7.852918 -27.546986 40.314716 10.791024 -389.29549 0 813600 -389.29556 -389.29556 -0.030723857 -0.075604958 -0.01742697 0.00086035791 -389.29556 0 813700 -389.29556 -389.29556 -0.15828142 -0.32710102 0.14617284 -0.29391608 -389.29556 0 813800 -389.29556 -389.29556 -0.036597803 -0.2198795 0.094197216 0.015888878 -389.29556 0 813900 -389.29556 -389.29556 -0.016335979 -0.086333692 0.0095405141 0.027785241 -389.29556 0 814000 -389.29556 -389.29556 -0.040427456 -0.027750068 -0.046315509 -0.047216791 -389.29556 0 814100 -389.29556 -389.29556 -0.00037632691 0.00012760494 -0.00036880846 -0.00088777722 -389.29556 0 814200 -389.29556 -389.29556 0.00015020653 0.00014048494 0.00018595062 0.00012418403 -389.29556 0 814300 -389.29556 -389.29556 -4.8285963e-09 -8.354038e-09 2.9147032e-09 -9.0464541e-09 -389.29556 0 814400 -389.29556 -389.29556 -1.8230865e-09 1.0317008e-09 -6.3225737e-09 -1.7838672e-10 -389.29556 0 814415 -389.29556 -389.29556 2.947133e-09 1.1170818e-08 3.6294651e-09 -5.9588842e-09 -389.29556 0 Loop time of 0.835277 on 1 procs for 1015 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28779701 -389.295564747 -389.295564747 Force two-norm initial, final = 0.853713 1.73631e-11 Force max component initial, final = 0.788382 1.32672e-11 Final line search alpha, max atom move = 1 1.32672e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69296 | 0.69296 | 0.69296 | 0.0 | 82.96 Neigh | 0.026566 | 0.026566 | 0.026566 | 0.0 | 3.18 Comm | 0.027081 | 0.027081 | 0.027081 | 0.0 | 3.24 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.13 Other | | 0.08733 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814415 -389.41313 -389.41313 -172.01336 20.623741 -12.173628 -524.49018 -389.41313 0 814500 -389.41838 -389.41838 -2.292235 -9.0866008 4.7374888 -2.527593 -389.41838 0 814600 -389.41844 -389.41844 0.6021019 1.3197697 0.63915258 -0.15261656 -389.41844 0 814700 -389.41844 -389.41844 0.20545161 -0.45412958 0.60703269 0.46345171 -389.41844 0 814800 -389.41844 -389.41844 0.10364309 0.026491514 0.18550503 0.098932733 -389.41844 0 814900 -389.41844 -389.41844 0.023104362 -0.022805414 0.04464744 0.047471061 -389.41844 0 814972 -389.41844 -389.41844 0.0034569758 0.010037651 0.00055217524 -0.0002188988 -389.41844 0 Loop time of 0.473699 on 1 procs for 557 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 = -389.413132804 -389.418443623 -389.418443623 Force two-norm initial, final = 0.670042 1.19664e-05 Force max component initial, final = 0.623046 1.19166e-05 Final line search alpha, max atom move = 1 1.19166e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38763 | 0.38763 | 0.38763 | 0.0 | 81.83 Neigh | 0.020571 | 0.020571 | 0.020571 | 0.0 | 4.34 Comm | 0.015571 | 0.015571 | 0.015571 | 0.0 | 3.29 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.13 Other | | 0.04921 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814972 -389.516 -389.516 -84.761642 102.92167 30.119868 -387.32646 -389.516 0 815000 -389.51858 -389.51858 -32.565494 -30.419512 -31.867935 -35.409034 -389.51858 0 815100 -389.51878 -389.51878 -0.30343538 0.15766915 -0.36651456 -0.70146074 -389.51878 0 815200 -389.51878 -389.51878 0.069333021 -0.0025619763 0.036563005 0.17399804 -389.51878 0 815233 -389.51878 -389.51878 -0.052273926 -0.11083945 -0.047932107 0.001949776 -389.51878 0 Loop time of 0.231101 on 1 procs for 261 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.515996746 -389.518783662 -389.518783662 Force two-norm initial, final = 0.511357 0.000155059 Force max component initial, final = 0.45996 0.000131566 Final line search alpha, max atom move = 1 0.000131566 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17775 | 0.17775 | 0.17775 | 0.0 | 76.91 Neigh | 0.022321 | 0.022321 | 0.022321 | 0.0 | 9.66 Comm | 0.008214 | 0.008214 | 0.008214 | 0.0 | 3.55 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.14 Other | | 0.02244 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815233 -389.58704 -389.58704 -94.946067 54.282352 40.155636 -379.27619 -389.58704 0 815300 -389.58875 -389.58875 10.044907 32.050825 -7.2151316 5.2990279 -389.58875 0 815400 -389.58877 -389.58877 -1.1775302 -0.7973248 -2.0088746 -0.72639126 -389.58877 0 815500 -389.58878 -389.58878 -1.1262562 0.050875811 -2.0252483 -1.4043961 -389.58878 0 815600 -389.58878 -389.58878 -0.27906483 0.13623852 -0.38070327 -0.59272974 -389.58878 0 815700 -389.58878 -389.58878 0.13635702 0.14578451 0.098060848 0.16522571 -389.58878 0 815800 -389.58878 -389.58878 0.00077577155 0.00078379111 0.0013423709 0.00020115266 -389.58878 0 815887 -389.58878 -389.58878 -1.070288e-05 0.00021898326 7.7403826e-06 -0.00025883229 -389.58878 0 Loop time of 0.570365 on 1 procs for 654 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 = -389.587037572 -389.588781756 -389.588781756 Force two-norm initial, final = 0.47429 4.97455e-07 Force max component initial, final = 0.450336 3.07419e-07 Final line search alpha, max atom move = 1 3.07419e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45659 | 0.45659 | 0.45659 | 0.0 | 80.05 Neigh | 0.03502 | 0.03502 | 0.03502 | 0.0 | 6.14 Comm | 0.01916 | 0.01916 | 0.01916 | 0.0 | 3.36 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.12 Other | | 0.05878 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815887 -389.62645 -389.62645 -49.15291 -7.4114726 57.494925 -197.54218 -389.62645 0 815900 -389.62677 -389.62677 -7.7468727 -8.5359869 -8.3996385 -6.3049926 -389.62677 0 816000 -389.62685 -389.62685 0.27203462 -1.0567584 1.2028056 0.67005661 -389.62685 0 816100 -389.62685 -389.62685 -0.0088675161 -0.0059572434 -0.015310369 -0.0053349364 -389.62685 0 816200 -389.62685 -389.62685 4.3043838e-05 -0.0040679672 0.00062832001 0.0035687787 -389.62685 0 816300 -389.62685 -389.62685 4.2200752e-07 -9.9818751e-07 -2.5027834e-06 4.7669934e-06 -389.62685 0 816400 -389.62685 -389.62685 5.2034866e-08 3.3148813e-07 -3.3315593e-07 1.577724e-07 -389.62685 0 816478 -389.62685 -389.62685 -1.5514753e-08 -1.5986735e-08 -1.8786317e-08 -1.1771206e-08 -389.62685 0 Loop time of 0.508789 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.626453836 -389.626853134 -389.626853134 Force two-norm initial, final = 0.250237 3.32593e-11 Force max component initial, final = 0.234521 2.22988e-11 Final line search alpha, max atom move = 1 2.22988e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41651 | 0.41651 | 0.41651 | 0.0 | 81.86 Neigh | 0.020476 | 0.020476 | 0.020476 | 0.0 | 4.02 Comm | 0.017053 | 0.017053 | 0.017053 | 0.0 | 3.35 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.15 Other | | 0.05388 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816478 -389.63814 -389.63814 -5.7308815 -39.449669 64.583691 -42.326667 -389.63814 0 816500 -389.63815 -389.63815 10.40596 8.1922371 10.929821 12.09582 -389.63815 0 816600 -389.63815 -389.63815 -0.0074141043 -0.0084892195 -0.014557254 0.0008041603 -389.63815 0 816700 -389.63815 -389.63815 0.0028738896 0.0027682878 0.0028078473 0.0030455337 -389.63815 0 816800 -389.63815 -389.63815 0.00011350437 0.00013213206 0.00011016803 9.8213028e-05 -389.63815 0 816900 -389.63815 -389.63815 2.0311557e-06 1.9339942e-06 3.2068172e-06 9.5265572e-07 -389.63815 0 817000 -389.63815 -389.63815 -2.1118639e-08 -2.4604995e-08 -2.1999968e-08 -1.6750955e-08 -389.63815 0 817001 -389.63815 -389.63815 4.1543768e-09 6.6001582e-09 3.7494656e-09 2.1135066e-09 -389.63815 0 Loop time of 0.453118 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.638136988 -389.638154215 -389.638154215 Force two-norm initial, final = 0.103218 2.2009e-11 Force max component initial, final = 0.0766676 7.83542e-12 Final line search alpha, max atom move = 1 7.83542e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37956 | 0.37956 | 0.37956 | 0.0 | 83.77 Neigh | 0.0082798 | 0.0082798 | 0.0082798 | 0.0 | 1.83 Comm | 0.014713 | 0.014713 | 0.014713 | 0.0 | 3.25 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.14 Other | | 0.04982 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817001 -389.628 -389.628 21.44204 -58.816751 71.8409 51.301972 -389.628 0 817100 -389.62804 -389.62804 -0.69541422 -2.1331524 -0.35818046 0.4050902 -389.62804 0 817200 -389.62804 -389.62804 -0.27903953 -0.65543613 -0.42636197 0.2446795 -389.62804 0 817300 -389.62804 -389.62804 -0.53417255 -0.84369787 -0.32657633 -0.43224347 -389.62804 0 817400 -389.62804 -389.62804 -0.012807285 -0.0074839836 -0.028727166 -0.0022107048 -389.62804 0 817500 -389.62804 -389.62804 -0.00050533722 -0.0043525438 -0.0026440777 0.0054806098 -389.62804 0 817600 -389.62804 -389.62804 3.4464912e-05 2.2484482e-05 7.6410355e-05 4.499899e-06 -389.62804 0 817700 -389.62804 -389.62804 -4.2551281e-06 -6.9643074e-07 -1.8341119e-06 -1.0234842e-05 -389.62804 0 817779 -389.62804 -389.62804 1.2736893e-07 1.3664803e-07 1.3088434e-07 1.1457443e-07 -389.62804 0 Loop time of 0.655856 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628003075 -389.628039516 -389.628039516 Force two-norm initial, final = 0.126976 3.00269e-10 Force max component initial, final = 0.0852819 1.62236e-10 Final line search alpha, max atom move = 1 1.62236e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55838 | 0.55838 | 0.55838 | 0.0 | 85.14 Neigh | 0.0027938 | 0.0027938 | 0.0027938 | 0.0 | 0.43 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 3.21 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.14 Other | | 0.07259 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817779 -389.60266 -389.60266 42.882485 -93.460938 76.399835 145.70856 -389.60266 0 817800 -389.60284 -389.60284 -12.014569 -31.752103 15.304606 -19.59621 -389.60284 0 817900 -389.60287 -389.60287 0.22455066 0.99031044 -1.0813977 0.76473925 -389.60287 0 818000 -389.60287 -389.60287 -0.10838614 0.11832378 -0.29788499 -0.14559722 -389.60287 0 818100 -389.60287 -389.60287 -0.011973897 -0.0092797418 -0.017922398 -0.0087195507 -389.60287 0 818200 -389.60287 -389.60287 8.8689652e-05 0.00023988114 -2.0685516e-05 4.6873332e-05 -389.60287 0 818209 -389.60287 -389.60287 -2.6016663e-05 6.8932476e-05 0.00016951715 -0.00031649962 -389.60287 0 Loop time of 0.359441 on 1 procs for 430 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.602663417 -389.602866719 -389.602866719 Force two-norm initial, final = 0.228253 1.44385e-06 Force max component initial, final = 0.172974 3.75688e-07 Final line search alpha, max atom move = 1 3.75688e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30081 | 0.30081 | 0.30081 | 0.0 | 83.69 Neigh | 0.0082095 | 0.0082095 | 0.0082095 | 0.0 | 2.28 Comm | 0.011632 | 0.011632 | 0.011632 | 0.0 | 3.24 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.13 Other | | 0.03821 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818209 -389.56878 -389.56878 26.16875 -162.38192 51.89135 188.99682 -389.56878 0 818300 -389.56908 -389.56908 0.02618249 0.27271413 -0.99136759 0.79720093 -389.56908 0 818400 -389.56908 -389.56908 0.13149314 0.17466061 -0.13329988 0.35311868 -389.56908 0 818500 -389.56908 -389.56908 0.03120912 0.05679903 0.0031745762 0.033653755 -389.56908 0 818600 -389.56908 -389.56908 -0.00040745269 -0.0024963435 0.00062641158 0.00064757385 -389.56908 0 818700 -389.56908 -389.56908 1.5817929e-05 2.052109e-05 1.2097228e-05 1.4835471e-05 -389.56908 0 818766 -389.56908 -389.56908 3.5632506e-08 2.0286615e-06 -1.6155838e-07 -1.7602056e-06 -389.56908 0 Loop time of 0.455518 on 1 procs for 557 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.568776765 -389.569082253 -389.569082253 Force two-norm initial, final = 0.305801 3.22417e-09 Force max component initial, final = 0.224375 2.40903e-09 Final line search alpha, max atom move = 1 2.40903e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38193 | 0.38193 | 0.38193 | 0.0 | 83.84 Neigh | 0.010116 | 0.010116 | 0.010116 | 0.0 | 2.22 Comm | 0.014717 | 0.014717 | 0.014717 | 0.0 | 3.23 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.13 Other | | 0.04805 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818766 -389.53176 -389.53176 -28.214614 -237.03058 3.5529972 148.83374 -389.53176 0 818800 -389.53198 -389.53198 4.7160583 9.1856459 1.2834612 3.679068 -389.53198 0 818900 -389.532 -389.532 0.047258218 0.081460183 0.14404452 -0.083730054 -389.532 0 819000 -389.532 -389.532 -0.018514961 -0.030455493 -0.0099600772 -0.015129312 -389.532 0 819100 -389.532 -389.532 -0.0047977029 -0.0013637008 -0.011639579 -0.0013898291 -389.532 0 819200 -389.532 -389.532 -0.00046299767 -0.00060529606 -0.00051565006 -0.00026804688 -389.532 0 819300 -389.532 -389.532 -1.1552725e-06 -3.5975122e-07 -4.958889e-07 -2.6101773e-06 -389.532 0 819400 -389.532 -389.532 -3.0651554e-07 -1.2316037e-07 -5.5986134e-07 -2.3652491e-07 -389.532 0 819469 -389.532 -389.532 9.7500898e-09 9.8201147e-09 1.2739019e-08 6.6911354e-09 -389.532 0 Loop time of 0.600077 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 = -389.531760818 -389.531996726 -389.531996726 Force two-norm initial, final = 0.334169 2.34174e-11 Force max component initial, final = 0.28141 1.51237e-11 Final line search alpha, max atom move = 1 1.51237e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50296 | 0.50296 | 0.50296 | 0.0 | 83.82 Neigh | 0.012095 | 0.012095 | 0.012095 | 0.0 | 2.02 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 3.23 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.13 Other | | 0.0647 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819469 -389.49482 -389.49482 -59.940005 -203.05756 -46.900285 70.137829 -389.49482 0 819500 -389.49491 -389.49491 6.3282576 8.6785696 8.3439486 1.9622546 -389.49491 0 819600 -389.49492 -389.49492 -0.035806642 0.62010378 -1.1370972 0.40957352 -389.49492 0 819700 -389.49492 -389.49492 0.37411811 0.23698192 0.56688824 0.31848418 -389.49492 0 819800 -389.49492 -389.49492 0.082600566 -0.10750816 0.17903206 0.1762778 -389.49492 0 819900 -389.49492 -389.49492 0.0041272534 -0.031676621 0.021776368 0.022282014 -389.49492 0 820000 -389.49492 -389.49492 0.00079268691 0.0010468054 0.00066062832 0.00067062697 -389.49492 0 820100 -389.49492 -389.49492 1.0959004e-06 1.7245623e-06 1.4832861e-06 7.985298e-08 -389.49492 0 820163 -389.49492 -389.49492 3.8623162e-06 8.1704362e-06 3.9558949e-06 -5.3938257e-07 -389.49492 0 Loop time of 0.577775 on 1 procs for 694 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494821613 -389.494917124 -389.494917124 Force two-norm initial, final = 0.262456 1.08646e-08 Force max component initial, final = 0.241074 9.70154e-09 Final line search alpha, max atom move = 1 9.70154e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49 | 0.49 | 0.49 | 0.0 | 84.81 Neigh | 0.0067101 | 0.0067101 | 0.0067101 | 0.0 | 1.16 Comm | 0.018332 | 0.018332 | 0.018332 | 0.0 | 3.17 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.14 Other | | 0.06178 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820163 -389.46157 -389.46157 10.866645 -43.989146 -42.579106 119.16819 -389.46157 0 820200 -389.46171 -389.46171 -0.80426163 -5.5870923 3.2707029 -0.096395506 -389.46171 0 820300 -389.46172 -389.46172 0.15351839 0.12581501 0.17309657 0.16164357 -389.46172 0 820400 -389.46172 -389.46172 0.18587612 0.33768923 0.014074498 0.20586463 -389.46172 0 820500 -389.46172 -389.46172 0.25946534 0.66755009 0.048954662 0.061891268 -389.46172 0 820600 -389.46172 -389.46172 -0.050551266 -0.0050918563 0.006952042 -0.15351398 -389.46172 0 820700 -389.46172 -389.46172 -0.0051640722 -0.007539912 -0.053458906 0.045506601 -389.46172 0 820800 -389.46172 -389.46172 0.017685558 0.025338324 0.017001389 0.010716962 -389.46172 0 820900 -389.46172 -389.46172 -0.00063479724 -0.000419669 -7.4177132e-05 -0.0014105456 -389.46172 0 821000 -389.46172 -389.46172 -1.1992723e-05 -2.6754563e-05 3.3210277e-05 -4.2433884e-05 -389.46172 0 821066 -389.46172 -389.46172 -1.1938263e-06 9.8251738e-07 -7.6491136e-06 3.0851173e-06 -389.46172 0 Loop time of 0.744284 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461569808 -389.461718991 -389.461718991 Force two-norm initial, final = 0.162981 1.00755e-08 Force max component initial, final = 0.14147 9.08183e-09 Final line search alpha, max atom move = 1 9.08183e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62563 | 0.62563 | 0.62563 | 0.0 | 84.06 Neigh | 0.014342 | 0.014342 | 0.014342 | 0.0 | 1.93 Comm | 0.02381 | 0.02381 | 0.02381 | 0.0 | 3.20 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.13 Other | | 0.07938 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821066 -389.43732 -389.43732 103.19435 173.00261 -24.864108 161.44454 -389.43732 0 821100 -389.43754 -389.43754 4.387128 7.2681781 0.85001829 5.0431877 -389.43754 0 821200 -389.43757 -389.43757 0.81441517 0.18199908 3.1539598 -0.89271341 -389.43757 0 821300 -389.43757 -389.43757 -0.35315675 -0.55263989 -0.77662748 0.26979712 -389.43757 0 821400 -389.43757 -389.43757 -0.55665324 0.25960154 -1.0153688 -0.91419251 -389.43757 0 821500 -389.43757 -389.43757 -0.001590217 0.0082423848 -0.007172922 -0.0058401138 -389.43757 0 821600 -389.43757 -389.43757 0.0013617477 0.0007358123 0.0021201914 0.0012292395 -389.43757 0 821700 -389.43757 -389.43757 1.1149765e-06 2.1518766e-06 7.7514256e-06 -6.5583726e-06 -389.43757 0 821780 -389.43757 -389.43757 -1.3807501e-05 -1.5753611e-05 -1.5022283e-05 -1.0646608e-05 -389.43757 0 Loop time of 0.584087 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 = -389.437323819 -389.437568069 -389.437568069 Force two-norm initial, final = 0.285514 2.92288e-08 Force max component initial, final = 0.205387 1.87015e-08 Final line search alpha, max atom move = 1 1.87015e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49254 | 0.49254 | 0.49254 | 0.0 | 84.33 Neigh | 0.0094717 | 0.0094717 | 0.0094717 | 0.0 | 1.62 Comm | 0.018691 | 0.018691 | 0.018691 | 0.0 | 3.20 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.14 Other | | 0.06243 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821780 -389.42198 -389.42198 48.500755 59.823108 -34.397623 120.07678 -389.42198 0 821800 -389.42205 -389.42205 -8.4291222 7.2191347 14.399104 -46.905606 -389.42205 0 821900 -389.42207 -389.42207 0.55131815 -0.62007295 0.57048967 1.7035377 -389.42207 0 822000 -389.42207 -389.42207 1.3615044 0.34647762 2.086924 1.6511116 -389.42207 0 822100 -389.42207 -389.42207 0.32292733 0.68015751 -0.095556441 0.38418091 -389.42207 0 822200 -389.42207 -389.42207 0.074713916 -0.034551986 0.11554029 0.14315344 -389.42207 0 822259 -389.42207 -389.42207 0.065775684 0.03836819 0.084144999 0.074813863 -389.42207 0 Loop time of 0.401347 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421982149 -389.42207403 -389.42207403 Force two-norm initial, final = 0.165672 0.000145494 Force max component initial, final = 0.142574 9.99286e-05 Final line search alpha, max atom move = 1 9.99286e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33338 | 0.33338 | 0.33338 | 0.0 | 83.07 Neigh | 0.011744 | 0.011744 | 0.011744 | 0.0 | 2.93 Comm | 0.013166 | 0.013166 | 0.013166 | 0.0 | 3.28 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.13 Other | | 0.04243 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822259 -389.40844 -389.40844 34.455033 1.799142 -11.821578 113.38753 -389.40844 0 822300 -389.4085 -389.4085 -0.055295424 3.3448216 -3.1537614 -0.35694649 -389.4085 0 822400 -389.40851 -389.40851 0.19189413 0.2560296 0.30990835 0.0097444569 -389.40851 0 822500 -389.40851 -389.40851 0.13447617 0.10889398 0.038340107 0.25619443 -389.40851 0 822600 -389.40851 -389.40851 0.095606307 0.23418615 0.12298037 -0.070347598 -389.40851 0 822700 -389.40851 -389.40851 -0.0013621168 -0.00082142069 -0.00046549456 -0.0027994352 -389.40851 0 822758 -389.40851 -389.40851 -0.00061685741 -0.00097712889 -0.00078885718 -8.4586153e-05 -389.40851 0 Loop time of 0.406018 on 1 procs for 499 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 = -389.408442651 -389.408510872 -389.408510872 Force two-norm initial, final = 0.136211 1.49642e-06 Force max component initial, final = 0.134641 1.16035e-06 Final line search alpha, max atom move = 1 1.16035e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3407 | 0.3407 | 0.3407 | 0.0 | 83.91 Neigh | 0.0080917 | 0.0080917 | 0.0080917 | 0.0 | 1.99 Comm | 0.013145 | 0.013145 | 0.013145 | 0.0 | 3.24 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.12 Other | | 0.04347 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822758 -389.39744 -389.39744 10.53674 -77.120768 8.3012173 100.42977 -389.39744 0 822800 -389.39749 -389.39749 -5.9020741 -7.5461703 -5.6183156 -4.5417365 -389.39749 0 822900 -389.39749 -389.39749 0.028983339 -0.014445853 0.10623357 -0.0048377027 -389.39749 0 823000 -389.39749 -389.39749 -0.0029681155 0.0028757383 -0.019463793 0.0076837082 -389.39749 0 823044 -389.39749 -389.39749 -0.00054250098 -0.00047769656 -0.0017869173 0.00063711087 -389.39749 0 Loop time of 0.234565 on 1 procs for 286 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397439031 -389.39749457 -389.39749457 Force two-norm initial, final = 0.151159 2.67784e-06 Force max component initial, final = 0.11926 2.12201e-06 Final line search alpha, max atom move = 1 2.12201e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19313 | 0.19313 | 0.19313 | 0.0 | 82.33 Neigh | 0.0090177 | 0.0090177 | 0.0090177 | 0.0 | 3.84 Comm | 0.0078323 | 0.0078323 | 0.0078323 | 0.0 | 3.34 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.12 Other | | 0.02425 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823044 -389.39554 -389.39554 -43.872708 -188.97817 0.82272479 56.537317 -389.39554 0 823100 -389.39561 -389.39561 -0.47479903 -0.48268733 -0.86511621 -0.076593554 -389.39561 0 823200 -389.39561 -389.39561 -0.17150233 -0.20898371 -0.22287603 -0.082647271 -389.39561 0 823300 -389.39561 -389.39561 0.14792696 0.28293034 0.12169635 0.039154203 -389.39561 0 823400 -389.39561 -389.39561 0.00026535792 0.00016442389 0.012911558 -0.012279908 -389.39561 0 823500 -389.39561 -389.39561 -0.0012639699 0.008410607 -0.0064079015 -0.0057946151 -389.39561 0 823523 -389.39561 -389.39561 0.00063573937 0.00061332831 0.00064894053 0.00064494927 -389.39561 0 Loop time of 0.384771 on 1 procs for 479 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395538254 -389.395609654 -389.395609654 Force two-norm initial, final = 0.235459 1.62429e-06 Force max component initial, final = 0.224416 7.70549e-07 Final line search alpha, max atom move = 1 7.70549e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32621 | 0.32621 | 0.32621 | 0.0 | 84.78 Neigh | 0.0046139 | 0.0046139 | 0.0046139 | 0.0 | 1.20 Comm | 0.012241 | 0.012241 | 0.012241 | 0.0 | 3.18 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.15 Other | | 0.04102 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823523 -389.4026 -389.4026 54.828532 31.250783 20.104796 113.13002 -389.4026 0 823600 -389.40267 -389.40267 -0.63432761 1.9504108 -1.2056653 -2.6477282 -389.40267 0 823700 -389.40267 -389.40267 0.41784781 0.3185705 0.42129215 0.51368077 -389.40267 0 823800 -389.40267 -389.40267 0.0074129345 0.17587122 -0.089073289 -0.064559122 -389.40267 0 823900 -389.40267 -389.40267 0.0052530718 -0.012372514 0.01271251 0.015419219 -389.40267 0 824000 -389.40267 -389.40267 -0.0027750602 -0.0030934585 -0.0026714946 -0.0025602273 -389.40267 0 824100 -389.40267 -389.40267 -6.3948029e-07 4.3945824e-06 -2.799472e-06 -3.5135513e-06 -389.40267 0 824200 -389.40267 -389.40267 3.3127599e-08 3.3847557e-08 3.4484501e-08 3.1050738e-08 -389.40267 0 824300 -389.40267 -389.40267 1.6722399e-08 1.6006204e-08 4.3919205e-09 2.9769072e-08 -389.40267 0 824308 -389.40267 -389.40267 1.6138492e-09 2.7105731e-09 1.9092563e-10 1.9400489e-09 -389.40267 0 Loop time of 0.667509 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402602637 -389.402673027 -389.402673027 Force two-norm initial, final = 0.142719 6.85426e-12 Force max component initial, final = 0.134338 3.21898e-12 Final line search alpha, max atom move = 1 3.21898e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56164 | 0.56164 | 0.56164 | 0.0 | 84.14 Neigh | 0.010557 | 0.010557 | 0.010557 | 0.0 | 1.58 Comm | 0.021521 | 0.021521 | 0.021521 | 0.0 | 3.22 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.14 Other | | 0.07272 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824308 -389.41422 -389.41422 126.37648 182.36315 24.235551 172.53074 -389.41422 0 824400 -389.41439 -389.41439 0.10464481 1.0595418 -1.228705 0.48309765 -389.41439 0 824500 -389.41439 -389.41439 0.19191583 0.597612 0.12375392 -0.14561842 -389.41439 0 824600 -389.41439 -389.41439 0.0070864349 -0.041054891 0.028199582 0.034114613 -389.41439 0 824700 -389.41439 -389.41439 -0.00082707353 -0.016952186 0.0058941099 0.0085768552 -389.41439 0 824800 -389.41439 -389.41439 -3.775698e-05 -0.00052269284 0.00040818586 1.2360407e-06 -389.41439 0 824900 -389.41439 -389.41439 -5.9436874e-07 -2.2877836e-06 -2.8866257e-07 7.9333994e-07 -389.41439 0 825000 -389.41439 -389.41439 -5.4318854e-09 -1.2446034e-09 -1.0305407e-08 -4.7456462e-09 -389.41439 0 825043 -389.41439 -389.41439 -2.8486102e-08 -1.0536632e-08 -4.7510208e-08 -2.7411467e-08 -389.41439 0 Loop time of 0.593174 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414222245 -389.414394854 -389.414394854 Force two-norm initial, final = 0.300226 6.68782e-11 Force max component initial, final = 0.216567 5.64375e-11 Final line search alpha, max atom move = 1 5.64375e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49335 | 0.49335 | 0.49335 | 0.0 | 83.17 Neigh | 0.017807 | 0.017807 | 0.017807 | 0.0 | 3.00 Comm | 0.019268 | 0.019268 | 0.019268 | 0.0 | 3.25 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.13 Other | | 0.06185 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825043 -389.42812 -389.42812 159.63842 211.8105 24.723819 242.38095 -389.42812 0 825100 -389.42848 -389.42848 -3.7506017 8.0932684 -11.308325 -8.0367486 -389.42848 0 825200 -389.4285 -389.4285 -0.27281 -0.5049838 0.13698862 -0.45043482 -389.4285 0 825300 -389.4285 -389.4285 -0.086930779 -0.059910723 -0.23416575 0.033284135 -389.4285 0 825400 -389.4285 -389.4285 -0.56820888 0.15171363 -0.82652722 -1.029813 -389.4285 0 825500 -389.4285 -389.4285 -0.14693232 -0.23488019 -0.027463647 -0.17845313 -389.4285 0 825562 -389.4285 -389.4285 -0.0030835592 -0.012718859 0.0050852909 -0.00161711 -389.4285 0 Loop time of 0.452402 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428115139 -389.428501047 -389.428501047 Force two-norm initial, final = 0.384555 3.26318e-05 Force max component initial, final = 0.287892 1.51083e-05 Final line search alpha, max atom move = 1 1.51083e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36336 | 0.36336 | 0.36336 | 0.0 | 80.32 Neigh | 0.026388 | 0.026388 | 0.026388 | 0.0 | 5.83 Comm | 0.015253 | 0.015253 | 0.015253 | 0.0 | 3.37 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.12 Other | | 0.04672 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825562 -389.44254 -389.44254 158.05973 141.81383 23.845201 308.52016 -389.44254 0 825600 -389.44307 -389.44307 -47.06072 -35.032408 -40.556448 -65.593303 -389.44307 0 825700 -389.44322 -389.44322 0.40209298 -0.57925636 2.5113817 -0.72584635 -389.44322 0 825800 -389.44323 -389.44323 -0.27265819 -0.27026263 -0.11317571 -0.43453624 -389.44323 0 825900 -389.44323 -389.44323 -0.20007562 -0.19435521 -0.1693026 -0.23656906 -389.44323 0 826000 -389.44323 -389.44323 -0.010658275 0.012157311 0.0028603932 -0.046992529 -389.44323 0 826100 -389.44323 -389.44323 -0.0046237036 0.026197473 -0.013943638 -0.026124947 -389.44323 0 826200 -389.44323 -389.44323 -0.004969734 0.011158214 -0.017168468 -0.0088989473 -389.44323 0 826251 -389.44323 -389.44323 0.011904104 0.011504111 0.014118857 0.010089345 -389.44323 0 Loop time of 0.569604 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44253929 -389.443228636 -389.443228636 Force two-norm initial, final = 0.406016 2.51144e-05 Force max component initial, final = 0.366539 1.67819e-05 Final line search alpha, max atom move = 1 1.67819e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46792 | 0.46792 | 0.46792 | 0.0 | 82.15 Neigh | 0.022529 | 0.022529 | 0.022529 | 0.0 | 3.96 Comm | 0.018898 | 0.018898 | 0.018898 | 0.0 | 3.32 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.13 Other | | 0.05938 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826251 -389.45578 -389.45578 124.29856 69.890296 24.545969 278.45941 -389.45578 0 826300 -389.45631 -389.45631 11.216519 -10.005367 20.120339 23.534585 -389.45631 0 826400 -389.4564 -389.4564 0.53411938 0.77438732 0.56355628 0.26441454 -389.4564 0 826500 -389.45641 -389.45641 0.6651796 0.82466204 0.84632214 0.32455462 -389.45641 0 826600 -389.45641 -389.45641 0.70558694 0.59780227 0.45175675 1.0672018 -389.45641 0 826700 -389.45641 -389.45641 0.055387611 0.12313177 0.065219484 -0.022188419 -389.45641 0 826800 -389.45641 -389.45641 -0.00072570113 -0.0059313925 0.0045810439 -0.0008267548 -389.45641 0 826900 -389.45641 -389.45641 -2.4335979e-06 2.8606432e-06 -6.0314262e-06 -4.1300107e-06 -389.45641 0 827000 -389.45641 -389.45641 1.2000873e-06 5.4676929e-06 -9.6299947e-07 -9.0443146e-07 -389.45641 0 827100 -389.45641 -389.45641 8.5610996e-08 5.7315741e-08 1.2702187e-07 7.2495377e-08 -389.45641 0 827200 -389.45641 -389.45641 -2.1656043e-09 -1.4370518e-08 -2.0223104e-09 9.8960158e-09 -389.45641 0 827298 -389.45641 -389.45641 2.252169e-09 1.5180637e-10 4.3481518e-09 2.2565488e-09 -389.45641 0 Loop time of 0.898403 on 1 procs for 1047 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45578343 -389.456406585 -389.456406585 Force two-norm initial, final = 0.343909 6.93427e-12 Force max component initial, final = 0.330924 5.16957e-12 Final line search alpha, max atom move = 1 5.16957e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73319 | 0.73319 | 0.73319 | 0.0 | 81.61 Neigh | 0.038644 | 0.038644 | 0.038644 | 0.0 | 4.30 Comm | 0.030168 | 0.030168 | 0.030168 | 0.0 | 3.36 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.13 Other | | 0.09505 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827298 -389.46239 -389.46239 -16.91638 -28.78151 13.988202 -35.955831 -389.46239 0 827300 -389.46239 -389.46239 -4.1663847 -3.5034057 -6.4712296 -2.5245189 -389.46239 0 827400 -389.46242 -389.46242 -0.97865674 -0.92527318 -0.95676073 -1.0539363 -389.46242 0 827500 -389.46242 -389.46242 -0.42402644 -0.32111919 -0.52261799 -0.42834213 -389.46242 0 827600 -389.46242 -389.46242 -0.52171873 -0.53856928 -0.43091078 -0.59567614 -389.46242 0 827700 -389.46242 -389.46242 0.20044155 0.14226331 0.30555571 0.15350561 -389.46242 0 827800 -389.46242 -389.46242 0.052877141 0.064369314 0.036084274 0.058177834 -389.46242 0 827900 -389.46242 -389.46242 0.15535814 0.084929576 0.32323989 0.057904969 -389.46242 0 828000 -389.46242 -389.46242 0.1296238 0.12323216 0.14157159 0.12406764 -389.46242 0 828100 -389.46242 -389.46242 -0.0027169436 -0.0041742045 0.003746567 -0.0077231932 -389.46242 0 828200 -389.46242 -389.46242 -0.0019192061 -0.00073066801 -0.0092877026 0.0042607523 -389.46242 0 828300 -389.46242 -389.46242 0.0027523089 0.0024154184 0.0010343107 0.0048071976 -389.46242 0 828400 -389.46242 -389.46242 -2.0114515e-05 0.0001066367 0.00013958263 -0.00030656288 -389.46242 0 828495 -389.46242 -389.46242 2.8476642e-06 3.1578113e-06 2.8135747e-06 2.5716066e-06 -389.46242 0 Loop time of 0.949331 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462391229 -389.46241578 -389.46241578 Force two-norm initial, final = 0.058193 6.051e-09 Force max component initial, final = 0.0427425 3.75374e-09 Final line search alpha, max atom move = 1 3.75374e-09 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80622 | 0.80622 | 0.80622 | 0.0 | 84.92 Neigh | 0.0071247 | 0.0071247 | 0.0071247 | 0.0 | 0.75 Comm | 0.030796 | 0.030796 | 0.030796 | 0.0 | 3.24 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.03 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.13 Other | | 0.1037 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828495 -389.45588 -389.45588 -100.14165 -78.636133 0.99354203 -222.78235 -389.45588 0 828500 -389.45596 -389.45596 77.850884 102.81641 188.37583 -57.639589 -389.45596 0 828600 -389.45627 -389.45627 -3.620629 -6.2794039 -1.4477871 -3.1346959 -389.45627 0 828700 -389.45629 -389.45629 0.16649634 -1.468368 0.037007971 1.9308491 -389.45629 0 828800 -389.45629 -389.45629 -1.3514864 -1.1633433 -1.1930502 -1.6980659 -389.45629 0 828900 -389.45629 -389.45629 -0.12859903 -0.22992942 -0.11065664 -0.045211022 -389.45629 0 828951 -389.45629 -389.45629 -0.037077463 -0.036825702 -0.036232461 -0.038174225 -389.45629 0 Loop time of 0.397119 on 1 procs for 456 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455880015 -389.456287335 -389.456287335 Force two-norm initial, final = 0.282019 0.000105968 Force max component initial, final = 0.26482 4.53835e-05 Final line search alpha, max atom move = 1 4.53835e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31716 | 0.31716 | 0.31716 | 0.0 | 79.87 Neigh | 0.024128 | 0.024128 | 0.024128 | 0.0 | 6.08 Comm | 0.013824 | 0.013824 | 0.013824 | 0.0 | 3.48 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.13 Other | | 0.04138 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828951 -389.43233 -389.43233 -151.51813 -132.00951 -13.704651 -308.84022 -389.43233 0 829000 -389.43286 -389.43286 15.164941 11.514775 21.145927 12.834122 -389.43286 0 829100 -389.43296 -389.43296 -0.23438354 -1.3785892 0.57476585 0.10067271 -389.43296 0 829200 -389.43296 -389.43296 -0.4426856 -1.1969666 0.045857227 -0.17694744 -389.43296 0 829300 -389.43296 -389.43296 -0.46147183 -0.079887828 -0.77244221 -0.53208547 -389.43296 0 829400 -389.43296 -389.43296 0.016134378 -0.0025483323 0.021037849 0.029913618 -389.43296 0 829473 -389.43296 -389.43296 0.0031836675 0.0034995339 0.0030257807 0.003025688 -389.43296 0 Loop time of 0.469517 on 1 procs for 522 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432331802 -389.43295816 -389.43295816 Force two-norm initial, final = 0.401129 6.82954e-06 Force max component initial, final = 0.367036 4.15779e-06 Final line search alpha, max atom move = 1 4.15779e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36827 | 0.36827 | 0.36827 | 0.0 | 78.44 Neigh | 0.036103 | 0.036103 | 0.036103 | 0.0 | 7.69 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 3.52 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.13 Other | | 0.04792 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829473 -389.38467 -389.38467 -53.546712 -111.98326 -16.00866 -32.648212 -389.38467 0 829500 -389.38499 -389.38499 0.79566785 0.81656086 0.80972241 0.76072027 -389.38499 0 829600 -389.38499 -389.38499 0.76222527 1.0780228 0.37304083 0.83561217 -389.38499 0 829700 -389.38499 -389.38499 0.28978646 0.23945299 0.37795054 0.25195586 -389.38499 0 829800 -389.38499 -389.38499 0.34298397 0.49806718 0.14529729 0.38558745 -389.38499 0 829900 -389.38499 -389.38499 0.057568374 0.07525174 0.050858183 0.0465952 -389.38499 0 830000 -389.38499 -389.38499 0.018512418 0.022425853 0.016342451 0.016768949 -389.38499 0 830100 -389.38499 -389.38499 0.00060606125 0.00073077777 0.0005413944 0.00054601157 -389.38499 0 830200 -389.38499 -389.38499 1.2705132e-06 8.280372e-07 1.7472299e-06 1.2362725e-06 -389.38499 0 830300 -389.38499 -389.38499 2.529794e-07 2.0327319e-06 -8.3286275e-07 -4.4093092e-07 -389.38499 0 830367 -389.38499 -389.38499 1.8020012e-08 1.2458928e-08 1.9226224e-08 2.2374884e-08 -389.38499 0 Loop time of 0.725334 on 1 procs for 894 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384667234 -389.384992117 -389.384992117 Force two-norm initial, final = 0.157959 4.15786e-11 Force max component initial, final = 0.133049 2.65822e-11 Final line search alpha, max atom move = 1 2.65822e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61901 | 0.61901 | 0.61901 | 0.0 | 85.34 Neigh | 0.0021479 | 0.0021479 | 0.0021479 | 0.0 | 0.30 Comm | 0.022933 | 0.022933 | 0.022933 | 0.0 | 3.16 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.13 Other | | 0.0801 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830367 -389.30691 -389.30691 90.891856 -28.362109 -11.474399 312.51208 -389.30691 0 830400 -389.30909 -389.30909 -3.6080281 -7.1308261 -1.4750545 -2.2182038 -389.30909 0 830500 -389.30918 -389.30918 -2.674576 -1.7089094 -4.0691876 -2.2456311 -389.30918 0 830600 -389.30918 -389.30918 -0.49044999 -1.1221305 -0.057435303 -0.29178419 -389.30918 0 830700 -389.30919 -389.30919 -1.209534 -0.51447662 -1.2528546 -1.8612709 -389.30919 0 830800 -389.30919 -389.30919 -0.072598077 -0.066191541 -0.09359449 -0.058008199 -389.30919 0 830900 -389.30919 -389.30919 -0.0036669131 -0.046789864 -0.011028403 0.046817528 -389.30919 0 830947 -389.30919 -389.30919 0.011327058 0.006819211 0.020235655 0.0069263077 -389.30919 0 Loop time of 0.47841 on 1 procs for 580 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306911265 -389.309186513 -389.309186513 Force two-norm initial, final = 0.411883 4.30487e-05 Force max component initial, final = 0.371277 2.40435e-05 Final line search alpha, max atom move = 1 2.40435e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39668 | 0.39668 | 0.39668 | 0.0 | 82.92 Neigh | 0.014523 | 0.014523 | 0.014523 | 0.0 | 3.04 Comm | 0.01583 | 0.01583 | 0.01583 | 0.0 | 3.31 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.14 Other | | 0.0506 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830947 -389.20689 -389.20689 229.84227 77.949182 27.839975 583.73764 -389.20689 0 831000 -389.21206 -389.21206 -50.006176 -51.837672 -86.578829 -11.602027 -389.21206 0 831100 -389.21219 -389.21219 -0.08644136 0.40724419 -0.36741448 -0.29915379 -389.21219 0 831200 -389.21219 -389.21219 0.39108847 0.4299729 0.5803917 0.16290081 -389.21219 0 831300 -389.21219 -389.21219 1.6677264 1.2445843 2.238892 1.5197031 -389.21219 0 831400 -389.21219 -389.21219 0.084586381 0.15296346 0.07914527 0.021650408 -389.21219 0 831500 -389.21219 -389.21219 0.11216561 0.23597443 0.10650964 -0.0059872374 -389.21219 0 831600 -389.21219 -389.21219 0.079583135 0.14141002 0.10943977 -0.01210039 -389.21219 0 831700 -389.21219 -389.21219 0.0032452359 -0.0041346643 0.0099940012 0.0038763706 -389.21219 0 831775 -389.21219 -389.21219 -8.8831129e-05 -1.022231e-05 -7.7997524e-05 -0.00017827355 -389.21219 0 Loop time of 0.708138 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.206887524 -389.212194142 -389.212194142 Force two-norm initial, final = 0.745977 4.96424e-07 Force max component initial, final = 0.693615 2.11796e-07 Final line search alpha, max atom move = 1 2.11796e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57422 | 0.57422 | 0.57422 | 0.0 | 81.09 Neigh | 0.034787 | 0.034787 | 0.034787 | 0.0 | 4.91 Comm | 0.024006 | 0.024006 | 0.024006 | 0.0 | 3.39 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.13 Other | | 0.07403 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 91 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831775 -389.09674 -389.09674 356.13772 201.82435 91.315625 775.27319 -389.09674 0 831800 -389.10405 -389.10405 -10.982401 12.34061 -31.002522 -14.285291 -389.10405 0 831900 -389.10457 -389.10457 -3.7203037 -24.209126 7.625555 5.4226601 -389.10457 0 832000 -389.1046 -389.1046 -0.031886622 -0.56922264 -0.20190822 0.675471 -389.1046 0 832100 -389.1046 -389.1046 -0.73463867 -0.68768743 -0.60931123 -0.90691736 -389.1046 0 832200 -389.1046 -389.1046 0.010667912 -0.41284929 0.25177119 0.19308184 -389.1046 0 832300 -389.1046 -389.1046 0.027919926 0.025701458 0.032308113 0.025750205 -389.1046 0 832400 -389.1046 -389.1046 -0.00087104243 0.0019337333 0.00039316231 -0.0049400229 -389.1046 0 832484 -389.1046 -389.1046 0.00089467945 0.0011662998 0.001137795 0.00037994356 -389.1046 0 Loop time of 0.565699 on 1 procs for 709 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096742315 -389.104599649 -389.104599649 Force two-norm initial, final = 1.00732 3.35078e-06 Force max component initial, final = 0.921559 1.38725e-06 Final line search alpha, max atom move = 1 1.38725e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46478 | 0.46478 | 0.46478 | 0.0 | 82.16 Neigh | 0.022392 | 0.022392 | 0.022392 | 0.0 | 3.96 Comm | 0.018881 | 0.018881 | 0.018881 | 0.0 | 3.34 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.13 Other | | 0.05874 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832484 -388.98536 -388.98536 381.35418 248.55333 92.501359 803.00783 -388.98536 0 832500 -388.99277 -388.99277 -9.1139969 42.456842 -22.518309 -47.280523 -388.99277 0 832600 -388.99358 -388.99358 -36.59433 -35.221917 -45.860099 -28.700975 -388.99358 0 832700 -388.99361 -388.99361 -0.325618 -0.40854253 -0.62545484 0.057143379 -388.99361 0 832800 -388.99361 -388.99361 -0.61705789 -0.15734196 -1.5656369 -0.12819481 -388.99361 0 832900 -388.99362 -388.99362 0.3218369 0.28726312 0.38922012 0.28902748 -388.99362 0 833000 -388.99362 -388.99362 0.00995385 0.0066383208 0.0066905709 0.016532658 -388.99362 0 833100 -388.99362 -388.99362 -0.0010363999 -0.0013255484 -0.001307862 -0.00047578923 -388.99362 0 833200 -388.99362 -388.99362 1.9790325e-06 -1.0738514e-05 -1.3785885e-05 3.0461497e-05 -388.99362 0 833300 -388.99362 -388.99362 5.5112245e-07 -3.1652307e-06 3.6031371e-06 1.2154609e-06 -388.99362 0 833400 -388.99362 -388.99362 9.5990215e-08 1.2801142e-07 1.2933353e-07 3.06257e-08 -388.99362 0 833500 -388.99362 -388.99362 -1.7776939e-09 -2.4976644e-08 5.7252138e-09 1.3918348e-08 -388.99362 0 833560 -388.99362 -388.99362 -8.3576381e-10 -5.9115442e-10 -1.3364617e-09 -5.7967533e-10 -388.99362 0 Loop time of 0.890971 on 1 procs for 1076 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985363389 -388.993615615 -388.993615615 Force two-norm initial, final = 1.05783 2.23064e-12 Force max component initial, final = 0.95502 1.59019e-12 Final line search alpha, max atom move = 1 1.59019e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7284 | 0.7284 | 0.7284 | 0.0 | 81.75 Neigh | 0.03652 | 0.03652 | 0.03652 | 0.0 | 4.10 Comm | 0.030044 | 0.030044 | 0.030044 | 0.0 | 3.37 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.03 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.13 Other | | 0.09459 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833560 -388.87429 -388.87429 452.96408 336.58244 133.0817 889.22811 -388.87429 0 833600 -388.88404 -388.88404 -10.900739 -9.6086686 -9.89567 -13.19788 -388.88404 0 833700 -388.88434 -388.88434 0.79502542 0.7268596 3.3361035 -1.6778868 -388.88434 0 833800 -388.88435 -388.88435 1.4074054 1.4738477 2.7771438 -0.028775489 -388.88435 0 833900 -388.88435 -388.88435 2.0279715 2.6935453 2.8601812 0.53018802 -388.88435 0 834000 -388.88435 -388.88435 0.21939713 0.33511969 -0.10270914 0.42578083 -388.88435 0 834100 -388.88435 -388.88435 0.24861518 0.20346204 0.35525585 0.18712763 -388.88435 0 834200 -388.88435 -388.88435 0.18058455 0.40555208 0.056616894 0.07958467 -388.88435 0 834300 -388.88435 -388.88435 0.00069743057 0.00040839883 -0.0027286056 0.0044124984 -388.88435 0 834400 -388.88435 -388.88435 -0.0021300893 -0.0021499231 -0.0016629978 -0.002577347 -388.88435 0 834500 -388.88435 -388.88435 -0.0028713155 -0.00073641232 -0.0029482248 -0.0049293093 -388.88435 0 834600 -388.88435 -388.88435 -6.3256298e-05 -7.0832907e-05 -0.0001414259 2.2489911e-05 -388.88435 0 834700 -388.88435 -388.88435 5.7492885e-06 3.0623506e-06 7.5526091e-06 6.6329057e-06 -388.88435 0 834800 -388.88435 -388.88435 3.1178007e-08 3.0566305e-08 3.0125834e-08 3.2841881e-08 -388.88435 0 834805 -388.88435 -388.88435 -4.2967853e-08 -5.3916266e-08 -5.4136567e-08 -2.0850728e-08 -388.88435 0 Loop time of 1.03446 on 1 procs for 1245 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.874285776 -388.884349389 -388.884349389 Force two-norm initial, final = 1.1936 9.44336e-11 Force max component initial, final = 1.05811 6.44573e-11 Final line search alpha, max atom move = 1 6.44573e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84784 | 0.84784 | 0.84784 | 0.0 | 81.96 Neigh | 0.040876 | 0.040876 | 0.040876 | 0.0 | 3.95 Comm | 0.034539 | 0.034539 | 0.034539 | 0.0 | 3.34 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.03 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.13 Other | | 0.1096 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834805 -388.7721 -388.7721 425.78475 279.75807 119.47216 878.12402 -388.7721 0 834900 -388.78265 -388.78265 17.261312 41.048421 12.651181 -1.9156673 -388.78265 0 835000 -388.78276 -388.78276 -2.5712901 -2.7306162 -2.6728046 -2.3104496 -388.78276 0 835100 -388.78276 -388.78276 -0.058158553 0.036162515 -0.11467503 -0.095963149 -388.78276 0 835200 -388.78276 -388.78276 -0.0051796317 -0.0014903295 -0.011290216 -0.0027583497 -388.78276 0 835226 -388.78276 -388.78276 0.00026874942 0.00026583759 0.00028162191 0.00025878876 -388.78276 0 Loop time of 0.383257 on 1 procs for 421 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772103409 -388.782758674 -388.782758674 Force two-norm initial, final = 1.15494 1.04139e-06 Force max component initial, final = 1.04559 3.35568e-07 Final line search alpha, max atom move = 1 3.35568e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28345 | 0.28345 | 0.28345 | 0.0 | 73.96 Neigh | 0.048317 | 0.048317 | 0.048317 | 0.0 | 12.61 Comm | 0.014326 | 0.014326 | 0.014326 | 0.0 | 3.74 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.12 Other | | 0.03662 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835226 -388.77436 -388.77436 1.2224057 -22.111727 -6.7324906 32.511435 -388.77436 0 835300 -388.77439 -388.77439 -1.1970725 -0.47964444 -0.81756855 -2.2940045 -388.77439 0 835400 -388.77439 -388.77439 -0.16423256 -0.44879825 -0.1458088 0.10190937 -388.77439 0 835500 -388.77439 -388.77439 -0.48597625 -0.39032853 -0.42795535 -0.63964486 -388.77439 0 835600 -388.77439 -388.77439 0.07804121 0.076064714 0.057971391 0.10008752 -388.77439 0 835700 -388.77439 -388.77439 0.00016398604 -0.00067397735 0.0017154917 -0.0005495562 -388.77439 0 835800 -388.77439 -388.77439 1.1982258e-05 -9.7142872e-05 9.2198426e-05 4.0891219e-05 -388.77439 0 835900 -388.77439 -388.77439 9.620787e-06 1.0469431e-05 9.0984447e-06 9.2944848e-06 -388.77439 0 836000 -388.77439 -388.77439 8.1653313e-09 5.4112624e-08 -1.5595019e-07 1.2633356e-07 -388.77439 0 836049 -388.77439 -388.77439 -2.7913373e-09 -4.8826751e-11 1.5812297e-09 -9.906415e-09 -388.77439 0 Loop time of 0.675368 on 1 procs for 823 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.774355915 -388.774392163 -388.774392163 Force two-norm initial, final = 0.051215 1.72215e-11 Force max component initial, final = 0.0387403 1.1804e-11 Final line search alpha, max atom move = 1 1.1804e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57522 | 0.57522 | 0.57522 | 0.0 | 85.17 Neigh | 0.0027628 | 0.0027628 | 0.0027628 | 0.0 | 0.41 Comm | 0.021867 | 0.021867 | 0.021867 | 0.0 | 3.24 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.15 Other | | 0.07432 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 836049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836049 -388.67487 -388.67487 481.52096 396.11161 161.1274 887.32388 -388.67487 0 836100 -388.68717 -388.68717 -44.403425 -8.9569443 -90.036839 -34.216491 -388.68717 0 836200 -388.6883 -388.6883 -21.187072 -14.710319 -5.1084471 -43.74245 -388.6883 0 836300 -388.68838 -388.68838 -1.1977758 0.45551248 -6.0418035 1.9929635 -388.68838 0 836400 -388.68838 -388.68838 -0.017451851 -0.12040774 -0.65756839 0.72562058 -388.68838 0 836500 -388.68838 -388.68838 -0.15555383 -0.25713349 -0.078904954 -0.13062305 -388.68838 0 836600 -388.68838 -388.68838 -0.07973141 -0.12312885 -0.033017189 -0.083048196 -388.68838 0 836700 -388.68838 -388.68838 -0.19391866 -0.20765469 -0.1900712 -0.1840301 -388.68838 0 836800 -388.68838 -388.68838 -0.011824504 -0.015060017 -0.012211572 -0.0082019229 -388.68838 0 836900 -388.68838 -388.68838 -0.0014899287 -0.01552819 0.011304499 -0.00024609566 -388.68838 0 837000 -388.68838 -388.68838 -1.7178125e-05 0.00023430979 -0.0001620188 -0.00012382537 -388.68838 0 837100 -388.68838 -388.68838 -1.4245619e-07 -4.927359e-07 -1.4997116e-07 2.1533849e-07 -388.68838 0 837200 -388.68838 -388.68838 3.2374801e-08 3.5366128e-08 3.1682575e-08 3.00757e-08 -388.68838 0 837218 -388.68838 -388.68838 5.5317285e-10 3.0063653e-09 2.6703444e-09 -4.0171912e-09 -388.68838 0 Loop time of 0.956261 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.674870841 -388.688380907 -388.688380907 Force two-norm initial, final = 1.21793 2.9502e-11 Force max component initial, final = 1.05735 8.47757e-12 Final line search alpha, max atom move = 1 8.47757e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79992 | 0.79992 | 0.79992 | 0.0 | 83.65 Neigh | 0.021398 | 0.021398 | 0.021398 | 0.0 | 2.24 Comm | 0.031219 | 0.031219 | 0.031219 | 0.0 | 3.26 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.03 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.13 Other | | 0.1022 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837218 -388.61512 -388.61512 450.96373 424.45985 210.30777 718.12358 -388.61512 0 837300 -388.63214 -388.63214 32.621378 36.267583 31.515877 30.080676 -388.63214 0 837400 -388.63353 -388.63353 32.019401 23.051888 58.611235 14.395079 -388.63353 0 837500 -388.63359 -388.63359 -1.8819113 -0.2302722 -2.0013586 -3.414103 -388.63359 0 837600 -388.6336 -388.6336 0.043192469 -1.5286524 1.2867212 0.37150861 -388.6336 0 837700 -388.6336 -388.6336 0.086898331 0.13002445 0.11826949 0.012401046 -388.6336 0 837800 -388.6336 -388.6336 0.11449976 0.10812711 0.16546507 0.069907092 -388.6336 0 837900 -388.6336 -388.6336 0.076692142 0.063585293 0.088898003 0.07759313 -388.6336 0 838000 -388.6336 -388.6336 0.00034306811 0.00054824034 -0.00036626021 0.00084722419 -388.6336 0 838015 -388.6336 -388.6336 -0.001016394 -0.0018166739 -0.0011974306 -3.5077677e-05 -388.6336 0 Loop time of 0.710805 on 1 procs for 797 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 = -388.615118747 -388.633597133 -388.633597133 Force two-norm initial, final = 1.0619 8.20538e-06 Force max component initial, final = 0.856634 2.17237e-06 Final line search alpha, max atom move = 1 2.17237e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55521 | 0.55521 | 0.55521 | 0.0 | 78.11 Neigh | 0.057214 | 0.057214 | 0.057214 | 0.0 | 8.05 Comm | 0.024801 | 0.024801 | 0.024801 | 0.0 | 3.49 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.13 Other | | 0.07248 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14168 Ave neighs/atom = 122.138 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838015 -388.60045 -388.60045 328.48729 375.12449 133.24144 477.09593 -388.60045 0 838100 -388.6144 -388.6144 -105.85786 -80.002923 -151.09445 -86.476197 -388.6144 0 838200 -388.61504 -388.61504 6.3499068 5.6125754 7.303005 6.13414 -388.61504 0 838300 -388.61519 -388.61519 2.2974944 2.5171226 2.3717092 2.0036513 -388.61519 0 838400 -388.6152 -388.6152 0.27144385 3.2706675 -0.8483501 -1.6079858 -388.6152 0 838500 -388.6152 -388.6152 -0.32270488 -1.1886002 -0.24624892 0.46673447 -388.6152 0 838600 -388.6152 -388.6152 -0.0045624838 0.00051578387 0.011275699 -0.025478934 -388.6152 0 838700 -388.6152 -388.6152 -0.00054443528 -0.00080029458 -0.00030817795 -0.00052483332 -388.6152 0 838800 -388.6152 -388.6152 -3.2322802e-07 2.434927e-06 9.193261e-07 -4.3239371e-06 -388.6152 0 838900 -388.6152 -388.6152 1.3885277e-08 1.1510563e-08 2.8499113e-08 1.6461534e-09 -388.6152 0 838977 -388.6152 -388.6152 -2.8730142e-09 -1.1808552e-09 -3.3553988e-09 -4.0827886e-09 -388.6152 0 Loop time of 0.818051 on 1 procs for 962 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600447611 -388.615197853 -388.615197853 Force two-norm initial, final = 0.768733 7.79342e-12 Force max component initial, final = 0.570334 4.88038e-12 Final line search alpha, max atom move = 1 4.88038e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65552 | 0.65552 | 0.65552 | 0.0 | 80.13 Neigh | 0.048761 | 0.048761 | 0.048761 | 0.0 | 5.96 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 3.43 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.13 Other | | 0.08447 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838977 -388.61254 -388.61254 490.06271 525.27512 179.09731 765.81569 -388.61254 0 839000 -388.62275 -388.62275 43.894103 51.550975 34.336109 45.795224 -388.62275 0 839100 -388.63128 -388.63128 -48.791006 -88.019261 -8.4176719 -49.936085 -388.63128 0 839200 -388.63172 -388.63172 -2.658209 -3.0519639 -2.5379206 -2.3847423 -388.63172 0 839300 -388.63176 -388.63176 -0.58366236 -0.75530691 -0.20355022 -0.79212994 -388.63176 0 839400 -388.63176 -388.63176 0.043037701 -0.11781924 0.15178931 0.095143029 -388.63176 0 839500 -388.63176 -388.63176 -0.2095459 -0.20868601 -0.20363336 -0.21631832 -388.63176 0 839600 -388.63176 -388.63176 0.034077131 0.071797065 0.0099600365 0.020474291 -388.63176 0 839700 -388.63176 -388.63176 -0.00090063562 0.017362462 -0.0014577471 -0.018606622 -388.63176 0 839800 -388.63176 -388.63176 0.008388997 0.011178681 0.0099282727 0.0040600372 -388.63176 0 839900 -388.63176 -388.63176 -0.00055948939 -0.00031991792 -0.00040560434 -0.00095294591 -388.63176 0 840000 -388.63176 -388.63176 4.7331162e-06 2.7913631e-06 3.1237914e-06 8.2841942e-06 -388.63176 0 840100 -388.63176 -388.63176 -6.6777836e-08 -2.6354624e-06 2.6615474e-06 -2.264185e-07 -388.63176 0 840163 -388.63176 -388.63176 4.8468972e-08 4.3211698e-08 5.1556208e-08 5.0639009e-08 -388.63176 0 Loop time of 0.996828 on 1 procs for 1186 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612536361 -388.631764759 -388.631764759 Force two-norm initial, final = 1.14903 1.84392e-10 Force max component initial, final = 0.917039 6.18877e-11 Final line search alpha, max atom move = 1 6.18877e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.814 | 0.814 | 0.814 | 0.0 | 81.66 Neigh | 0.042122 | 0.042122 | 0.042122 | 0.0 | 4.23 Comm | 0.033422 | 0.033422 | 0.033422 | 0.0 | 3.35 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.13 Other | | 0.1057 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 103 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840163 -388.65471 -388.65471 215.93042 248.645 74.096484 325.04978 -388.65471 0 840200 -388.65642 -388.65642 9.0366736 9.3265999 9.2272542 8.5561667 -388.65642 0 840300 -388.6567 -388.6567 15.752818 24.044273 14.309891 8.9042896 -388.6567 0 840400 -388.65671 -388.65671 1.149596 2.1923987 -0.23564707 1.4920364 -388.65671 0 840500 -388.65671 -388.65671 1.5152249 1.5051374 3.1342144 -0.093677075 -388.65671 0 840600 -388.65672 -388.65672 0.24007141 -0.14486772 0.57040726 0.2946747 -388.65672 0 840700 -388.65672 -388.65672 0.051842119 -0.043508437 0.13025061 0.068784185 -388.65672 0 840800 -388.65672 -388.65672 -0.019867054 -0.023702649 -0.096686471 0.06078796 -388.65672 0 840900 -388.65672 -388.65672 0.01300596 -0.044096481 0.031852122 0.05126224 -388.65672 0 840964 -388.65672 -388.65672 0.00010578489 -0.00033159629 0.00044270552 0.00020624545 -388.65672 0 Loop time of 0.686215 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654705356 -388.656716447 -388.656716447 Force two-norm initial, final = 0.506944 3.85125e-06 Force max component initial, final = 0.390046 1.13422e-06 Final line search alpha, max atom move = 1 1.13422e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54798 | 0.54798 | 0.54798 | 0.0 | 79.86 Neigh | 0.042173 | 0.042173 | 0.042173 | 0.0 | 6.15 Comm | 0.023769 | 0.023769 | 0.023769 | 0.0 | 3.46 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.13 Other | | 0.07124 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840964 -388.67281 -388.67281 145.9164 171.09055 51.214865 215.44379 -388.67281 0 841000 -388.67351 -388.67351 -4.0790544 -9.5711567 -3.263666 0.59765948 -388.67351 0 841100 -388.67359 -388.67359 -8.1252107 -1.1956663 -13.653865 -9.5261012 -388.67359 0 841200 -388.6736 -388.6736 0.19333419 -0.27546955 0.0074725327 0.84799959 -388.6736 0 841300 -388.6736 -388.6736 -1.7495276 -2.2190535 -1.9196147 -1.1099145 -388.6736 0 841400 -388.6736 -388.6736 0.0026931423 0.00241908 0.0056689979 -8.6509576e-06 -388.6736 0 841500 -388.6736 -388.6736 0.00080376937 0.0010058059 5.3931636e-05 0.0013515706 -388.6736 0 841533 -388.6736 -388.6736 -0.00031512004 -7.7000501e-05 -0.00038738951 -0.00048097011 -388.6736 0 Loop time of 0.470041 on 1 procs for 569 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 = -388.672813933 -388.673596852 -388.673596852 Force two-norm initial, final = 0.340916 8.05089e-07 Force max component initial, final = 0.258662 5.77503e-07 Final line search alpha, max atom move = 1 5.77503e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38105 | 0.38105 | 0.38105 | 0.0 | 81.07 Neigh | 0.022188 | 0.022188 | 0.022188 | 0.0 | 4.72 Comm | 0.016183 | 0.016183 | 0.016183 | 0.0 | 3.44 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.13 Other | | 0.04989 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841533 -388.67871 -388.67871 46.874769 55.144627 16.641777 68.837905 -388.67871 0 841600 -388.67878 -388.67878 9.3196755 13.858255 6.2605234 7.8402481 -388.67878 0 841700 -388.67878 -388.67878 0.12469595 0.11869294 0.21385606 0.04153885 -388.67878 0 841800 -388.67878 -388.67878 -0.10192099 -0.1449905 -0.071240625 -0.089531839 -388.67878 0 841900 -388.67878 -388.67878 0.00011507146 3.50542e-05 2.1143738e-05 0.00028901645 -388.67878 0 842000 -388.67878 -388.67878 -7.3758634e-07 -2.9968695e-06 3.0386789e-06 -2.2545684e-06 -388.67878 0 842100 -388.67878 -388.67878 -7.0200427e-08 3.5356525e-08 2.0684443e-07 -4.5280224e-07 -388.67878 0 842188 -388.67878 -388.67878 -1.9490201e-09 -2.0420939e-09 -4.2585794e-09 4.5361315e-10 -388.67878 0 Loop time of 0.54877 on 1 procs for 655 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678705028 -388.678781847 -388.678781847 Force two-norm initial, final = 0.109346 1.10763e-11 Force max component initial, final = 0.0826738 5.11512e-12 Final line search alpha, max atom move = 1 5.11512e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46208 | 0.46208 | 0.46208 | 0.0 | 84.20 Neigh | 0.0069659 | 0.0069659 | 0.0069659 | 0.0 | 1.27 Comm | 0.017914 | 0.017914 | 0.017914 | 0.0 | 3.26 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.14 Other | | 0.06095 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842188 -388.67103 -388.67103 -66.872906 -79.264761 -23.722958 -97.631 -388.67103 0 842200 -388.67113 -388.67113 -3.3471038 -3.3345894 -3.8767193 -2.8300028 -388.67113 0 842300 -388.67118 -388.67118 1.6534024 4.6983421 1.7243526 -1.4624875 -388.67118 0 842400 -388.67118 -388.67118 0.86134128 2.4207843 1.0280398 -0.86480021 -388.67118 0 842500 -388.67119 -388.67119 1.4717898 -0.55373516 1.3912484 3.577856 -388.67119 0 842600 -388.67119 -388.67119 0.48763717 0.27893306 0.61467222 0.56930622 -388.67119 0 842700 -388.67119 -388.67119 0.1644278 0.46453045 -0.030712324 0.059465286 -388.67119 0 842800 -388.67119 -388.67119 0.12085097 -0.11585004 0.2737164 0.20468654 -388.67119 0 842900 -388.67119 -388.67119 -0.0034430489 -0.01729142 -0.001081892 0.0080441657 -388.67119 0 843000 -388.67119 -388.67119 -0.0042919208 -0.0045947111 -0.0057178126 -0.0025632387 -388.67119 0 843098 -388.67119 -388.67119 1.0445956e-06 -1.9427685e-06 2.3451862e-07 4.8420366e-06 -388.67119 0 Loop time of 0.756814 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.671029669 -388.671187102 -388.671187102 Force two-norm initial, final = 0.155881 1.43395e-08 Force max component initial, final = 0.117266 5.81561e-09 Final line search alpha, max atom move = 1 5.81561e-09 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63231 | 0.63231 | 0.63231 | 0.0 | 83.55 Neigh | 0.015746 | 0.015746 | 0.015746 | 0.0 | 2.08 Comm | 0.024918 | 0.024918 | 0.024918 | 0.0 | 3.29 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.14 Other | | 0.0826 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843098 -388.65152 -388.65152 -152.14577 -181.4188 -53.728013 -221.2905 -388.65152 0 843100 -388.65156 -388.65156 -17.123115 -13.166207 -40.846128 2.6429895 -388.65156 0 843200 -388.6524 -388.6524 -1.3483331 -1.7698216 -8.8526592 6.5774815 -388.6524 0 843300 -388.65242 -388.65242 0.36603022 0.47303487 0.3556433 0.2694125 -388.65242 0 843400 -388.65242 -388.65242 0.17573436 0.17371474 0.38756321 -0.034074873 -388.65242 0 843500 -388.65242 -388.65242 -0.042673574 0.21298953 -0.34658358 0.005573333 -388.65242 0 843600 -388.65242 -388.65242 -0.00011978993 -0.00094623996 -0.0018088368 0.0023957069 -388.65242 0 843698 -388.65242 -388.65242 -0.0039720015 -0.0037273891 -0.0048057861 -0.0033828294 -388.65242 0 Loop time of 0.516367 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651521307 -388.652421362 -388.652421362 Force two-norm initial, final = 0.354566 8.41337e-06 Force max component initial, final = 0.265756 5.76903e-06 Final line search alpha, max atom move = 1 5.76903e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42088 | 0.42088 | 0.42088 | 0.0 | 81.51 Neigh | 0.022875 | 0.022875 | 0.022875 | 0.0 | 4.43 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 3.34 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.13 Other | | 0.05461 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843698 -388.62451 -388.62451 -205.97511 -241.67554 -72.880308 -303.36948 -388.62451 0 843700 -388.62458 -388.62458 -23.888604 -19.671214 -56.922579 4.9279805 -388.62458 0 843800 -388.62668 -388.62668 55.028726 53.677065 86.143915 25.265198 -388.62668 0 843900 -388.62675 -388.62675 -4.7552047 -7.607158 -5.0929991 -1.5654569 -388.62675 0 844000 -388.62675 -388.62675 -0.62675928 -0.39759998 -0.54680261 -0.93587524 -388.62675 0 844100 -388.62675 -388.62675 -0.31985488 -0.35155396 -0.27431035 -0.33370032 -388.62675 0 844200 -388.62675 -388.62675 -6.6288035e-05 -0.00011769824 -0.00034341148 0.00026224562 -388.62675 0 844300 -388.62675 -388.62675 0.0029507984 -0.0020969726 0.0036845599 0.007264808 -388.62675 0 844400 -388.62675 -388.62675 -5.5362457e-05 -4.6475007e-05 -6.3450276e-05 -5.6162088e-05 -388.62675 0 844442 -388.62675 -388.62675 2.1864917e-07 -3.0211365e-06 -2.4464319e-06 6.1235159e-06 -388.62675 0 Loop time of 0.666729 on 1 procs for 744 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 = -388.624506334 -388.626750945 -388.626750945 Force two-norm initial, final = 0.480762 1.73897e-08 Force max component initial, final = 0.364193 7.34992e-09 Final line search alpha, max atom move = 1 7.34992e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53005 | 0.53005 | 0.53005 | 0.0 | 79.50 Neigh | 0.042855 | 0.042855 | 0.042855 | 0.0 | 6.43 Comm | 0.023065 | 0.023065 | 0.023065 | 0.0 | 3.46 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.13 Other | | 0.0697 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 111 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844442 -388.60181 -388.60181 -357.86765 -516.32883 -80.35028 -476.92383 -388.60181 0 844500 -388.6079 -388.6079 22.717515 26.702391 16.815158 24.634995 -388.6079 0 844600 -388.60998 -388.60998 -40.568133 -16.666043 23.282623 -128.32098 -388.60998 0 844700 -388.61111 -388.61111 -2.6470772 -7.9973724 3.0003653 -2.9442247 -388.61111 0 844800 -388.61119 -388.61119 0.90330934 5.4433676 -4.7607257 2.0272862 -388.61119 0 844900 -388.61119 -388.61119 -0.10280212 -0.52801866 -0.94381069 1.163423 -388.61119 0 845000 -388.61119 -388.61119 -0.015086305 -0.015376943 -0.015262021 -0.014619949 -388.61119 0 845100 -388.61119 -388.61119 -0.0019400793 3.490253e-05 -0.003714492 -0.0021406484 -388.61119 0 845176 -388.61119 -388.61119 -5.2506202e-05 -3.0138919e-05 1.5765972e-05 -0.00014314566 -388.61119 0 Loop time of 0.674634 on 1 procs for 734 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 = -388.601811534 -388.611190393 -388.611190393 Force two-norm initial, final = 0.859083 1.77947e-06 Force max component initial, final = 0.619442 4.73892e-07 Final line search alpha, max atom move = 1 4.73892e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5086 | 0.5086 | 0.5086 | 0.0 | 75.39 Neigh | 0.074247 | 0.074247 | 0.074247 | 0.0 | 11.01 Comm | 0.02458 | 0.02458 | 0.02458 | 0.0 | 3.64 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.12 Other | | 0.06621 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14168 Ave neighs/atom = 122.138 Neighbor list builds = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845176 -388.62613 -388.62613 -420.605 -388.37834 -162.5137 -710.92297 -388.62613 0 845200 -388.63807 -388.63807 -504.38859 -682.3963 -453.73352 -377.03595 -388.63807 0 845300 -388.64388 -388.64388 9.7139809 22.025549 -5.9410855 13.057479 -388.64388 0 845400 -388.64439 -388.64439 7.1994072 6.7992763 2.4231532 12.375792 -388.64439 0 845500 -388.6444 -388.6444 -0.89894941 0.36871603 -2.2887668 -0.77679744 -388.6444 0 845600 -388.64441 -388.64441 -0.0025241591 -0.0069637278 0.010083829 -0.010692578 -388.64441 0 845700 -388.64441 -388.64441 -0.00013921492 -0.0057403074 -0.013183555 0.018506218 -388.64441 0 845800 -388.64441 -388.64441 -1.1364874e-06 -2.2110207e-06 7.8790539e-06 -9.0774953e-06 -388.64441 0 845900 -388.64441 -388.64441 -1.0299327e-05 -1.1181826e-05 -9.7574179e-06 -9.9587361e-06 -388.64441 0 846000 -388.64441 -388.64441 2.0240369e-08 2.8456881e-08 1.8122233e-08 1.4141994e-08 -388.64441 0 846078 -388.64441 -388.64441 2.7815543e-09 -1.0100791e-08 2.1357249e-09 1.6309729e-08 -388.64441 0 Loop time of 0.786046 on 1 procs for 902 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626130225 -388.644406421 -388.644406421 Force two-norm initial, final = 1.00891 2.3197e-11 Force max component initial, final = 0.850527 1.95157e-11 Final line search alpha, max atom move = 1 1.95157e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62072 | 0.62072 | 0.62072 | 0.0 | 78.97 Neigh | 0.056297 | 0.056297 | 0.056297 | 0.0 | 7.16 Comm | 0.027091 | 0.027091 | 0.027091 | 0.0 | 3.45 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.13 Other | | 0.08078 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846078 -388.69197 -388.69197 -488.45308 -412.20963 -236.54939 -816.60022 -388.69197 0 846100 -388.70348 -388.70348 -67.004127 -35.923373 -94.472118 -70.616889 -388.70348 0 846200 -388.70702 -388.70702 -3.7375601 -1.5612782 -3.1786416 -6.4727605 -388.70702 0 846300 -388.70711 -388.70711 1.591025 1.2364027 0.99973859 2.5369337 -388.70711 0 846400 -388.70711 -388.70711 -4.4483824 -4.8646864 -6.2429622 -2.2374987 -388.70711 0 846500 -388.70711 -388.70711 0.021550732 0.031953277 0.015270526 0.017428395 -388.70711 0 846600 -388.70711 -388.70711 -0.0072763988 -0.0074662188 -0.0058755753 -0.0084874025 -388.70711 0 846700 -388.70711 -388.70711 2.6652325e-06 -9.4451865e-06 7.3998924e-06 1.0040991e-05 -388.70711 0 846800 -388.70711 -388.70711 -4.6840277e-08 3.6311926e-07 -4.6022514e-07 -4.3414948e-08 -388.70711 0 846900 -388.70711 -388.70711 -1.9154459e-09 -3.0565553e-09 -5.4198765e-09 2.7300941e-09 -388.70711 0 846970 -388.70711 -388.70711 -2.4935869e-09 -1.4495883e-09 -9.649108e-09 3.6179356e-09 -388.70711 0 Loop time of 0.786623 on 1 procs for 892 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.691965847 -388.707112226 -388.707112226 Force two-norm initial, final = 1.15612 1.26893e-11 Force max component initial, final = 0.975356 1.151e-11 Final line search alpha, max atom move = 1 1.151e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62206 | 0.62206 | 0.62206 | 0.0 | 79.08 Neigh | 0.055565 | 0.055565 | 0.055565 | 0.0 | 7.06 Comm | 0.027029 | 0.027029 | 0.027029 | 0.0 | 3.44 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.13 Other | | 0.08077 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846970 -388.78389 -388.78389 -384.48241 -341.38858 -177.75797 -634.30068 -388.78389 0 847000 -388.79427 -388.79427 -28.377496 -3.4244467 15.294807 -97.002848 -388.79427 0 847100 -388.79553 -388.79553 -5.3695826 -13.979319 -0.98984258 -1.1395857 -388.79553 0 847200 -388.79561 -388.79561 -3.0622852 -3.4144212 -5.3372004 -0.43523402 -388.79561 0 847300 -388.79561 -388.79561 -2.1585777 0.24106186 -3.6928287 -3.0239662 -388.79561 0 847400 -388.79561 -388.79561 -0.22844851 -0.28931581 -0.042632593 -0.35339712 -388.79561 0 847500 -388.79561 -388.79561 -0.10394043 0.0089813369 -0.16947115 -0.15133148 -388.79561 0 847600 -388.79561 -388.79561 -0.22059034 0.053761908 -0.28185882 -0.4336741 -388.79561 0 847700 -388.79561 -388.79561 -0.1301004 -0.054361164 -0.20334149 -0.13259853 -388.79561 0 847797 -388.79561 -388.79561 0.00019021333 0.00062362496 -5.3545189e-05 5.6021834e-07 -388.79561 0 Loop time of 0.737403 on 1 procs for 827 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.783886722 -388.795612346 -388.795612346 Force two-norm initial, final = 0.921088 1.03115e-06 Force max component initial, final = 0.756636 7.43166e-07 Final line search alpha, max atom move = 1 7.43166e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56753 | 0.56753 | 0.56753 | 0.0 | 76.96 Neigh | 0.069173 | 0.069173 | 0.069173 | 0.0 | 9.38 Comm | 0.026297 | 0.026297 | 0.026297 | 0.0 | 3.57 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.12 Other | | 0.07333 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 166 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847797 -388.88976 -388.88976 -287.30401 -192.9945 -121.14393 -547.77361 -388.88976 0 847800 -388.89048 -388.89048 507.34517 393.41017 270.2016 858.42374 -388.89048 0 847900 -388.90071 -388.90071 19.358275 39.717226 11.756761 6.6008363 -388.90071 0 848000 -388.90088 -388.90088 5.7751803 4.9932497 4.7769132 7.555378 -388.90088 0 848100 -388.90089 -388.90089 -2.0431599 -2.4023524 -1.9348562 -1.792271 -388.90089 0 848200 -388.90089 -388.90089 -0.12122179 -0.41214282 0.2393149 -0.19083744 -388.90089 0 848300 -388.90089 -388.90089 0.00077138723 0.0018869999 0.0010063243 -0.00057916256 -388.90089 0 848400 -388.90089 -388.90089 9.4394629e-06 5.0488234e-05 1.6808752e-05 -3.8978598e-05 -388.90089 0 848500 -388.90089 -388.90089 -5.6504341e-07 3.9411997e-07 -2.3526078e-07 -1.8539894e-06 -388.90089 0 848600 -388.90089 -388.90089 6.6627938e-09 3.3078728e-09 1.3276369e-08 3.4041394e-09 -388.90089 0 848685 -388.90089 -388.90089 1.5367052e-09 -5.636002e-11 8.8656002e-10 3.7799156e-09 -388.90089 0 Loop time of 0.78793 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.889759972 -388.900888738 -388.900888738 Force two-norm initial, final = 0.752443 6.76696e-12 Force max component initial, final = 0.652781 4.50575e-12 Final line search alpha, max atom move = 1 4.50575e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62794 | 0.62794 | 0.62794 | 0.0 | 79.70 Neigh | 0.049807 | 0.049807 | 0.049807 | 0.0 | 6.32 Comm | 0.027227 | 0.027227 | 0.027227 | 0.0 | 3.46 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.12 Other | | 0.08178 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 119 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848685 -389.01175 -389.01175 -404.92758 -248.59975 -113.39905 -852.78395 -389.01175 0 848700 -389.02163 -389.02163 366.26198 400.18172 382.56675 316.03746 -389.02163 0 848800 -389.02494 -389.02494 21.9925 1.7341846 5.6146254 58.628691 -389.02494 0 848900 -389.02504 -389.02504 -2.6249568 -5.2839637 -2.8711811 0.28027451 -389.02504 0 849000 -389.02505 -389.02505 -2.0941213 -4.2096194 -0.35408625 -1.7186581 -389.02505 0 849100 -389.02506 -389.02506 0.15093221 0.32048513 -0.055712614 0.1880241 -389.02506 0 849200 -389.02506 -389.02506 -0.070949113 -0.1116607 -0.027220167 -0.073966477 -389.02506 0 849300 -389.02506 -389.02506 -0.19619283 -0.38663688 0.069447815 -0.27138942 -389.02506 0 849400 -389.02506 -389.02506 -0.0052659322 -0.009821898 0.015167731 -0.02114363 -389.02506 0 849500 -389.02506 -389.02506 0.0029451983 -0.0037157634 0.0068703667 0.0056809915 -389.02506 0 849600 -389.02506 -389.02506 0.00025181551 -0.00011763466 0.00068259863 0.00019048255 -389.02506 0 849700 -389.02506 -389.02506 4.955255e-06 1.3919419e-05 -5.8405323e-06 6.7868781e-06 -389.02506 0 849800 -389.02506 -389.02506 1.0113834e-07 2.4407421e-08 6.0550831e-07 -3.2650071e-07 -389.02506 0 849900 -389.02506 -389.02506 -6.9771932e-10 2.4523518e-10 3.7717091e-10 -2.715564e-09 -389.02506 0 849914 -389.02506 -389.02506 -1.9976187e-09 5.3381217e-09 -6.113445e-09 -5.2175329e-09 -389.02506 0 Loop time of 1.08612 on 1 procs for 1229 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011753792 -389.025058984 -389.025058984 Force two-norm initial, final = 1.10787 1.28717e-11 Force max component initial, final = 1.01528 7.27066e-12 Final line search alpha, max atom move = 1 7.27066e-12 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86256 | 0.86256 | 0.86256 | 0.0 | 79.42 Neigh | 0.07323 | 0.07323 | 0.07323 | 0.0 | 6.74 Comm | 0.037302 | 0.037302 | 0.037302 | 0.0 | 3.43 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.03 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.12 Other | | 0.1115 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 163 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849914 -389.15031 -389.15031 -400.05826 -255.17401 -141.38701 -803.61378 -389.15031 0 850000 -389.16086 -389.16086 43.133556 19.308302 29.847161 80.245206 -389.16086 0 850100 -389.16116 -389.16116 1.8764393 7.2454699 -0.36827061 -1.2478813 -389.16116 0 850200 -389.16116 -389.16116 -1.091226 -2.7272087 -0.48284218 -0.063627309 -389.16116 0 850300 -389.16117 -389.16117 -0.020915927 -0.040848918 0.058279054 -0.080177918 -389.16117 0 850400 -389.16117 -389.16117 -0.029505062 -0.04268688 -0.020629074 -0.025199233 -389.16117 0 850500 -389.16117 -389.16117 -0.0062490225 -0.007777516 -0.0053609236 -0.0056086279 -389.16117 0 850540 -389.16117 -389.16117 -0.00092454943 -0.00078869059 -0.0012211702 -0.0007637875 -389.16117 0 Loop time of 0.570621 on 1 procs for 626 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150309108 -389.161165085 -389.161165085 Force two-norm initial, final = 1.06496 2.59631e-06 Force max component initial, final = 0.955832 1.45143e-06 Final line search alpha, max atom move = 1 1.45143e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44783 | 0.44783 | 0.44783 | 0.0 | 78.48 Neigh | 0.04439 | 0.04439 | 0.04439 | 0.0 | 7.78 Comm | 0.019815 | 0.019815 | 0.019815 | 0.0 | 3.47 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.12 Other | | 0.05777 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 105 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850540 -389.29005 -389.29005 -273.48095 -91.13778 -69.275265 -660.02979 -389.29005 0 850600 -389.29758 -389.29758 92.625041 68.592279 72.567028 136.71582 -389.29758 0 850700 -389.29775 -389.29775 -1.1527764 0.30919534 -2.4442621 -1.3232624 -389.29775 0 850800 -389.29775 -389.29775 -0.18625339 -0.16941973 -0.20664803 -0.18269242 -389.29775 0 850900 -389.29775 -389.29775 -0.064603515 -0.064173935 -0.065396093 -0.064240517 -389.29775 0 851000 -389.29775 -389.29775 0.011441852 0.013646088 0.013249639 0.0074298297 -389.29775 0 851100 -389.29775 -389.29775 0.00048174418 0.00089600548 0.0015150025 -0.00096577543 -389.29775 0 851200 -389.29775 -389.29775 -1.3172022e-07 -1.2017726e-07 7.1641477e-07 -9.9139816e-07 -389.29775 0 851211 -389.29775 -389.29775 -6.8176724e-08 -4.7347786e-06 -1.7775891e-06 6.3078375e-06 -389.29775 0 Loop time of 0.581433 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290054509 -389.297753823 -389.297753823 Force two-norm initial, final = 0.846515 1.02952e-08 Force max component initial, final = 0.78446 7.49849e-09 Final line search alpha, max atom move = 1 7.49849e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46518 | 0.46518 | 0.46518 | 0.0 | 80.01 Neigh | 0.037066 | 0.037066 | 0.037066 | 0.0 | 6.38 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 3.36 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.13 Other | | 0.0588 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851211 -389.41707 -389.41707 -160.98043 46.067917 -9.3564752 -519.65274 -389.41707 0 851300 -389.42229 -389.42229 0.1392111 3.6200123 -0.41459079 -2.7877882 -389.42229 0 851400 -389.42233 -389.42233 -5.598023 -4.7706725 -4.6832848 -7.3401119 -389.42233 0 851500 -389.42234 -389.42234 0.20276766 0.68779804 0.83680501 -0.91630008 -389.42234 0 851600 -389.42234 -389.42234 -0.10631396 -0.098988268 0.040310927 -0.26026455 -389.42234 0 851700 -389.42234 -389.42234 -0.033372766 -0.057318206 -0.065636825 0.022836733 -389.42234 0 851800 -389.42234 -389.42234 2.1395239e-07 -0.000173179 5.4887219e-05 0.00011893364 -389.42234 0 851900 -389.42234 -389.42234 -9.8821547e-05 -9.6945205e-05 -0.00012662139 -7.2898045e-05 -389.42234 0 852000 -389.42234 -389.42234 1.2889345e-09 4.4530316e-09 -1.1666462e-08 1.1080233e-08 -389.42234 0 852100 -389.42234 -389.42234 -1.1416976e-08 2.3426247e-08 -3.8316774e-08 -1.9360401e-08 -389.42234 0 852115 -389.42234 -389.42234 1.4450051e-08 2.7700265e-08 4.2305002e-09 1.1419387e-08 -389.42234 0 Loop time of 0.76912 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417071686 -389.422342877 -389.422342877 Force two-norm initial, final = 0.66564 3.59919e-11 Force max component initial, final = 0.617314 3.28855e-11 Final line search alpha, max atom move = 1 3.28855e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61606 | 0.61606 | 0.61606 | 0.0 | 80.10 Neigh | 0.048508 | 0.048508 | 0.048508 | 0.0 | 6.31 Comm | 0.026124 | 0.026124 | 0.026124 | 0.0 | 3.40 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.13 Other | | 0.07724 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852115 -389.52138 -389.52138 -97.104338 100.84677 21.958656 -414.11844 -389.52138 0 852200 -389.52433 -389.52433 1.8103039 0.73703791 3.2093011 1.4845726 -389.52433 0 852300 -389.52435 -389.52435 0.12809373 0.234722 -0.1263807 0.27593988 -389.52435 0 852400 -389.52435 -389.52435 -0.053635672 -0.073852731 -0.054458979 -0.032595305 -389.52435 0 852500 -389.52435 -389.52435 -0.13626089 -0.16215833 -0.12123965 -0.12538469 -389.52435 0 852505 -389.52435 -389.52435 0.0014469353 -0.031452768 0.022435058 0.013358516 -389.52435 0 Loop time of 0.343171 on 1 procs for 390 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521379144 -389.524348451 -389.524348451 Force two-norm initial, final = 0.540363 5.1559e-05 Force max component initial, final = 0.491794 3.73347e-05 Final line search alpha, max atom move = 1 3.73347e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.274 | 0.274 | 0.274 | 0.0 | 79.84 Neigh | 0.022176 | 0.022176 | 0.022176 | 0.0 | 6.46 Comm | 0.011589 | 0.011589 | 0.011589 | 0.0 | 3.38 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.11 Other | | 0.03493 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852505 -389.59429 -389.59429 -110.33436 41.794533 31.793226 -404.59084 -389.59429 0 852600 -389.59617 -389.59617 -1.6718247 0.64425702 -2.9988267 -2.6609043 -389.59617 0 852700 -389.59619 -389.59619 0.078974951 -0.089555504 0.36705635 -0.040575995 -389.59619 0 852800 -389.59619 -389.59619 -0.19947144 -0.11778021 -0.21240652 -0.26822758 -389.59619 0 852900 -389.59619 -389.59619 0.017518444 -0.14002668 0.26844663 -0.07586462 -389.59619 0 853000 -389.59619 -389.59619 -0.00087085772 -0.0010707755 -0.00037790424 -0.0011638934 -389.59619 0 853100 -389.59619 -389.59619 -4.9979631e-05 -4.4222401e-05 -5.6997168e-05 -4.8719324e-05 -389.59619 0 853200 -389.59619 -389.59619 -4.6645283e-06 -7.6998094e-06 -3.6678489e-06 -2.6259267e-06 -389.59619 0 853300 -389.59619 -389.59619 9.2660643e-08 1.1357398e-07 8.977286e-08 7.4635092e-08 -389.59619 0 853400 -389.59619 -389.59619 9.3772375e-09 3.4141716e-09 1.323132e-08 1.1486221e-08 -389.59619 0 853438 -389.59619 -389.59619 1.4911571e-09 3.897147e-09 -4.2261754e-09 4.8024997e-09 -389.59619 0 Loop time of 0.793016 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.594287058 -389.596185818 -389.596185818 Force two-norm initial, final = 0.501487 9.07668e-12 Force max component initial, final = 0.480408 5.70416e-12 Final line search alpha, max atom move = 1 5.70416e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65346 | 0.65346 | 0.65346 | 0.0 | 82.40 Neigh | 0.02916 | 0.02916 | 0.02916 | 0.0 | 3.68 Comm | 0.025958 | 0.025958 | 0.025958 | 0.0 | 3.27 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.13 Other | | 0.0832 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14533 ave 14533 max 14533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14533 Ave neighs/atom = 125.284 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853438 -389.63609 -389.63609 -65.369689 -26.442575 42.667342 -212.33383 -389.63609 0 853500 -389.63654 -389.63654 3.8463665 3.8140382 3.206171 4.5188903 -389.63654 0 853600 -389.63655 -389.63655 0.21784271 -0.11615425 2.9747018 -2.2050195 -389.63655 0 853700 -389.63655 -389.63655 -0.083723116 -0.05494513 -0.10597371 -0.090250509 -389.63655 0 853800 -389.63655 -389.63655 -0.01832965 0.053209241 0.0020837542 -0.11028195 -389.63655 0 853900 -389.63655 -389.63655 -3.6455245e-05 0.00059071904 -0.0011229218 0.00042283705 -389.63655 0 854000 -389.63655 -389.63655 -1.546052e-07 -1.4372513e-07 1.05166e-06 -1.3717505e-06 -389.63655 0 854100 -389.63655 -389.63655 -2.0308188e-10 -7.442811e-09 -9.8202479e-09 1.6653813e-08 -389.63655 0 854200 -389.63655 -389.63655 -3.2522055e-10 1.2190407e-09 -2.4055351e-09 2.108327e-10 -389.63655 0 854286 -389.63655 -389.63655 -6.829838e-09 -6.0274338e-09 -7.9853973e-09 -6.4766829e-09 -389.63655 0 Loop time of 0.708855 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.636091218 -389.636554973 -389.636554973 Force two-norm initial, final = 0.265684 1.47283e-11 Force max component initial, final = 0.252084 9.47843e-12 Final line search alpha, max atom move = 1 9.47843e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58675 | 0.58675 | 0.58675 | 0.0 | 82.77 Neigh | 0.021919 | 0.021919 | 0.021919 | 0.0 | 3.09 Comm | 0.023768 | 0.023768 | 0.023768 | 0.0 | 3.35 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.13 Other | | 0.07532 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854286 -389.65045 -389.65045 -16.173201 -49.871836 56.818225 -55.465992 -389.65045 0 854300 -389.65048 -389.65048 14.42798 1.7293075 13.393112 28.161521 -389.65048 0 854400 -389.65048 -389.65048 -0.83145298 -0.11821973 -1.6114902 -0.764649 -389.65048 0 854500 -389.65048 -389.65048 -0.53207382 -1.0080914 -0.62477614 0.036646121 -389.65048 0 854600 -389.65048 -389.65048 -0.3604803 -0.63716067 -0.48497165 0.040691412 -389.65048 0 854700 -389.65048 -389.65048 -0.0019784976 0.0001068442 -0.00092391405 -0.0051184229 -389.65048 0 854771 -389.65048 -389.65048 0.016427377 0.020937341 0.014267326 0.014077465 -389.65048 0 Loop time of 0.410636 on 1 procs for 485 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.650451328 -389.650481312 -389.650481312 Force two-norm initial, final = 0.112024 3.5131e-05 Force max component initial, final = 0.0674488 2.48556e-05 Final line search alpha, max atom move = 1 2.48556e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34486 | 0.34486 | 0.34486 | 0.0 | 83.98 Neigh | 0.0071011 | 0.0071011 | 0.0071011 | 0.0 | 1.73 Comm | 0.013491 | 0.013491 | 0.013491 | 0.0 | 3.29 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.14 Other | | 0.04453 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14483 ave 14483 max 14483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14483 Ave neighs/atom = 124.853 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854771 -389.64297 -389.64297 11.73086 -66.457838 69.981549 31.66887 -389.64297 0 854800 -389.64299 -389.64299 0.50206626 0.2976154 1.6113997 -0.40281632 -389.64299 0 854900 -389.64299 -389.64299 0.30911743 0.2727089 0.33241889 0.32222449 -389.64299 0 855000 -389.64299 -389.64299 0.33635715 -0.023292671 0.36454984 0.66781427 -389.64299 0 855100 -389.64299 -389.64299 0.14699464 0.16570296 0.17370347 0.10157751 -389.64299 0 855200 -389.64299 -389.64299 0.0069380156 0.012201231 0.040438329 -0.031825513 -389.64299 0 855300 -389.64299 -389.64299 0.0021520088 2.274744e-05 0.0052012418 0.0012320371 -389.64299 0 855400 -389.64299 -389.64299 1.5667733e-05 6.2267782e-05 -4.0504828e-05 2.5240245e-05 -389.64299 0 855500 -389.64299 -389.64299 -8.5824205e-07 1.4586365e-06 2.1243895e-07 -4.2458016e-06 -389.64299 0 855600 -389.64299 -389.64299 4.0734248e-09 4.3198509e-09 -1.8881717e-09 9.7885951e-09 -389.64299 0 855646 -389.64299 -389.64299 1.3390142e-07 1.0518017e-07 1.7287281e-07 1.2365128e-07 -389.64299 0 Loop time of 0.71967 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.642974219 -389.642991665 -389.642991665 Force two-norm initial, final = 0.120869 2.82121e-10 Force max component initial, final = 0.0830731 2.05197e-10 Final line search alpha, max atom move = 1 2.05197e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61596 | 0.61596 | 0.61596 | 0.0 | 85.59 Neigh | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.12 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 3.16 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.13 Other | | 0.07901 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 855646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855646 -389.62069 -389.62069 20.690724 -97.34124 67.225085 92.188328 -389.62069 0 855700 -389.62076 -389.62076 -0.65662991 -0.64228506 -0.67176964 -0.65583504 -389.62076 0 855800 -389.62077 -389.62077 -0.086612174 0.11524192 -0.3475732 -0.027505237 -389.62077 0 855900 -389.62077 -389.62077 -0.013343924 -0.0079128262 -0.019168341 -0.012950604 -389.62077 0 856000 -389.62077 -389.62077 -0.034730079 -0.0097178582 -0.058569863 -0.035902516 -389.62077 0 856100 -389.62077 -389.62077 -8.1597026e-05 0.0009183913 -0.00094752976 -0.00021565262 -389.62077 0 856200 -389.62077 -389.62077 -3.2019217e-09 1.6474585e-07 4.4290866e-07 -6.1726027e-07 -389.62077 0 856300 -389.62077 -389.62077 -5.4092417e-08 -5.6375529e-08 -5.1516193e-09 -1.007501e-07 -389.62077 0 856371 -389.62077 -389.62077 8.3332224e-09 8.6257615e-09 9.5957905e-09 6.7781151e-09 -389.62077 0 Loop time of 0.587975 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 = -389.620687861 -389.620765282 -389.620765282 Force two-norm initial, final = 0.179227 1.8062e-11 Force max component initial, final = 0.115553 1.13906e-11 Final line search alpha, max atom move = 1 1.13906e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49617 | 0.49617 | 0.49617 | 0.0 | 84.39 Neigh | 0.010063 | 0.010063 | 0.010063 | 0.0 | 1.71 Comm | 0.01883 | 0.01883 | 0.01883 | 0.0 | 3.20 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.13 Other | | 0.06196 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856371 -389.59009 -389.59009 6.0707778 -173.54863 52.256108 139.50486 -389.59009 0 856400 -389.59023 -389.59023 0.034560542 0.62584436 -9.7873592 9.2651964 -389.59023 0 856500 -389.59025 -389.59025 -1.9691145 -2.0820237 0.84280056 -4.6681205 -389.59025 0 856600 -389.59025 -389.59025 -0.41416116 -0.12237507 -0.31661597 -0.80349243 -389.59025 0 856700 -389.59025 -389.59025 -0.66179442 -0.22298434 -1.1197797 -0.6426192 -389.59025 0 856800 -389.59025 -389.59025 -0.53705925 -0.30248197 -0.69179168 -0.61690409 -389.59025 0 856900 -389.59025 -389.59025 -0.16105762 -0.26904082 -0.18470233 -0.029429708 -389.59025 0 857000 -389.59025 -389.59025 -0.10323487 -0.17554291 -0.022629281 -0.11153242 -389.59025 0 857100 -389.59025 -389.59025 -0.013411223 0.12258415 -0.16431842 0.0015005985 -389.59025 0 857200 -389.59025 -389.59025 -0.012614448 -0.012980507 -0.014431611 -0.010431227 -389.59025 0 857300 -389.59025 -389.59025 -0.00085137952 -0.00082763549 -0.00074373541 -0.00098276767 -389.59025 0 857400 -389.59025 -389.59025 -1.2428978e-05 5.0206638e-05 -5.4972474e-05 -3.25211e-05 -389.59025 0 857484 -389.59025 -389.59025 1.1035054e-07 4.3095482e-09 1.930301e-07 1.3371198e-07 -389.59025 0 Loop time of 0.914709 on 1 procs for 1113 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.590088766 -389.59025342 -389.59025342 Force two-norm initial, final = 0.273057 3.86275e-09 Force max component initial, final = 0.206024 8.85582e-10 Final line search alpha, max atom move = 1 8.85582e-10 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77395 | 0.77395 | 0.77395 | 0.0 | 84.61 Neigh | 0.012492 | 0.012492 | 0.012492 | 0.0 | 1.37 Comm | 0.029002 | 0.029002 | 0.029002 | 0.0 | 3.17 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.03 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.14 Other | | 0.09778 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857484 -389.55641 -389.55641 -21.86274 -237.03189 18.560085 152.88358 -389.55641 0 857500 -389.55656 -389.55656 23.104735 32.713089 11.547813 25.053303 -389.55656 0 857600 -389.5566 -389.5566 0.11032487 0.1587754 0.10112442 0.071074781 -389.5566 0 857700 -389.5566 -389.5566 -0.15999059 -0.19099091 -0.031598989 -0.25738189 -389.5566 0 857800 -389.5566 -389.5566 -0.034135315 -0.070550341 -0.010185441 -0.021670163 -389.5566 0 857900 -389.5566 -389.5566 0.06747917 0.088904895 0.054775107 0.058757508 -389.5566 0 857951 -389.5566 -389.5566 -0.00052493067 -0.0017274504 0.00019915383 -4.6495386e-05 -389.5566 0 Loop time of 0.399293 on 1 procs for 467 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 = -389.556412983 -389.556597705 -389.556597705 Force two-norm initial, final = 0.336624 2.15671e-06 Force max component initial, final = 0.28139 2.05128e-06 Final line search alpha, max atom move = 1 2.05128e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33348 | 0.33348 | 0.33348 | 0.0 | 83.52 Neigh | 0.009383 | 0.009383 | 0.009383 | 0.0 | 2.35 Comm | 0.01306 | 0.01306 | 0.01306 | 0.0 | 3.27 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.13 Other | | 0.04274 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857951 -389.52189 -389.52189 -29.042922 -213.52195 -27.838936 154.23212 -389.52189 0 858000 -389.52206 -389.52206 0.5212566 -1.6781862 -4.4181164 7.6600724 -389.52206 0 858100 -389.52207 -389.52207 -0.072173345 -0.12299854 0.29081927 -0.38434076 -389.52207 0 858200 -389.52207 -389.52207 -0.095898085 -0.09798419 -0.083227235 -0.10648283 -389.52207 0 858300 -389.52207 -389.52207 -0.036010971 0.02026928 -0.13188097 0.0035787736 -389.52207 0 858400 -389.52207 -389.52207 0.00057307606 6.9647515e-05 0.0030784976 -0.0014289169 -389.52207 0 858500 -389.52207 -389.52207 0.00010605856 0.00053766507 -0.00012656684 -9.2922558e-05 -389.52207 0 858503 -389.52207 -389.52207 0.00024745138 0.00066522695 -2.4005723e-05 0.00010113291 -389.52207 0 Loop time of 0.474366 on 1 procs for 552 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 = -389.521890726 -389.522074472 -389.522074472 Force two-norm initial, final = 0.315417 8.54026e-07 Force max component initial, final = 0.253475 7.89876e-07 Final line search alpha, max atom move = 1 7.89876e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39999 | 0.39999 | 0.39999 | 0.0 | 84.32 Neigh | 0.0069926 | 0.0069926 | 0.0069926 | 0.0 | 1.47 Comm | 0.01507 | 0.01507 | 0.01507 | 0.0 | 3.18 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.13 Other | | 0.05156 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858503 -389.48989 -389.48989 -7.837343 -58.876079 -67.014735 102.37878 -389.48989 0 858600 -389.48998 -389.48998 -0.95326942 -10.707235 7.7267753 0.12065131 -389.48998 0 858700 -389.48998 -389.48998 -0.0025961681 -0.000307653 -0.011402806 0.0039219544 -389.48998 0 858800 -389.48998 -389.48998 -0.0012851817 0.0037347744 -0.0011674906 -0.006422829 -389.48998 0 858900 -389.48998 -389.48998 -0.0032775306 -0.0084804848 -0.013176523 0.011824416 -389.48998 0 859000 -389.48998 -389.48998 -4.0866216e-06 3.6593116e-06 2.4376393e-06 -1.8356816e-05 -389.48998 0 859100 -389.48998 -389.48998 8.1017023e-07 3.0884979e-06 2.6273712e-06 -3.2853584e-06 -389.48998 0 859200 -389.48998 -389.48998 -6.8347488e-08 -1.3230714e-07 4.055161e-08 -1.1328693e-07 -389.48998 0 859289 -389.48998 -389.48998 1.2767506e-08 1.3657638e-08 1.7728299e-08 6.9165808e-09 -389.48998 0 Loop time of 0.673297 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.489886781 -389.489982371 -389.489982371 Force two-norm initial, final = 0.162775 3.1408e-11 Force max component initial, final = 0.121533 2.10476e-11 Final line search alpha, max atom move = 1 2.10476e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56665 | 0.56665 | 0.56665 | 0.0 | 84.16 Neigh | 0.012012 | 0.012012 | 0.012012 | 0.0 | 1.78 Comm | 0.021491 | 0.021491 | 0.021491 | 0.0 | 3.19 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.13 Other | | 0.07212 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859289 -389.46582 -389.46582 82.20984 173.44341 -56.219899 129.40601 -389.46582 0 859300 -389.46594 -389.46594 -32.795496 -60.490067 -24.908835 -12.987585 -389.46594 0 859400 -389.46599 -389.46599 -0.98996563 -0.29375772 -1.6875031 -0.98863604 -389.46599 0 859500 -389.466 -389.466 0.59170931 0.18690187 1.9530648 -0.3648387 -389.466 0 859600 -389.466 -389.466 0.14040281 0.15194429 0.15159727 0.11766688 -389.466 0 859700 -389.466 -389.466 -0.075945159 -0.069280945 -0.086795481 -0.071759052 -389.466 0 859800 -389.466 -389.466 0.00054459121 0.00050489741 0.00066605829 0.00046281793 -389.466 0 859860 -389.466 -389.466 -1.8537097e-05 -0.00013840136 3.5242536e-05 4.7547532e-05 -389.466 0 Loop time of 0.501235 on 1 procs for 571 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465822206 -389.46599554 -389.46599554 Force two-norm initial, final = 0.267119 1.87537e-07 Force max component initial, final = 0.205895 1.64281e-07 Final line search alpha, max atom move = 1 1.64281e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41974 | 0.41974 | 0.41974 | 0.0 | 83.74 Neigh | 0.0099864 | 0.0099864 | 0.0099864 | 0.0 | 1.99 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 3.23 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.14 Other | | 0.05446 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859860 -389.4507 -389.4507 33.353156 37.723989 -44.187274 106.52276 -389.4507 0 859900 -389.45077 -389.45077 -1.7857009 -7.9062655 1.1602258 1.3889369 -389.45077 0 860000 -389.45078 -389.45078 0.20394863 0.36132896 0.17645539 0.074061536 -389.45078 0 860100 -389.45078 -389.45078 0.057828241 -0.23004977 0.1050912 0.2984433 -389.45078 0 860200 -389.45078 -389.45078 0.015688895 0.29468189 0.066070674 -0.31368587 -389.45078 0 860300 -389.45078 -389.45078 -0.00020340412 0.00011332485 0.00073932196 -0.0014628592 -389.45078 0 860400 -389.45078 -389.45078 0.00017894127 0.0019602522 -0.00041344339 -0.001009985 -389.45078 0 860482 -389.45078 -389.45078 0.00013509905 0.00013294786 0.00014570336 0.00012664592 -389.45078 0 Loop time of 0.535471 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450704636 -389.450776638 -389.450776638 Force two-norm initial, final = 0.144891 2.93996e-07 Force max component initial, final = 0.126469 1.73015e-07 Final line search alpha, max atom move = 1 1.73015e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44524 | 0.44524 | 0.44524 | 0.0 | 83.15 Neigh | 0.01423 | 0.01423 | 0.01423 | 0.0 | 2.66 Comm | 0.017317 | 0.017317 | 0.017317 | 0.0 | 3.23 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.13 Other | | 0.05785 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860482 -389.43606 -389.43606 39.528505 10.713877 -10.276225 118.14786 -389.43606 0 860500 -389.43612 -389.43612 12.439095 9.425617 15.040969 12.8507 -389.43612 0 860600 -389.43614 -389.43614 -0.16317464 -0.9283579 0.94401692 -0.50518295 -389.43614 0 860700 -389.43614 -389.43614 0.00021726074 -0.0007328964 -0.0019234163 0.0033080949 -389.43614 0 860759 -389.43614 -389.43614 -0.00020161509 -0.0090838638 0.0055640934 0.0029149251 -389.43614 0 Loop time of 0.22235 on 1 procs for 277 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436060277 -389.436139805 -389.436139805 Force two-norm initial, final = 0.142296 1.52174e-05 Force max component initial, final = 0.140279 1.07861e-05 Final line search alpha, max atom move = 1 1.07861e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1824 | 0.1824 | 0.1824 | 0.0 | 82.03 Neigh | 0.0089738 | 0.0089738 | 0.0089738 | 0.0 | 4.04 Comm | 0.0074902 | 0.0074902 | 0.0074902 | 0.0 | 3.37 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.03 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.13 Other | | 0.02315 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860759 -389.42354 -389.42354 -6.0651244 -130.49885 11.857825 100.44565 -389.42354 0 860800 -389.4236 -389.4236 -1.9281402 1.237093 -3.978496 -3.0430176 -389.4236 0 860900 -389.4236 -389.4236 -0.33524877 -0.66499209 -0.23419654 -0.10655769 -389.4236 0 861000 -389.4236 -389.4236 -0.40148437 -0.067931836 -0.29853945 -0.83798183 -389.4236 0 861100 -389.4236 -389.4236 -0.047270937 -0.064195277 -0.046556198 -0.031061335 -389.4236 0 861200 -389.4236 -389.4236 -0.01618466 -0.0087048849 -0.020772412 -0.019076682 -389.4236 0 861300 -389.4236 -389.4236 2.0266845e-06 9.5932668e-05 -5.886653e-05 -3.0986085e-05 -389.4236 0 861346 -389.4236 -389.4236 -1.2406844e-05 7.5766819e-05 -1.0403847e-05 -0.0001025835 -389.4236 0 Loop time of 0.499019 on 1 procs for 587 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423536262 -389.4236027 -389.4236027 Force two-norm initial, final = 0.196409 1.56317e-07 Force max component initial, final = 0.154952 1.21788e-07 Final line search alpha, max atom move = 1 1.21788e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41815 | 0.41815 | 0.41815 | 0.0 | 83.80 Neigh | 0.0098112 | 0.0098112 | 0.0098112 | 0.0 | 1.97 Comm | 0.016291 | 0.016291 | 0.016291 | 0.0 | 3.26 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.14 Other | | 0.05394 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861346 -389.42103 -389.42103 -6.2969868 -146.16619 31.583998 95.691227 -389.42103 0 861400 -389.4211 -389.4211 -3.0144465 -6.6305639 -0.39301372 -2.0197617 -389.4211 0 861500 -389.4211 -389.4211 0.0069100809 -0.17047183 0.15178162 0.039420452 -389.4211 0 861600 -389.4211 -389.4211 -0.043309913 -0.057413375 -0.048966643 -0.023549722 -389.4211 0 861700 -389.4211 -389.4211 1.7935384e-06 -0.00066462683 -0.00027234979 0.00094235723 -389.4211 0 861800 -389.4211 -389.4211 1.968173e-09 -3.0781744e-09 1.6714436e-07 -1.5816167e-07 -389.4211 0 861900 -389.4211 -389.4211 -1.0876404e-08 -4.4338407e-09 -7.102067e-08 4.28253e-08 -389.4211 0 861969 -389.4211 -389.4211 2.3791415e-09 2.9254671e-09 3.3246106e-09 8.8734668e-10 -389.4211 0 Loop time of 0.540262 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421027933 -389.421096879 -389.421096879 Force two-norm initial, final = 0.211321 8.7392e-12 Force max component initial, final = 0.173556 3.9474e-12 Final line search alpha, max atom move = 1 3.9474e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45789 | 0.45789 | 0.45789 | 0.0 | 84.75 Neigh | 0.005048 | 0.005048 | 0.005048 | 0.0 | 0.93 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 3.16 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.14 Other | | 0.05937 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861969 -389.42594 -389.42594 85.251447 65.9273 44.700427 145.12661 -389.42594 0 862000 -389.42603 -389.42603 -3.895577 -13.567534 15.347312 -13.466508 -389.42603 0 862100 -389.42605 -389.42605 0.1173933 -0.28080116 0.18281967 0.4501614 -389.42605 0 862200 -389.42605 -389.42605 -0.0069176945 -0.077035111 0.040019186 0.016262841 -389.42605 0 862300 -389.42605 -389.42605 -0.0079165303 -0.00055623593 -0.015667272 -0.0075260833 -389.42605 0 862379 -389.42605 -389.42605 3.0847899e-06 4.0541191e-06 2.823002e-06 2.3772487e-06 -389.42605 0 Loop time of 0.338565 on 1 procs for 410 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425937116 -389.426048474 -389.426048474 Force two-norm initial, final = 0.197332 5.89854e-08 Force max component initial, final = 0.172322 1.53141e-08 Final line search alpha, max atom move = 1 1.53141e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27864 | 0.27864 | 0.27864 | 0.0 | 82.30 Neigh | 0.013032 | 0.013032 | 0.013032 | 0.0 | 3.85 Comm | 0.011089 | 0.011089 | 0.011089 | 0.0 | 3.28 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.13 Other | | 0.03527 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862379 -389.434 -389.434 155.60396 206.79958 43.38114 216.63117 -389.434 0 862400 -389.43423 -389.43423 -63.056406 -58.057393 -30.82599 -100.28584 -389.43423 0 862500 -389.43432 -389.43432 -0.3331218 -2.7844271 -1.8272809 3.6123427 -389.43432 0 862600 -389.43432 -389.43432 0.13431939 0.17136596 0.060090523 0.17150168 -389.43432 0 862700 -389.43432 -389.43432 0.11340052 -0.035804159 0.20173937 0.17426636 -389.43432 0 862800 -389.43432 -389.43432 -0.013408182 -0.0064031508 -0.015426611 -0.018394784 -389.43432 0 862900 -389.43432 -389.43432 0.0031268385 0.0038158048 0.0032405567 0.002324154 -389.43432 0 863000 -389.43432 -389.43432 -4.2873714e-05 -6.7666104e-05 -3.9691204e-05 -2.1263834e-05 -389.43432 0 863100 -389.43432 -389.43432 1.5794347e-06 1.6433312e-05 7.75115e-06 -1.9446157e-05 -389.43432 0 863200 -389.43432 -389.43432 -1.1995847e-07 -2.3328227e-07 -1.6853494e-07 4.1941816e-08 -389.43432 0 863273 -389.43432 -389.43432 -7.2586906e-09 1.2204442e-09 -1.9627819e-08 -3.3686973e-09 -389.43432 0 Loop time of 0.718474 on 1 procs for 894 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433995789 -389.434321015 -389.434321015 Force two-norm initial, final = 0.360599 2.70903e-11 Force max component initial, final = 0.257257 2.33171e-11 Final line search alpha, max atom move = 1 2.33171e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59835 | 0.59835 | 0.59835 | 0.0 | 83.28 Neigh | 0.020526 | 0.020526 | 0.020526 | 0.0 | 2.86 Comm | 0.023345 | 0.023345 | 0.023345 | 0.0 | 3.25 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.13 Other | | 0.07513 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863273 -389.44421 -389.44421 169.24398 205.18065 21.910197 280.64108 -389.44421 0 863300 -389.44471 -389.44471 22.783282 2.4462978 -16.409855 82.313402 -389.44471 0 863400 -389.44482 -389.44482 -4.4409677 -2.0937253 -7.5082434 -3.7209343 -389.44482 0 863500 -389.44482 -389.44482 -0.19454907 -0.42379205 -0.086140739 -0.073714424 -389.44482 0 863600 -389.44482 -389.44482 -0.069671536 0.076874742 -0.2512222 -0.034667154 -389.44482 0 863700 -389.44482 -389.44482 -0.0080381215 0.043266277 -0.0013786847 -0.066001957 -389.44482 0 863745 -389.44482 -389.44482 0.040642098 0.053126772 0.049603288 0.019196233 -389.44482 0 Loop time of 0.4155 on 1 procs for 472 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4442129 -389.444821172 -389.444821172 Force two-norm initial, final = 0.415517 9.09396e-05 Force max component initial, final = 0.333347 6.31131e-05 Final line search alpha, max atom move = 1 6.31131e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33765 | 0.33765 | 0.33765 | 0.0 | 81.26 Neigh | 0.019433 | 0.019433 | 0.019433 | 0.0 | 4.68 Comm | 0.013941 | 0.013941 | 0.013941 | 0.0 | 3.36 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.09 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.13 Other | | 0.04358 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 45 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863745 -389.45532 -389.45532 154.10645 130.90796 11.6537 319.75769 -389.45532 0 863800 -389.45605 -389.45605 26.024043 25.85322 42.896149 9.3227596 -389.45605 0 863900 -389.45611 -389.45611 4.1669939 -0.38516506 5.6405319 7.2456149 -389.45611 0 864000 -389.45611 -389.45611 0.089730132 -0.34437303 0.39346058 0.22010285 -389.45611 0 864100 -389.45611 -389.45611 0.025023768 0.3448987 -0.50896525 0.23913786 -389.45611 0 864200 -389.45611 -389.45611 0.070762812 0.062991271 0.041588088 0.10770908 -389.45611 0 864300 -389.45611 -389.45611 0.027930188 -0.0025992132 0.038255947 0.04813383 -389.45611 0 864400 -389.45611 -389.45611 0.081802783 0.054433212 0.084924456 0.10605068 -389.45611 0 864500 -389.45611 -389.45611 0.0046583347 -0.025023512 0.020861432 0.018137083 -389.45611 0 864597 -389.45611 -389.45611 -0.001062494 -0.00029143574 -0.00035038767 -0.0025456586 -389.45611 0 Loop time of 0.747995 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455318349 -389.45610904 -389.45610904 Force two-norm initial, final = 0.412508 3.09766e-06 Force max component initial, final = 0.379918 3.02412e-06 Final line search alpha, max atom move = 1 3.02412e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6041 | 0.6041 | 0.6041 | 0.0 | 80.76 Neigh | 0.038238 | 0.038238 | 0.038238 | 0.0 | 5.11 Comm | 0.025867 | 0.025867 | 0.025867 | 0.0 | 3.46 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.13 Other | | 0.07866 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864597 -389.46489 -389.46489 182.01532 93.46206 31.139387 421.4445 -389.46489 0 864600 -389.46501 -389.46501 43.831412 44.691257 44.670676 42.132305 -389.46501 0 864700 -389.46623 -389.46623 -5.3240172 -4.095262 -10.818317 -1.0584723 -389.46623 0 864800 -389.46624 -389.46624 0.28289932 0.26531779 0.20976538 0.37361479 -389.46624 0 864900 -389.46624 -389.46624 0.10246901 0.19128737 0.076618955 0.039500698 -389.46624 0 865000 -389.46624 -389.46624 0.0035453754 -0.0016788026 0.016070584 -0.0037556555 -389.46624 0 865100 -389.46624 -389.46624 0.28548167 0.20951732 0.31170518 0.33522251 -389.46624 0 865200 -389.46624 -389.46624 0.028593844 0.014328781 0.083287454 -0.011834701 -389.46624 0 865300 -389.46624 -389.46624 0.0016140337 -0.013023022 0.013455065 0.004410059 -389.46624 0 865400 -389.46624 -389.46624 -0.0002631433 -0.00040751179 -6.5231124e-05 -0.000316687 -389.46624 0 865500 -389.46624 -389.46624 4.6055468e-06 -0.00015281584 2.1227996e-05 0.00014540448 -389.46624 0 865600 -389.46624 -389.46624 0.00027742712 0.00035663046 0.00017937487 0.00029627604 -389.46624 0 865700 -389.46624 -389.46624 3.8535871e-08 8.7869426e-07 -1.3517575e-06 5.8867082e-07 -389.46624 0 865800 -389.46624 -389.46624 1.8753982e-08 1.6049058e-08 2.0287164e-08 1.9925725e-08 -389.46624 0 865864 -389.46624 -389.46624 2.918755e-08 4.420813e-08 2.5122381e-08 1.823214e-08 -389.46624 0 Loop time of 1.04761 on 1 procs for 1267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46489284 -389.466238042 -389.466238042 Force two-norm initial, final = 0.516723 6.52749e-11 Force max component initial, final = 0.500893 5.25649e-11 Final line search alpha, max atom move = 1 5.25649e-11 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87503 | 0.87503 | 0.87503 | 0.0 | 83.53 Neigh | 0.022683 | 0.022683 | 0.022683 | 0.0 | 2.17 Comm | 0.03452 | 0.03452 | 0.03452 | 0.0 | 3.30 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.03 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.13 Other | | 0.1138 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865864 -389.46825 -389.46825 5.3042145 -21.595203 28.08233 9.4255165 -389.46825 0 865900 -389.46825 -389.46825 0.31921279 0.44513 0.24997724 0.26253111 -389.46825 0 866000 -389.46825 -389.46825 -0.087027016 -0.14071545 -0.025694953 -0.094670644 -389.46825 0 866100 -389.46825 -389.46825 -0.051851657 -0.10868568 -0.035926429 -0.010942861 -389.46825 0 866200 -389.46825 -389.46825 -0.088935092 -0.090047454 -0.063091594 -0.11366623 -389.46825 0 866300 -389.46825 -389.46825 -0.0032669309 -0.0038446549 -0.0031422958 -0.0028138421 -389.46825 0 866400 -389.46825 -389.46825 -7.8186754e-07 -5.3359583e-06 -6.5691096e-07 3.6472666e-06 -389.46825 0 866500 -389.46825 -389.46825 -7.873319e-08 7.0189165e-08 -3.0249587e-07 -3.8928634e-09 -389.46825 0 866600 -389.46825 -389.46825 -4.2715358e-09 -1.1577964e-08 4.930116e-10 -1.7296551e-09 -389.46825 0 866646 -389.46825 -389.46825 -1.0177444e-09 -1.7528361e-09 -4.3932635e-09 3.0928664e-09 -389.46825 0 Loop time of 0.640349 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468249004 -389.468250715 -389.468250715 Force two-norm initial, final = 0.0436329 8.0083e-12 Force max component initial, final = 0.0333884 5.22322e-12 Final line search alpha, max atom move = 1 5.22322e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5468 | 0.5468 | 0.5468 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020571 | 0.020571 | 0.020571 | 0.0 | 3.21 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.14 Other | | 0.0719 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14302 Ave neighs/atom = 123.293 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 : 866646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866646 -389.45589 -389.45589 -145.60008 -114.59309 10.738211 -332.94537 -389.45589 0 866700 -389.45674 -389.45674 -4.5221793 -2.5134979 -5.7064205 -5.3466196 -389.45674 0 866800 -389.45684 -389.45684 -2.5693223 -2.8938867 -3.2416816 -1.5723986 -389.45684 0 866900 -389.45685 -389.45685 -1.4732642 -2.1844861 0.17116242 -2.4064688 -389.45685 0 867000 -389.45685 -389.45685 -0.7975375 -2.5184926 0.31621119 -0.19033114 -389.45685 0 867100 -389.45685 -389.45685 0.30553476 0.35787987 0.24043049 0.31829391 -389.45685 0 867200 -389.45685 -389.45685 0.18041634 0.21938135 0.25516459 0.066703092 -389.45685 0 867300 -389.45685 -389.45685 0.18667642 0.21186038 0.16663886 0.18153002 -389.45685 0 867400 -389.45685 -389.45685 0.1892943 0.33056207 0.091705144 0.14561568 -389.45685 0 867500 -389.45685 -389.45685 0.0033154726 -0.00069904708 0.0058693179 0.0047761469 -389.45685 0 867600 -389.45685 -389.45685 0.00057586942 0.0022416815 -0.00027214402 -0.00024192918 -389.45685 0 867700 -389.45685 -389.45685 4.8659054e-05 0.00017261879 -3.3328546e-05 6.6869212e-06 -389.45685 0 867723 -389.45685 -389.45685 1.5985938e-07 3.135407e-07 2.6265513e-07 -9.6617692e-08 -389.45685 0 Loop time of 0.896617 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455885593 -389.456849132 -389.456849132 Force two-norm initial, final = 0.420528 1.49768e-08 Force max component initial, final = 0.395858 3.86553e-09 Final line search alpha, max atom move = 1 3.86553e-09 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73361 | 0.73361 | 0.73361 | 0.0 | 81.82 Neigh | 0.036048 | 0.036048 | 0.036048 | 0.0 | 4.02 Comm | 0.030115 | 0.030115 | 0.030115 | 0.0 | 3.36 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.03 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.13 Other | | 0.09544 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867723 -389.42813 -389.42813 -131.42882 -125.43425 8.3787162 -277.23091 -389.42813 0 867800 -389.42861 -389.42861 0.98347545 -0.53967673 1.8850601 1.605043 -389.42861 0 867900 -389.42863 -389.42863 9.3746101 3.0688053 8.7905067 16.264518 -389.42863 0 868000 -389.42864 -389.42864 0.3505515 0.40404168 0.30205466 0.34555816 -389.42864 0 868100 -389.42864 -389.42864 0.31436116 0.36925781 0.42915705 0.14466863 -389.42864 0 868200 -389.42864 -389.42864 0.023574566 0.01323433 0.022027117 0.03546225 -389.42864 0 868300 -389.42864 -389.42864 0.022919556 0.023518708 0.009719438 0.035520522 -389.42864 0 868400 -389.42864 -389.42864 0.016460544 -0.0084884126 0.046869349 0.011000697 -389.42864 0 868496 -389.42864 -389.42864 -0.0010448162 0.0047013558 9.5980746e-05 -0.0079317853 -389.42864 0 Loop time of 0.677326 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428126486 -389.428640143 -389.428640143 Force two-norm initial, final = 0.363587 1.13852e-05 Force max component initial, final = 0.329501 9.42852e-06 Final line search alpha, max atom move = 1 9.42852e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53652 | 0.53652 | 0.53652 | 0.0 | 79.21 Neigh | 0.046536 | 0.046536 | 0.046536 | 0.0 | 6.87 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 3.51 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.13 Other | | 0.06946 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868496 -389.37556 -389.37556 -34.130102 -108.88697 2.6288935 3.8677751 -389.37556 0 868500 -389.37585 -389.37585 -299.99983 -163.93777 -386.78904 -349.27266 -389.37585 0 868600 -389.376 -389.376 -0.81340853 -1.6645349 0.27012132 -1.045812 -389.376 0 868700 -389.376 -389.376 -0.46007994 -0.77048539 -0.88012568 0.27037126 -389.376 0 868800 -389.376 -389.376 -0.18558584 -0.1012701 -0.078456837 -0.37703058 -389.376 0 868900 -389.376 -389.376 -0.0017520499 -0.028388508 0.016334464 0.0067978942 -389.376 0 869000 -389.376 -389.376 -0.00043085381 -0.00051943388 -0.00041697524 -0.00035615231 -389.376 0 869100 -389.376 -389.376 -1.8997547e-06 -8.8239984e-06 1.1251574e-05 -8.12684e-06 -389.376 0 869113 -389.376 -389.376 2.0158814e-05 1.9802961e-05 2.3428152e-05 1.724533e-05 -389.376 0 Loop time of 0.489113 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375556415 -389.376000611 -389.376000611 Force two-norm initial, final = 0.154348 4.18952e-08 Force max component initial, final = 0.129385 2.78354e-08 Final line search alpha, max atom move = 1 2.78354e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41671 | 0.41671 | 0.41671 | 0.0 | 85.20 Neigh | 0.002928 | 0.002928 | 0.002928 | 0.0 | 0.60 Comm | 0.015516 | 0.015516 | 0.015516 | 0.0 | 3.17 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.14 Other | | 0.05311 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869113 -389.29437 -389.29437 105.79103 -27.130381 5.052447 339.45104 -389.29437 0 869200 -389.29697 -389.29697 -1.5643964 -0.48464768 -1.468478 -2.7400635 -389.29697 0 869300 -389.29698 -389.29698 0.045448222 -0.013991705 0.058159767 0.092176606 -389.29698 0 869400 -389.29698 -389.29698 0.09191227 0.084411559 0.014960931 0.17636432 -389.29698 0 869500 -389.29698 -389.29698 0.0051367803 0.035418541 -0.043942032 0.023933831 -389.29698 0 869600 -389.29698 -389.29698 0.035320061 0.060629909 -0.004257051 0.049587327 -389.29698 0 869681 -389.29698 -389.29698 -0.027506481 -0.0077495564 -0.021779496 -0.05299039 -389.29698 0 Loop time of 0.468674 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294366026 -389.296984703 -389.296984703 Force two-norm initial, final = 0.443727 6.91678e-05 Force max component initial, final = 0.403344 6.29533e-05 Final line search alpha, max atom move = 1 6.29533e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38264 | 0.38264 | 0.38264 | 0.0 | 81.64 Neigh | 0.020976 | 0.020976 | 0.020976 | 0.0 | 4.48 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 3.36 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.13 Other | | 0.04855 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869681 -389.19295 -389.19295 231.0602 67.956546 39.304353 585.91969 -389.19295 0 869700 -389.19767 -389.19767 -72.93811 -181.8341 -151.15409 114.17387 -389.19767 0 869800 -389.19811 -389.19811 1.1973297 -1.3677819 -0.40813952 5.3679105 -389.19811 0 869900 -389.19811 -389.19811 -0.35186932 -0.82477363 0.21238518 -0.4432195 -389.19811 0 870000 -389.19811 -389.19811 -0.69397501 -0.052262142 -0.78842938 -1.2412335 -389.19811 0 870100 -389.19811 -389.19811 0.59905245 1.7575413 0.87771958 -0.83810351 -389.19811 0 870200 -389.19811 -389.19811 0.12423451 0.11133144 0.3340685 -0.072696419 -389.19811 0 870300 -389.19811 -389.19811 0.073511844 0.016717645 0.042593793 0.16122409 -389.19811 0 870400 -389.19811 -389.19811 0.037223492 0.25483727 -0.24541855 0.10225176 -389.19811 0 870486 -389.19811 -389.19811 0.0012698681 0.0017290368 0.00019823564 0.0018823318 -389.19811 0 Loop time of 0.720046 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.19295293 -389.198114201 -389.198114201 Force two-norm initial, final = 0.74733 3.53765e-06 Force max component initial, final = 0.696346 2.2368e-06 Final line search alpha, max atom move = 1 2.2368e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57738 | 0.57738 | 0.57738 | 0.0 | 80.19 Neigh | 0.040894 | 0.040894 | 0.040894 | 0.0 | 5.68 Comm | 0.024905 | 0.024905 | 0.024905 | 0.0 | 3.46 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.13 Other | | 0.07573 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 100 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870486 -389.08115 -389.08115 334.46788 207.34691 82.888907 713.16782 -389.08115 0 870500 -389.08725 -389.08725 68.645504 -1.4410995 69.969935 137.40768 -389.08725 0 870600 -389.08807 -389.08807 -3.9195819 -13.169196 5.6755256 -4.2650756 -389.08807 0 870700 -389.08811 -389.08811 -0.3294466 0.061299137 -0.34031784 -0.7093211 -389.08811 0 870800 -389.08811 -389.08811 0.06986419 0.068355475 0.080403642 0.060833454 -389.08811 0 870900 -389.08811 -389.08811 -0.0070686485 -0.024876384 0.002433244 0.0012371946 -389.08811 0 Loop time of 0.417223 on 1 procs for 414 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081152237 -389.088111103 -389.088111103 Force two-norm initial, final = 0.939546 3.05784e-05 Force max component initial, final = 0.847858 2.95897e-05 Final line search alpha, max atom move = 1 2.95897e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31054 | 0.31054 | 0.31054 | 0.0 | 74.43 Neigh | 0.048369 | 0.048369 | 0.048369 | 0.0 | 11.59 Comm | 0.015597 | 0.015597 | 0.015597 | 0.0 | 3.74 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.12 Other | | 0.04215 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870900 -388.96813 -388.96813 436.9727 327.33799 135.19547 848.38466 -388.96813 0 871000 -388.97715 -388.97715 -3.8135594 -2.2816977 -5.5505667 -3.608414 -388.97715 0 871100 -388.97718 -388.97718 -0.51024831 -0.44747647 -0.75880318 -0.32446528 -388.97718 0 871200 -388.97718 -388.97718 -0.23064532 -0.59377021 -0.3066913 0.20852557 -388.97718 0 871300 -388.97718 -388.97718 0.33072403 0.36198702 0.28114844 0.34903664 -388.97718 0 871400 -388.97718 -388.97718 -0.032118724 0.000320261 -0.044729805 -0.051946629 -388.97718 0 871500 -388.97718 -388.97718 -0.10077573 -0.1524491 -0.078974797 -0.070903282 -388.97718 0 871600 -388.97718 -388.97718 0.0014671439 0.0023282673 0.0048979212 -0.0028247569 -388.97718 0 871700 -388.97718 -388.97718 -0.00011737859 -0.00026736134 -0.00014167161 5.6897173e-05 -388.97718 0 871800 -388.97718 -388.97718 7.0627352e-10 8.0050627e-08 -1.2455277e-07 4.6620962e-08 -388.97718 0 871802 -388.97718 -388.97718 -1.5866727e-06 -1.6907202e-06 -1.5275455e-06 -1.5417524e-06 -388.97718 0 Loop time of 0.783755 on 1 procs for 902 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 = -388.968132082 -388.977178068 -388.977178068 Force two-norm initial, final = 1.14529 3.27623e-09 Force max component initial, final = 1.00907 2.01212e-09 Final line search alpha, max atom move = 1 2.01212e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63732 | 0.63732 | 0.63732 | 0.0 | 81.32 Neigh | 0.034323 | 0.034323 | 0.034323 | 0.0 | 4.38 Comm | 0.026563 | 0.026563 | 0.026563 | 0.0 | 3.39 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.03 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.14 Other | | 0.08424 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871802 -388.86 -388.86 422.72503 290.76698 105.95309 871.45501 -388.86 0 871900 -388.86939 -388.86939 -2.293041 -2.4895407 -1.729135 -2.6604473 -388.86939 0 872000 -388.86952 -388.86952 0.35255684 0.43353154 0.16180706 0.46233191 -388.86952 0 872100 -388.86953 -388.86953 0.445812 0.62825886 -0.049399666 0.75857679 -388.86953 0 872200 -388.86953 -388.86953 0.38405771 1.2529394 -0.76517443 0.66440814 -388.86953 0 872300 -388.86953 -388.86953 0.29351422 0.23219197 0.5223045 0.1260462 -388.86953 0 872400 -388.86953 -388.86953 0.10639151 0.1679308 -0.019673277 0.17091702 -388.86953 0 872500 -388.86953 -388.86953 0.098493557 0.038251805 0.25293872 0.0042901424 -388.86953 0 872600 -388.86953 -388.86953 0.041679843 0.056758693 0.044361139 0.023919697 -388.86953 0 872700 -388.86953 -388.86953 0.00019598685 0.00065297692 0.00040301315 -0.00046802952 -388.86953 0 872800 -388.86953 -388.86953 1.9261474e-07 1.9691776e-06 1.3332973e-06 -2.7246307e-06 -388.86953 0 872900 -388.86953 -388.86953 1.1962739e-06 1.6954595e-06 6.7425819e-07 1.2191041e-06 -388.86953 0 873000 -388.86953 -388.86953 -5.0726314e-09 9.6452539e-08 -8.2994141e-09 -1.0337102e-07 -388.86953 0 873018 -388.86953 -388.86953 2.6523253e-08 8.1689564e-09 3.5438276e-08 3.5962525e-08 -388.86953 0 Loop time of 1.03609 on 1 procs for 1216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860004406 -388.869525548 -388.869525548 Force two-norm initial, final = 1.15112 6.19244e-11 Force max component initial, final = 1.03712 4.27978e-11 Final line search alpha, max atom move = 1 4.27978e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85115 | 0.85115 | 0.85115 | 0.0 | 82.15 Neigh | 0.037795 | 0.037795 | 0.037795 | 0.0 | 3.65 Comm | 0.034829 | 0.034829 | 0.034829 | 0.0 | 3.36 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.14 Other | | 0.1106 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873018 -388.75717 -388.75717 424.75841 288.41435 106.8425 879.01838 -388.75717 0 873100 -388.76763 -388.76763 -37.529564 -70.363644 -48.443339 6.2182925 -388.76763 0 873200 -388.76782 -388.76782 2.3646682 2.2310332 4.5259987 0.33697282 -388.76782 0 873300 -388.76782 -388.76782 1.2098705 -0.37029391 2.8971972 1.1027082 -388.76782 0 873400 -388.76782 -388.76782 -0.48182535 -1.3296647 0.80596215 -0.92177347 -388.76782 0 873500 -388.76783 -388.76783 -0.33992337 -0.3917625 -0.23519487 -0.39281274 -388.76783 0 873600 -388.76783 -388.76783 -0.12111951 -0.11938368 -0.14926489 -0.094709965 -388.76783 0 873700 -388.76783 -388.76783 -0.077687526 -0.086204775 -0.068012642 -0.078845161 -388.76783 0 873800 -388.76783 -388.76783 -6.2728976e-05 -0.00011253732 1.0393357e-05 -8.6042968e-05 -388.76783 0 873900 -388.76783 -388.76783 -2.2464913e-08 4.5207033e-08 1.9474764e-08 -1.3207654e-07 -388.76783 0 873989 -388.76783 -388.76783 -1.6271904e-10 -6.9419322e-09 -3.9478329e-10 6.8485584e-09 -388.76783 0 Loop time of 0.857421 on 1 procs for 971 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757167647 -388.767825289 -388.767825289 Force two-norm initial, final = 1.15707 1.45729e-11 Force max component initial, final = 1.04675 8.27309e-12 Final line search alpha, max atom move = 1 8.27309e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68488 | 0.68488 | 0.68488 | 0.0 | 79.88 Neigh | 0.051814 | 0.051814 | 0.051814 | 0.0 | 6.04 Comm | 0.029645 | 0.029645 | 0.029645 | 0.0 | 3.46 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.13 Other | | 0.08975 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 123 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873989 -388.76381 -388.76381 -2.8180878 -12.165248 -9.2148278 12.925813 -388.76381 0 874000 -388.76382 -388.76382 -0.29258407 0.11689947 0.13682762 -1.1314793 -388.76382 0 874100 -388.76382 -388.76382 -0.086865616 -0.017388406 -0.32444853 0.081240088 -388.76382 0 874200 -388.76382 -388.76382 -0.047179039 0.074495438 -0.20625555 -0.0097770028 -388.76382 0 874300 -388.76382 -388.76382 -0.10485386 -0.073661823 -0.19884033 -0.042059442 -388.76382 0 874400 -388.76382 -388.76382 -0.010103846 -0.018036082 -0.007861724 -0.0044137328 -388.76382 0 874500 -388.76382 -388.76382 -0.00091760654 -0.00090221312 -0.0010192043 -0.00083140222 -388.76382 0 874600 -388.76382 -388.76382 -0.00021255116 -0.00024878526 -0.00018518277 -0.00020368544 -388.76382 0 874700 -388.76382 -388.76382 -1.8780894e-07 6.8220683e-06 -8.527209e-07 -6.5327743e-06 -388.76382 0 874800 -388.76382 -388.76382 -1.4719419e-07 -7.2519034e-08 -1.5662269e-07 -2.1244085e-07 -388.76382 0 874900 -388.76382 -388.76382 1.7455361e-09 1.0424276e-08 -1.3384608e-09 -3.8492073e-09 -388.76382 0 874917 -388.76382 -388.76382 -1.2572453e-10 2.2791064e-09 -1.3052246e-09 -1.3510554e-09 -388.76382 0 Loop time of 0.753513 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.763812927 -388.763819851 -388.763819851 Force two-norm initial, final = 0.0252691 5.06144e-12 Force max component initial, final = 0.0154035 2.71603e-12 Final line search alpha, max atom move = 1 2.71603e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64181 | 0.64181 | 0.64181 | 0.0 | 85.18 Neigh | 0.0032167 | 0.0032167 | 0.0032167 | 0.0 | 0.43 Comm | 0.024242 | 0.024242 | 0.024242 | 0.0 | 3.22 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.14 Other | | 0.083 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 874917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874917 -388.66494 -388.66494 486.27901 412.09031 154.65206 892.09464 -388.66494 0 875000 -388.67867 -388.67867 13.017594 -2.7215564 36.85747 4.9168673 -388.67867 0 875100 -388.67889 -388.67889 -0.3485341 -0.23402069 -1.4133079 0.60172627 -388.67889 0 875200 -388.67889 -388.67889 -1.1064633 -1.2765113 -2.0856787 0.042800182 -388.67889 0 875300 -388.6789 -388.6789 0.54445899 0.65362938 0.47928343 0.50046416 -388.6789 0 875400 -388.6789 -388.6789 0.16751022 0.178778 0.15896501 0.16478766 -388.6789 0 875500 -388.6789 -388.6789 3.3270817e-05 -0.00040027309 -1.1605882e-05 0.00051169143 -388.6789 0 875600 -388.6789 -388.6789 -0.00029040851 -0.00027231699 -0.00027734675 -0.0003215618 -388.6789 0 875700 -388.6789 -388.6789 1.4502742e-07 5.5274294e-07 -1.5280894e-06 1.4104287e-06 -388.6789 0 875800 -388.6789 -388.6789 1.1380272e-10 -2.7174076e-09 9.5596027e-10 2.1028555e-09 -388.6789 0 875823 -388.6789 -388.6789 -3.2456928e-09 -4.3421521e-09 -2.1490668e-09 -3.2458596e-09 -388.6789 0 Loop time of 0.755883 on 1 procs for 906 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 = -388.664937424 -388.678896417 -388.678896417 Force two-norm initial, final = 1.22963 8.24004e-12 Force max component initial, final = 1.0631 5.18017e-12 Final line search alpha, max atom move = 1 5.18017e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6217 | 0.6217 | 0.6217 | 0.0 | 82.25 Neigh | 0.027509 | 0.027509 | 0.027509 | 0.0 | 3.64 Comm | 0.025382 | 0.025382 | 0.025382 | 0.0 | 3.36 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.13 Other | | 0.08015 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875823 -388.6074 -388.6074 450.91577 432.92708 214.67145 705.14876 -388.6074 0 875900 -388.62426 -388.62426 -49.829209 -70.193256 -80.013489 0.71911827 -388.62426 0 876000 -388.62704 -388.62704 -5.8200312 -51.360422 23.073642 10.826686 -388.62704 0 876100 -388.62726 -388.62726 0.081851674 -1.5329272 0.060032015 1.7184502 -388.62726 0 876200 -388.62728 -388.62728 1.9404796 1.8221808 0.23338634 3.7658718 -388.62728 0 876300 -388.62729 -388.62729 -2.3690519 -1.4161923 -8.8963948 3.2054314 -388.62729 0 876400 -388.62729 -388.62729 -0.64163698 -0.449736 -1.2080687 -0.26710625 -388.62729 0 876500 -388.62729 -388.62729 -0.069603254 0.021555842 -0.23380892 0.0034433109 -388.62729 0 876600 -388.62729 -388.62729 -0.002461526 -0.0063869863 -0.0087813718 0.0077837803 -388.62729 0 876700 -388.62729 -388.62729 2.8343754e-05 5.9577193e-05 6.2227784e-05 -3.6773715e-05 -388.62729 0 876749 -388.62729 -388.62729 -0.00026422371 -0.00067827012 -0.00017048659 5.6085574e-05 -388.62729 0 Loop time of 0.819123 on 1 procs for 926 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 = -388.607400705 -388.627288626 -388.627288626 Force two-norm initial, final = 1.05488 8.44245e-07 Force max component initial, final = 0.841234 8.11438e-07 Final line search alpha, max atom move = 1 8.11438e-07 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6343 | 0.6343 | 0.6343 | 0.0 | 77.44 Neigh | 0.071837 | 0.071837 | 0.071837 | 0.0 | 8.77 Comm | 0.029194 | 0.029194 | 0.029194 | 0.0 | 3.56 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.13 Other | | 0.08252 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 178 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 : 876749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876749 -388.60058 -388.60058 436.45336 421.96978 249.4288 637.96151 -388.60058 0 876800 -388.61302 -388.61302 32.589164 33.219564 34.717391 29.830538 -388.61302 0 876900 -388.61599 -388.61599 -5.8859674 -9.4799333 -3.0636243 -5.1143445 -388.61599 0 877000 -388.61617 -388.61617 9.8790745 10.185636 9.7463164 9.7052714 -388.61617 0 877100 -388.61618 -388.61618 -0.85308018 -0.74996021 -0.85255235 -0.95672797 -388.61618 0 877200 -388.61618 -388.61618 0.0027380783 -0.083558588 0.17501176 -0.083238935 -388.61618 0 877253 -388.61618 -388.61618 0.033879253 0.060650418 0.076331025 -0.035343683 -388.61618 0 Loop time of 0.489868 on 1 procs for 504 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 = -388.600583579 -388.616184692 -388.616184692 Force two-norm initial, final = 0.986324 0.000147802 Force max component initial, final = 0.762929 9.14485e-05 Final line search alpha, max atom move = 1 9.14485e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35303 | 0.35303 | 0.35303 | 0.0 | 72.07 Neigh | 0.071069 | 0.071069 | 0.071069 | 0.0 | 14.51 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 3.80 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.12 Other | | 0.04647 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 174 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877253 -388.62072 -388.62072 442.75952 527.2976 74.421611 726.55935 -388.62072 0 877300 -388.63513 -388.63513 -8.7711289 -14.884494 -10.383031 -1.0458615 -388.63513 0 877400 -388.63654 -388.63654 17.440906 14.313623 28.019875 9.9892205 -388.63654 0 877500 -388.63669 -388.63669 0.51734834 0.39142663 0.081033121 1.0795853 -388.63669 0 877600 -388.63669 -388.63669 -0.02907207 0.2146666 0.84260538 -1.1444882 -388.63669 0 877700 -388.63669 -388.63669 0.47839316 0.4413544 0.37218285 0.62164224 -388.63669 0 877800 -388.63669 -388.63669 0.055036883 0.10520275 0.030374067 0.029533835 -388.63669 0 877900 -388.63669 -388.63669 0.083586153 0.11055275 0.10226313 0.037942582 -388.63669 0 878000 -388.63669 -388.63669 0.0098228781 -0.0030132184 0.033954827 -0.0014729739 -388.63669 0 878100 -388.63669 -388.63669 8.3816375e-05 0.00064759697 0.00011934519 -0.00051549303 -388.63669 0 878151 -388.63669 -388.63669 -0.003014972 -0.0037316705 -0.0028630859 -0.0024501597 -388.63669 0 Loop time of 0.756274 on 1 procs for 898 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 = -388.62072003 -388.636692726 -388.636692726 Force two-norm initial, final = 1.09339 6.36824e-06 Force max component initial, final = 0.870402 4.47599e-06 Final line search alpha, max atom move = 1 4.47599e-06 Iterations, force evaluations = 898 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60589 | 0.60589 | 0.60589 | 0.0 | 80.12 Neigh | 0.044726 | 0.044726 | 0.044726 | 0.0 | 5.91 Comm | 0.025905 | 0.025905 | 0.025905 | 0.0 | 3.43 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.13 Other | | 0.07861 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878151 -388.66003 -388.66003 215.73151 248.66974 75.397105 323.12769 -388.66003 0 878200 -388.66181 -388.66181 -30.08065 -43.755683 -19.223029 -27.263238 -388.66181 0 878300 -388.66193 -388.66193 1.587607 3.6769185 -0.43781477 1.5237172 -388.66193 0 878400 -388.66194 -388.66194 0.094737194 -0.018027152 0.36277275 -0.060534016 -388.66194 0 878500 -388.66194 -388.66194 0.078991784 0.13806561 0.028382405 0.070527333 -388.66194 0 878600 -388.66194 -388.66194 -0.00093313511 -0.00090085894 -0.021787663 0.019889117 -388.66194 0 878700 -388.66194 -388.66194 -8.6271864e-05 0.0013280608 -0.00030551241 -0.001281364 -388.66194 0 878723 -388.66194 -388.66194 7.4520372e-05 -0.00093333887 0.00029483808 0.0008620619 -388.66194 0 Loop time of 0.493831 on 1 procs for 572 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 = -388.660025575 -388.661939566 -388.661939566 Force two-norm initial, final = 0.505346 1.59e-06 Force max component initial, final = 0.387784 1.12047e-06 Final line search alpha, max atom move = 1 1.12047e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39649 | 0.39649 | 0.39649 | 0.0 | 80.29 Neigh | 0.027409 | 0.027409 | 0.027409 | 0.0 | 5.55 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 3.44 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.13 Other | | 0.05215 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878723 -388.67777 -388.67777 146.79373 172.05294 51.900572 216.42767 -388.67777 0 878800 -388.67851 -388.67851 0.18694747 1.471245 -0.92799806 0.017595521 -388.67851 0 878900 -388.67854 -388.67854 -0.43450468 0.028982386 -1.2034594 -0.12903707 -388.67854 0 879000 -388.67855 -388.67855 -0.14748706 -0.081623356 -0.31291159 -0.047926245 -388.67855 0 879100 -388.67855 -388.67855 -0.013123337 0.12607392 -0.20103389 0.035589967 -388.67855 0 879200 -388.67855 -388.67855 0.0075418673 0.025773116 0.0011697514 -0.004317266 -388.67855 0 879300 -388.67855 -388.67855 -0.00064675388 -0.00067412941 -0.00061580835 -0.00065032387 -388.67855 0 879400 -388.67855 -388.67855 0.00041025199 0.00064559895 0.00032706803 0.00025808899 -388.67855 0 879500 -388.67855 -388.67855 -2.9487946e-07 -4.5571708e-07 1.4384786e-06 -1.8673999e-06 -388.67855 0 879526 -388.67855 -388.67855 -4.825283e-06 -1.0864704e-07 -1.0368881e-05 -3.9983205e-06 -388.67855 0 Loop time of 0.68995 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.677767976 -388.678545238 -388.678545238 Force two-norm initial, final = 0.342711 1.33672e-08 Force max component initial, final = 0.259869 1.24547e-08 Final line search alpha, max atom move = 1 1.24547e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55939 | 0.55939 | 0.55939 | 0.0 | 81.08 Neigh | 0.031378 | 0.031378 | 0.031378 | 0.0 | 4.55 Comm | 0.023662 | 0.023662 | 0.023662 | 0.0 | 3.43 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.13 Other | | 0.07444 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879526 -388.68288 -388.68288 39.302844 46.315002 13.9585 57.63503 -388.68288 0 879600 -388.68293 -388.68293 -0.1012499 -0.20151062 0.041795517 -0.14403459 -388.68293 0 879700 -388.68293 -388.68293 0.11422583 0.28703165 0.16081333 -0.10516748 -388.68293 0 879800 -388.68293 -388.68293 0.020653804 0.013565194 0.01890796 0.029488258 -388.68293 0 879900 -388.68293 -388.68293 0.00052209373 -0.0023491593 0.0024292237 0.0014862168 -388.68293 0 880000 -388.68293 -388.68293 -3.5972426e-06 3.4010817e-05 2.8465797e-05 -7.3268342e-05 -388.68293 0 880009 -388.68293 -388.68293 0.0008907186 0.00097056484 0.00077965811 0.00092193285 -388.68293 0 Loop time of 0.402526 on 1 procs for 483 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682877398 -388.682930471 -388.682930471 Force two-norm initial, final = 0.0916632 1.86239e-06 Force max component initial, final = 0.069226 1.16581e-06 Final line search alpha, max atom move = 1 1.16581e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33631 | 0.33631 | 0.33631 | 0.0 | 83.55 Neigh | 0.0076861 | 0.0076861 | 0.0076861 | 0.0 | 1.91 Comm | 0.013422 | 0.013422 | 0.013422 | 0.0 | 3.33 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.13 Other | | 0.04447 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880009 -388.67412 -388.67412 -77.398722 -91.620243 -27.482984 -113.09294 -388.67412 0 880100 -388.67432 -388.67432 3.3418574 8.4068276 3.1318687 -1.5131242 -388.67432 0 880200 -388.67432 -388.67432 0.84519965 1.7013018 1.3182674 -0.48397019 -388.67432 0 880300 -388.67432 -388.67432 1.8168401 1.453618 -0.11258859 4.1094908 -388.67432 0 880400 -388.67433 -388.67433 -0.051905626 0.28122147 0.40371184 -0.84065019 -388.67433 0 880500 -388.67433 -388.67433 0.030977032 0.07390468 0.030984325 -0.011957909 -388.67433 0 880600 -388.67433 -388.67433 0.0013469994 0.0013413581 0.0020302456 0.0006693946 -388.67433 0 880700 -388.67433 -388.67433 -2.4945028e-05 -0.00037691707 -0.0003746718 0.00067675379 -388.67433 0 880772 -388.67433 -388.67433 -6.9156961e-06 -9.8890203e-06 -4.0545062e-06 -6.8035618e-06 -388.67433 0 Loop time of 0.604071 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.674119109 -388.6743251 -388.6743251 Force two-norm initial, final = 0.180431 1.62488e-08 Force max component initial, final = 0.135849 1.18776e-08 Final line search alpha, max atom move = 1 1.18776e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50318 | 0.50318 | 0.50318 | 0.0 | 83.30 Neigh | 0.01536 | 0.01536 | 0.01536 | 0.0 | 2.54 Comm | 0.019976 | 0.019976 | 0.019976 | 0.0 | 3.31 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.13 Other | | 0.06458 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880772 -388.65335 -388.65335 -160.01008 -190.73589 -57.37233 -231.92202 -388.65335 0 880800 -388.65417 -388.65417 -28.292685 -18.873278 -49.061311 -16.943466 -388.65417 0 880900 -388.65434 -388.65434 -1.0300571 -1.3266093 -0.7819141 -0.98164802 -388.65434 0 881000 -388.65435 -388.65435 -0.31096777 -0.52935973 -0.29326628 -0.11027731 -388.65435 0 881100 -388.65435 -388.65435 -0.16136315 -0.41000392 -0.44779996 0.37371444 -388.65435 0 881200 -388.65435 -388.65435 0.020861275 0.1258081 0.16368775 -0.22691202 -388.65435 0 881300 -388.65435 -388.65435 -0.0011553167 0.00015434362 -0.0044169435 0.00079664965 -388.65435 0 881358 -388.65435 -388.65435 -3.2228613e-05 3.4972303e-05 -0.00034502878 0.00021337063 -388.65435 0 Loop time of 0.502718 on 1 procs for 586 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.653353618 -388.65434647 -388.65434647 Force two-norm initial, final = 0.372281 5.30527e-07 Force max component initial, final = 0.278541 4.142e-07 Final line search alpha, max atom move = 1 4.142e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40457 | 0.40457 | 0.40457 | 0.0 | 80.48 Neigh | 0.027601 | 0.027601 | 0.027601 | 0.0 | 5.49 Comm | 0.017174 | 0.017174 | 0.017174 | 0.0 | 3.42 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.13 Other | | 0.05263 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881358 -388.62539 -388.62539 -218.04213 -263.82053 -75.09402 -315.21182 -388.62539 0 881400 -388.62749 -388.62749 -5.2010418 -15.368347 -3.9257985 3.6910198 -388.62749 0 881500 -388.62777 -388.62777 6.2611814 13.848615 1.9611002 2.9738288 -388.62777 0 881600 -388.62783 -388.62783 -0.94838065 -0.91373989 -1.9421246 0.010722579 -388.62783 0 881700 -388.62783 -388.62783 -0.073988004 -0.045284 0.52103188 -0.69771189 -388.62783 0 881800 -388.62783 -388.62783 0.015428741 0.016163511 0.013683752 0.016438959 -388.62783 0 881818 -388.62783 -388.62783 0.01713815 0.013957642 0.027678939 0.009777869 -388.62783 0 Loop time of 0.417259 on 1 procs for 460 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625390993 -388.627834252 -388.627834252 Force two-norm initial, final = 0.508745 4.14088e-05 Force max component initial, final = 0.378424 3.32028e-05 Final line search alpha, max atom move = 1 3.32028e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32122 | 0.32122 | 0.32122 | 0.0 | 76.98 Neigh | 0.038195 | 0.038195 | 0.038195 | 0.0 | 9.15 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 3.57 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.12 Other | | 0.04232 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881818 -388.60281 -388.60281 -355.15214 -508.62698 -81.370813 -475.45862 -388.60281 0 881900 -388.60888 -388.60888 -2.044785 1.2657937 -0.85139038 -6.5487582 -388.60888 0 882000 -388.60906 -388.60906 -3.5244627 0.82643789 -5.7079345 -5.6918914 -388.60906 0 882100 -388.60906 -388.60906 -1.3264858 -1.1850359 -2.2067885 -0.58763288 -388.60906 0 882200 -388.60907 -388.60907 -0.81291148 -1.9518441 0.32830378 -0.81519408 -388.60907 0 882300 -388.60907 -388.60907 1.1952965 1.4803871 0.97338749 1.1321148 -388.60907 0 882400 -388.60907 -388.60907 -0.21440735 -0.57012896 -0.014642256 -0.058450824 -388.60907 0 882500 -388.60907 -388.60907 -0.28394537 -0.26257405 -0.68186408 0.092602003 -388.60907 0 882600 -388.60907 -388.60907 0.03203175 0.080286495 0.057261245 -0.04145249 -388.60907 0 882646 -388.60907 -388.60907 -0.0039045381 -0.015955947 0.003381394 0.0008609386 -388.60907 0 Loop time of 0.692999 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.602809414 -388.609066754 -388.609066754 Force two-norm initial, final = 0.851339 2.69829e-05 Force max component initial, final = 0.610204 1.9132e-05 Final line search alpha, max atom move = 1 1.9132e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54742 | 0.54742 | 0.54742 | 0.0 | 78.99 Neigh | 0.05095 | 0.05095 | 0.05095 | 0.0 | 7.35 Comm | 0.023939 | 0.023939 | 0.023939 | 0.0 | 3.45 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.14 Other | | 0.06961 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882646 -388.59618 -388.59618 -362.83299 -391.09916 -129.44077 -567.95904 -388.59618 0 882700 -388.63073 -388.63073 22.708845 82.231973 -18.583935 4.4784972 -388.63073 0 882800 -388.6431 -388.6431 -143.7795 -275.59702 -25.086376 -130.65509 -388.6431 0 882900 -388.64342 -388.64342 0.49302138 -1.394795 6.6224354 -3.7485763 -388.64342 0 883000 -388.64344 -388.64344 -10.640202 -18.269374 7.839787 -21.491018 -388.64344 0 883100 -388.64345 -388.64345 -1.7532279 -4.1863286 0.17458339 -1.2479384 -388.64345 0 883200 -388.64345 -388.64345 -0.02510161 -0.023921847 -0.032505623 -0.01887736 -388.64345 0 883300 -388.64345 -388.64345 1.0036141e-05 -0.00014246812 -0.00017162661 0.00034420315 -388.64345 0 883400 -388.64345 -388.64345 1.7221795e-05 1.5891508e-05 1.5786159e-05 1.9987719e-05 -388.64345 0 883500 -388.64345 -388.64345 -7.6547719e-09 -6.0436071e-08 4.4771567e-08 -7.2998112e-09 -388.64345 0 883600 -388.64345 -388.64345 -3.3342453e-09 -2.9384418e-09 -1.6481784e-09 -5.4161157e-09 -388.64345 0 883618 -388.64345 -388.64345 1.5456451e-09 4.3307852e-09 9.5429296e-10 -6.4814275e-10 -388.64345 0 Loop time of 0.873847 on 1 procs for 972 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.596180555 -388.643446956 -388.643446956 Force two-norm initial, final = 0.854882 9.62923e-12 Force max component initial, final = 0.680641 5.16947e-12 Final line search alpha, max atom move = 1 5.16947e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65495 | 0.65495 | 0.65495 | 0.0 | 74.95 Neigh | 0.10113 | 0.10113 | 0.10113 | 0.0 | 11.57 Comm | 0.031855 | 0.031855 | 0.031855 | 0.0 | 3.65 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.12 Other | | 0.08467 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 Neighbor list builds = 250 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883618 -388.69347 -388.69347 -487.43109 -410.95402 -231.27364 -820.06561 -388.69347 0 883700 -388.70786 -388.70786 54.079721 80.107199 51.716099 30.415864 -388.70786 0 883800 -388.70833 -388.70833 -0.46592865 2.2054878 -1.6722638 -1.9310099 -388.70833 0 883900 -388.70835 -388.70835 -0.71935973 -1.4095829 0.53897539 -1.2874717 -388.70835 0 884000 -388.70835 -388.70835 0.33798884 1.2634546 -0.69994159 0.45045353 -388.70835 0 884100 -388.70835 -388.70835 0.014697183 -0.019154128 0.056790352 0.0064553263 -388.70835 0 884200 -388.70835 -388.70835 0.016046892 0.039492744 -0.023187119 0.031835051 -388.70835 0 884300 -388.70835 -388.70835 0.0014850892 -0.0012860755 5.503213e-05 0.005686311 -388.70835 0 884400 -388.70835 -388.70835 1.1585119e-07 7.1362302e-06 3.1349296e-06 -9.9236063e-06 -388.70835 0 884497 -388.70835 -388.70835 7.0044601e-09 8.3621178e-09 7.3494869e-09 5.3017756e-09 -388.70835 0 Loop time of 0.791819 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.693472668 -388.708350642 -388.708350642 Force two-norm initial, final = 1.15774 2.73451e-11 Force max component initial, final = 0.979394 9.97395e-12 Final line search alpha, max atom move = 1 9.97395e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62583 | 0.62583 | 0.62583 | 0.0 | 79.04 Neigh | 0.055512 | 0.055512 | 0.055512 | 0.0 | 7.01 Comm | 0.027388 | 0.027388 | 0.027388 | 0.0 | 3.46 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.13 Other | | 0.0819 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884497 -388.78713 -388.78713 -382.86356 -336.41715 -170.55748 -641.61605 -388.78713 0 884500 -388.788 -388.788 626.46596 588.36892 304.14418 986.88479 -388.788 0 884600 -388.79848 -388.79848 -11.193631 1.2756736 -21.369624 -13.486943 -388.79848 0 884700 -388.79874 -388.79874 -9.1161627 -20.637629 4.891186 -11.602045 -388.79874 0 884800 -388.79877 -388.79877 0.85705433 1.4540068 0.70456698 0.41258918 -388.79877 0 884900 -388.79877 -388.79877 -0.022008837 -0.26653629 0.030816518 0.16969327 -388.79877 0 885000 -388.79877 -388.79877 -0.043844306 -0.031509447 -0.058956242 -0.041067229 -388.79877 0 885100 -388.79877 -388.79877 -0.020056662 -0.020333794 -0.021052369 -0.018783822 -388.79877 0 885200 -388.79877 -388.79877 -0.0096499802 -0.035748292 0.014127114 -0.0073287619 -388.79877 0 885300 -388.79877 -388.79877 -0.00045717036 0.0035449445 -0.0032457791 -0.0016706765 -388.79877 0 885400 -388.79877 -388.79877 1.0836718e-05 2.121891e-05 1.1607222e-05 -3.1597662e-07 -388.79877 0 885500 -388.79877 -388.79877 4.661863e-06 6.3475023e-06 1.2089852e-05 -4.4517649e-06 -388.79877 0 885600 -388.79877 -388.79877 1.1081001e-07 1.4403995e-07 1.0142852e-07 8.6961573e-08 -388.79877 0 885700 -388.79877 -388.79877 -1.9896617e-09 -4.0179931e-09 -3.6455673e-09 1.6945754e-09 -388.79877 0 885793 -388.79877 -388.79877 2.4045984e-10 -4.6502709e-10 1.1561218e-09 3.0284815e-11 -388.79877 0 Loop time of 1.14127 on 1 procs for 1296 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.787131191 -388.798767912 -388.798767912 Force two-norm initial, final = 0.924759 2.73275e-12 Force max component initial, final = 0.765309 1.37764e-12 Final line search alpha, max atom move = 1 1.37764e-12 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91899 | 0.91899 | 0.91899 | 0.0 | 80.52 Neigh | 0.06193 | 0.06193 | 0.06193 | 0.0 | 5.43 Comm | 0.038723 | 0.038723 | 0.038723 | 0.0 | 3.39 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.03 Modify | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 0.13 Other | | 0.1198 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885793 -388.89403 -388.89403 -286.12119 -188.16509 -100.16652 -570.03195 -388.89403 0 885800 -388.8997 -388.8997 21.235659 30.964534 32.191566 0.55087779 -388.8997 0 885900 -388.90515 -388.90515 -163.08047 -16.170901 -190.31178 -282.75872 -388.90515 0 886000 -388.90527 -388.90527 -6.8563071 -8.2167104 -9.4557153 -2.8964957 -388.90527 0 886100 -388.90527 -388.90527 -1.3290727 -2.7930125 -0.88268362 -0.31152212 -388.90527 0 886200 -388.90527 -388.90527 0.20722717 0.6226389 0.30581801 -0.3067754 -388.90527 0 886300 -388.90527 -388.90527 0.56853026 0.26364689 0.71659752 0.72534636 -388.90527 0 886400 -388.90527 -388.90527 0.07998444 0.11146429 -0.0049892478 0.13347828 -388.90527 0 886500 -388.90527 -388.90527 0.024108442 0.076146195 -0.017725089 0.013904219 -388.90527 0 886600 -388.90527 -388.90527 0.00015906702 0.00022178243 0.00020175805 5.3660588e-05 -388.90527 0 886700 -388.90527 -388.90527 9.3861549e-06 0.00011590572 -6.8749268e-05 -1.8997985e-05 -388.90527 0 886800 -388.90527 -388.90527 -2.8311841e-08 1.2317432e-06 -9.8257351e-07 -3.3410518e-07 -388.90527 0 886821 -388.90527 -388.90527 2.4625943e-08 1.0765199e-08 1.0935791e-08 5.217684e-08 -388.90527 0 Loop time of 0.898671 on 1 procs for 1028 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.894028038 -388.905274363 -388.905274363 Force two-norm initial, final = 0.769556 1.13525e-10 Force max component initial, final = 0.679284 6.21967e-11 Final line search alpha, max atom move = 1 6.21967e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72129 | 0.72129 | 0.72129 | 0.0 | 80.26 Neigh | 0.052505 | 0.052505 | 0.052505 | 0.0 | 5.84 Comm | 0.03054 | 0.03054 | 0.03054 | 0.0 | 3.40 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.03 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.13 Other | | 0.09297 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886821 -389.01602 -389.01602 -366.08002 -186.60166 -86.945905 -824.69249 -389.01602 0 886900 -389.02833 -389.02833 -88.584641 -101.0812 -77.936795 -86.735927 -389.02833 0 887000 -389.02887 -389.02887 -0.60234434 -3.4445872 4.2626936 -2.6251395 -389.02887 0 887100 -389.02888 -389.02888 1.7954303 2.50575 1.1371894 1.7433515 -389.02888 0 887200 -389.02889 -389.02889 3.3722068 3.9488936 3.8185308 2.3491959 -389.02889 0 887300 -389.02889 -389.02889 -0.20779241 -0.23170654 -0.24118931 -0.15048138 -389.02889 0 887400 -389.02889 -389.02889 -0.0033075533 -0.026072451 -0.016677741 0.032827532 -389.02889 0 887500 -389.02889 -389.02889 -0.019475754 -0.018322232 -0.024734347 -0.015370683 -389.02889 0 887600 -389.02889 -389.02889 -2.8510323e-07 -9.8305867e-07 3.4649297e-07 -2.1874398e-07 -389.02889 0 887650 -389.02889 -389.02889 -1.8284662e-05 -2.1811311e-05 -1.3491044e-05 -1.9551629e-05 -389.02889 0 Loop time of 0.726988 on 1 procs for 829 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016017148 -389.02888627 -389.02888627 Force two-norm initial, final = 1.05356 3.84005e-08 Force max component initial, final = 0.981817 2.59381e-08 Final line search alpha, max atom move = 1 2.59381e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57297 | 0.57297 | 0.57297 | 0.0 | 78.81 Neigh | 0.054611 | 0.054611 | 0.054611 | 0.0 | 7.51 Comm | 0.025176 | 0.025176 | 0.025176 | 0.0 | 3.46 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.12 Other | | 0.07321 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 133 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887650 -389.15551 -389.15551 -405.31905 -265.56474 -147.74962 -802.6428 -389.15551 0 887700 -389.16572 -389.16572 90.206348 52.712783 132.72177 85.184493 -389.16572 0 887800 -389.16638 -389.16638 -6.4044703 -27.861439 8.9846359 -0.33660792 -389.16638 0 887900 -389.16638 -389.16638 -1.5713487 -2.4875743 -0.92815078 -1.298321 -389.16638 0 888000 -389.16638 -389.16638 -0.42692403 -0.61782029 -0.12338529 -0.53956651 -389.16638 0 888100 -389.16638 -389.16638 0.27958426 0.49210736 0.82472114 -0.47807572 -389.16638 0 888200 -389.16638 -389.16638 0.13408224 -0.057107225 0.46727641 -0.0079224835 -389.16638 0 888300 -389.16638 -389.16638 0.036915383 0.037488467 0.023766351 0.04949133 -389.16638 0 888400 -389.16638 -389.16638 0.042529947 -0.072290285 0.080503393 0.11937673 -389.16638 0 888500 -389.16638 -389.16638 0.0011560608 0.0011144359 0.0012890697 0.0010646768 -389.16638 0 888600 -389.16638 -389.16638 -4.5518332e-07 1.1333356e-06 -4.2213317e-07 -2.0767524e-06 -389.16638 0 888700 -389.16638 -389.16638 -2.5631868e-06 -2.1086416e-06 -3.4827204e-06 -2.0981984e-06 -389.16638 0 888800 -389.16638 -389.16638 -6.9870618e-09 -5.1287221e-08 1.8244518e-08 1.2081518e-08 -389.16638 0 888900 -389.16638 -389.16638 4.3785666e-09 7.2795225e-09 1.6390543e-09 4.217123e-09 -389.16638 0 888939 -389.16638 -389.16638 -3.1543455e-10 -2.8315634e-10 -5.6991494e-10 -9.3232376e-11 -389.16638 0 Loop time of 1.0666 on 1 procs for 1289 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 = -389.155508808 -389.16638238 -389.16638238 Force two-norm initial, final = 1.06915 2.10264e-12 Force max component initial, final = 0.954663 6.77366e-13 Final line search alpha, max atom move = 1 6.77366e-13 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88523 | 0.88523 | 0.88523 | 0.0 | 83.00 Neigh | 0.033509 | 0.033509 | 0.033509 | 0.0 | 3.14 Comm | 0.034702 | 0.034702 | 0.034702 | 0.0 | 3.25 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.03 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.13 Other | | 0.1115 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888939 -389.29616 -389.29616 -263.9026 -76.131808 -62.901856 -652.67413 -389.29616 0 889000 -389.30341 -389.30341 -46.608825 -18.555041 -12.854303 -108.41713 -389.30341 0 889100 -389.3037 -389.3037 0.19032625 19.410313 -2.2629944 -16.576339 -389.3037 0 889200 -389.30371 -389.30371 -1.3237995 -2.6576114 -0.63105665 -0.68273052 -389.30371 0 889300 -389.30371 -389.30371 -1.5700927 -1.6546548 -1.5930998 -1.4625236 -389.30371 0 889400 -389.30371 -389.30371 0.00079227708 0.00087227866 -0.0010987227 0.0026032752 -389.30371 0 889447 -389.30371 -389.30371 -0.00044906118 -0.0002771446 -0.00041047526 -0.00065956369 -389.30371 0 Loop time of 0.46641 on 1 procs for 508 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 = -389.29615689 -389.303708614 -389.303708614 Force two-norm initial, final = 0.834722 1.41389e-06 Force max component initial, final = 0.775707 7.84063e-07 Final line search alpha, max atom move = 1 7.84063e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34605 | 0.34605 | 0.34605 | 0.0 | 74.19 Neigh | 0.058911 | 0.058911 | 0.058911 | 0.0 | 12.63 Comm | 0.017058 | 0.017058 | 0.017058 | 0.0 | 3.66 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.12 Other | | 0.04372 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 144 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889447 -389.42323 -389.42323 -150.88785 65.650677 -8.2333688 -510.08087 -389.42323 0 889500 -389.42822 -389.42822 -48.402752 -36.465973 -39.751195 -68.99109 -389.42822 0 889600 -389.42838 -389.42838 -6.0753516 -4.4959478 -6.8125958 -6.9175113 -389.42838 0 889700 -389.42838 -389.42838 1.1391544 2.0969187 0.029215993 1.2913285 -389.42838 0 889800 -389.42838 -389.42838 4.3709582 2.8784294 6.1996502 4.0347949 -389.42838 0 889900 -389.42838 -389.42838 0.01582216 -0.0077965197 0.049677239 0.0055857606 -389.42838 0 890000 -389.42838 -389.42838 0.069867432 0.052307307 0.10198175 0.055313243 -389.42838 0 890100 -389.42838 -389.42838 0.033134298 -0.044899954 0.062285645 0.082017202 -389.42838 0 890200 -389.42838 -389.42838 -9.2450478e-06 0.00012198798 -0.0002481477 9.8424577e-05 -389.42838 0 890300 -389.42838 -389.42838 -0.00017683121 -0.00024193111 -0.00040006264 0.00011150012 -389.42838 0 890336 -389.42838 -389.42838 -8.4657027e-05 -5.4966191e-05 -0.00010059531 -9.8409579e-05 -389.42838 0 Loop time of 0.762906 on 1 procs for 889 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 = -389.423225412 -389.428381071 -389.428381071 Force two-norm initial, final = 0.656171 1.84083e-07 Force max component initial, final = 0.605944 1.19467e-07 Final line search alpha, max atom move = 1 1.19467e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.624 | 0.624 | 0.624 | 0.0 | 81.79 Neigh | 0.03364 | 0.03364 | 0.03364 | 0.0 | 4.41 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 3.27 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.13 Other | | 0.07912 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890336 -389.52727 -389.52727 -107.78023 96.778786 11.838933 -431.95841 -389.52727 0 890400 -389.5303 -389.5303 -4.8928883 -6.4921914 -11.460366 3.2738921 -389.5303 0 890500 -389.53035 -389.53035 -1.3684043 -6.5013134 -2.9736967 5.3697971 -389.53035 0 890600 -389.53035 -389.53035 0.62750687 -0.16384459 -0.49826396 2.5446292 -389.53035 0 890700 -389.53035 -389.53035 -0.060452964 -0.066640738 -0.10958638 -0.0051317685 -389.53035 0 890800 -389.53035 -389.53035 -0.17816639 -0.016450392 -0.24769295 -0.27035582 -389.53035 0 890900 -389.53035 -389.53035 -2.3317587e-05 -7.160338e-05 0.00018029431 -0.00017864369 -389.53035 0 891000 -389.53035 -389.53035 -9.6416693e-06 -7.9847919e-05 7.0644594e-06 4.3858452e-05 -389.53035 0 891087 -389.53035 -389.53035 -8.9186188e-07 -9.6269221e-07 -8.6351825e-07 -8.4937519e-07 -389.53035 0 Loop time of 0.644145 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527274139 -389.530350075 -389.530350075 Force two-norm initial, final = 0.558893 1.86727e-09 Force max component initial, final = 0.512986 1.14272e-09 Final line search alpha, max atom move = 1 1.14272e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52244 | 0.52244 | 0.52244 | 0.0 | 81.11 Neigh | 0.032884 | 0.032884 | 0.032884 | 0.0 | 5.11 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 3.34 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.13 Other | | 0.06634 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891087 -389.60007 -389.60007 -118.03054 31.1913 30.201609 -415.48452 -389.60007 0 891100 -389.60164 -389.60164 -28.224199 -25.709156 -27.047961 -31.915481 -389.60164 0 891200 -389.60199 -389.60199 -0.028888401 0.21955277 0.16113184 -0.46734982 -389.60199 0 891300 -389.602 -389.602 -0.97894098 0.1068645 -1.2075992 -1.8360882 -389.602 0 891400 -389.602 -389.602 -0.38822089 -0.80384432 0.082106373 -0.44292474 -389.602 0 891500 -389.602 -389.602 0.0033988965 -0.020919318 -0.028375076 0.059491084 -389.602 0 891600 -389.602 -389.602 -0.0031073709 -0.0064282271 9.4745567e-05 -0.0029886311 -389.602 0 891700 -389.602 -389.602 -1.9298925e-05 -2.3267697e-05 -1.7589863e-05 -1.7039215e-05 -389.602 0 891800 -389.602 -389.602 4.0965911e-07 3.8347271e-07 4.6417045e-07 3.8133417e-07 -389.602 0 891896 -389.602 -389.602 -5.7827036e-08 -5.7658831e-08 -4.8882028e-08 -6.6940249e-08 -389.602 0 Loop time of 0.685339 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.600071817 -389.601999121 -389.601999121 Force two-norm initial, final = 0.51257 1.21395e-10 Force max component initial, final = 0.493346 7.95086e-11 Final line search alpha, max atom move = 1 7.95086e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56697 | 0.56697 | 0.56697 | 0.0 | 82.73 Neigh | 0.023001 | 0.023001 | 0.023001 | 0.0 | 3.36 Comm | 0.022103 | 0.022103 | 0.022103 | 0.0 | 3.23 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.13 Other | | 0.07218 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891896 -389.64209 -389.64209 -70.629668 -40.064457 39.473095 -211.29764 -389.64209 0 891900 -389.6422 -389.6422 -245.23912 -239.85895 -290.97097 -204.88743 -389.6422 0 892000 -389.64255 -389.64255 -0.53631508 -1.3133456 -0.5058075 0.2102079 -389.64255 0 892100 -389.64255 -389.64255 -0.57419617 -0.46550692 -0.82657185 -0.43050974 -389.64255 0 892200 -389.64255 -389.64255 -1.2286685 -1.1482359 -1.0166506 -1.5211191 -389.64255 0 892300 -389.64255 -389.64255 -0.15956711 -0.012682889 -0.38088517 -0.085133265 -389.64255 0 892400 -389.64255 -389.64255 -0.022072095 -0.10682867 0.097806188 -0.057193798 -389.64255 0 892500 -389.64255 -389.64255 -0.033112703 -0.037894945 -0.024263499 -0.037179665 -389.64255 0 892555 -389.64255 -389.64255 0.077582855 0.094723541 0.033910775 0.10411425 -389.64255 0 Loop time of 0.562999 on 1 procs for 659 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.642089849 -389.642546801 -389.642546801 Force two-norm initial, final = 0.266222 0.000175496 Force max component initial, final = 0.250854 0.000123622 Final line search alpha, max atom move = 1 0.000123622 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46571 | 0.46571 | 0.46571 | 0.0 | 82.72 Neigh | 0.018113 | 0.018113 | 0.018113 | 0.0 | 3.22 Comm | 0.018629 | 0.018629 | 0.018629 | 0.0 | 3.31 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.13 Other | | 0.05969 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892555 -389.65699 -389.65699 -18.302139 -53.244735 56.106584 -57.768265 -389.65699 0 892600 -389.65702 -389.65702 -4.7192276 -2.5961159 -6.6369331 -4.9246337 -389.65702 0 892700 -389.65702 -389.65702 -0.13532957 -0.078915174 -0.14516432 -0.18190923 -389.65702 0 892800 -389.65702 -389.65702 -0.16696648 -0.31071128 -0.27407117 0.083882997 -389.65702 0 892900 -389.65702 -389.65702 -0.11438808 -0.11931822 -0.10383435 -0.12001167 -389.65702 0 893000 -389.65702 -389.65702 0.019077624 6.0999794e-05 0.027126991 0.03004488 -389.65702 0 893100 -389.65702 -389.65702 -1.1344982e-06 2.7563977e-05 -1.0786398e-05 -2.0181074e-05 -389.65702 0 893200 -389.65702 -389.65702 -1.0548431e-07 4.0332728e-07 -1.9701169e-06 1.2503367e-06 -389.65702 0 893300 -389.65702 -389.65702 -8.9326424e-08 -8.9681438e-08 -9.3730741e-08 -8.4567091e-08 -389.65702 0 893319 -389.65702 -389.65702 6.3268705e-09 -5.3999929e-09 -6.5463734e-09 3.0926978e-08 -389.65702 0 Loop time of 0.641433 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.656986695 -389.657020348 -389.657020348 Force two-norm initial, final = 0.115451 4.60788e-11 Force max component initial, final = 0.0685761 3.67145e-11 Final line search alpha, max atom move = 1 3.67145e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54445 | 0.54445 | 0.54445 | 0.0 | 84.88 Neigh | 0.0051029 | 0.0051029 | 0.0051029 | 0.0 | 0.80 Comm | 0.020519 | 0.020519 | 0.020519 | 0.0 | 3.20 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.13 Other | | 0.07036 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 893319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893319 -389.65014 -389.65014 6.5443602 -72.582321 66.451386 25.764016 -389.65014 0 893400 -389.65016 -389.65016 -0.3204634 -0.1684936 -0.1176046 -0.67529201 -389.65016 0 893500 -389.65016 -389.65016 -0.017246348 -0.027185285 -0.013182875 -0.011370883 -389.65016 0 893600 -389.65016 -389.65016 -0.017214481 -0.015155364 -0.025837012 -0.010651069 -389.65016 0 893700 -389.65016 -389.65016 0.01167539 0.0099786983 0.014331321 0.010716151 -389.65016 0 893800 -389.65016 -389.65016 0.0003513182 0.00041508114 0.0003016619 0.00033721157 -389.65016 0 893900 -389.65016 -389.65016 7.9318431e-06 7.5185948e-06 7.9988455e-06 8.278089e-06 -389.65016 0 894000 -389.65016 -389.65016 -4.8527027e-08 -4.0146363e-08 -4.5473406e-08 -5.9961311e-08 -389.65016 0 894073 -389.65016 -389.65016 1.4676117e-09 1.5073934e-09 3.6000094e-09 -7.0456772e-10 -389.65016 0 Loop time of 0.631048 on 1 procs for 754 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.650144198 -389.65015766 -389.65015766 Force two-norm initial, final = 0.120881 5.36144e-12 Force max component initial, final = 0.0861597 4.27308e-12 Final line search alpha, max atom move = 1 4.27308e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53997 | 0.53997 | 0.53997 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020047 | 0.020047 | 0.020047 | 0.0 | 3.18 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.13 Other | | 0.07004 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14477 ave 14477 max 14477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14477 Ave neighs/atom = 124.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894073 -389.62875 -389.62875 16.638345 -99.127118 67.39978 81.642372 -389.62875 0 894100 -389.6288 -389.6288 3.5075526 3.4610404 3.9949902 3.0666272 -389.6288 0 894200 -389.62881 -389.62881 -0.14004417 -0.95010024 0.88537913 -0.35541138 -389.62881 0 894300 -389.62881 -389.62881 -0.041763124 0.016737264 -0.030813654 -0.11121298 -389.62881 0 894400 -389.62881 -389.62881 0.016442644 0.0091784124 0.0065576188 0.0335919 -389.62881 0 894500 -389.62881 -389.62881 0.00022826958 -0.0001126883 0.0010772317 -0.00027973469 -389.62881 0 894600 -389.62881 -389.62881 0.00035234151 0.00014299449 0.0002966646 0.00061736545 -389.62881 0 894700 -389.62881 -389.62881 5.7416206e-07 1.6888669e-06 -1.8784215e-06 1.9120407e-06 -389.62881 0 894800 -389.62881 -389.62881 2.0676261e-08 9.9623926e-08 -5.9482481e-08 2.1887338e-08 -389.62881 0 894900 -389.62881 -389.62881 1.7336154e-09 1.0703692e-08 -5.2074337e-09 -2.9541275e-10 -389.62881 0 894902 -389.62881 -389.62881 -1.0927867e-09 -2.5945603e-09 4.220967e-10 -1.1058966e-09 -389.62881 0 Loop time of 0.68796 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.62875059 -389.628810781 -389.628810781 Force two-norm initial, final = 0.172913 4.21771e-12 Force max component initial, final = 0.117671 3.08048e-12 Final line search alpha, max atom move = 1 3.08048e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58373 | 0.58373 | 0.58373 | 0.0 | 84.85 Neigh | 0.0073931 | 0.0073931 | 0.0073931 | 0.0 | 1.07 Comm | 0.021795 | 0.021795 | 0.021795 | 0.0 | 3.17 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.14 Other | | 0.0739 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14461 ave 14461 max 14461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14461 Ave neighs/atom = 124.664 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894902 -389.59956 -389.59956 -12.226627 -181.4018 45.462837 99.259079 -389.59956 0 895000 -389.59965 -389.59965 -0.20753438 -0.2268665 -0.072697798 -0.32303883 -389.59965 0 895100 -389.59965 -389.59965 0.018101362 0.021611472 -0.010210904 0.042903517 -389.59965 0 895200 -389.59965 -389.59965 -0.0028725586 -0.0047029327 -0.0054228005 0.0015080573 -389.59965 0 895300 -389.59965 -389.59965 -1.1667865e-07 2.1318745e-06 1.428429e-06 -3.9103394e-06 -389.59965 0 895400 -389.59965 -389.59965 3.7284417e-09 8.4632676e-09 -9.8875394e-09 1.2609597e-08 -389.59965 0 895500 -389.59965 -389.59965 -2.4294383e-09 -2.9502867e-09 -5.5921408e-09 1.2541125e-09 -389.59965 0 895505 -389.59965 -389.59965 9.8776336e-09 1.4181184e-08 1.2578453e-08 2.8732633e-09 -389.59965 0 Loop time of 0.498068 on 1 procs for 603 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599563509 -389.599651094 -389.599651094 Force two-norm initial, final = 0.251776 2.34453e-11 Force max component initial, final = 0.215342 1.68383e-11 Final line search alpha, max atom move = 1 1.68383e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42179 | 0.42179 | 0.42179 | 0.0 | 84.69 Neigh | 0.0065944 | 0.0065944 | 0.0065944 | 0.0 | 1.32 Comm | 0.015583 | 0.015583 | 0.015583 | 0.0 | 3.13 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.14 Other | | 0.0533 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14461 ave 14461 max 14461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14461 Ave neighs/atom = 124.664 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895505 -389.56762 -389.56762 -38.47692 -239.49238 10.217509 113.84411 -389.56762 0 895600 -389.56774 -389.56774 0.64565808 0.22196132 0.79996717 0.91504574 -389.56774 0 895700 -389.56774 -389.56774 0.1888307 0.33032565 0.11946976 0.11669669 -389.56774 0 895800 -389.56774 -389.56774 0.16205159 0.21658423 0.29054767 -0.020977117 -389.56774 0 895900 -389.56774 -389.56774 0.030589223 0.0045330985 0.042247921 0.044986648 -389.56774 0 Loop time of 0.347898 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.567623551 -389.567736062 -389.567736062 Force two-norm initial, final = 0.315354 8.57913e-05 Force max component initial, final = 0.284299 5.33906e-05 Final line search alpha, max atom move = 1 5.33906e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29347 | 0.29347 | 0.29347 | 0.0 | 84.35 Neigh | 0.0050483 | 0.0050483 | 0.0050483 | 0.0 | 1.45 Comm | 0.011089 | 0.011089 | 0.011089 | 0.0 | 3.19 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.13 Other | | 0.03779 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895900 -389.53478 -389.53478 -35.046541 -214.93646 -31.746718 141.54355 -389.53478 0 896000 -389.53491 -389.53491 0.24431536 0.14037412 0.12807758 0.46449438 -389.53491 0 896100 -389.53491 -389.53491 -0.44687665 -0.15509719 -0.5276579 -0.65787487 -389.53491 0 896200 -389.53491 -389.53491 -0.095527459 -0.091422669 -0.11724061 -0.077919096 -389.53491 0 896217 -389.53491 -389.53491 0.013835638 -0.010043112 0.039909403 0.011640622 -389.53491 0 Loop time of 0.267411 on 1 procs for 317 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.534776479 -389.534914895 -389.534914895 Force two-norm initial, final = 0.308335 6.27293e-05 Force max component initial, final = 0.255139 4.73737e-05 Final line search alpha, max atom move = 1 4.73737e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22177 | 0.22177 | 0.22177 | 0.0 | 82.93 Neigh | 0.008394 | 0.008394 | 0.008394 | 0.0 | 3.14 Comm | 0.0086663 | 0.0086663 | 0.0086663 | 0.0 | 3.24 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.14 Other | | 0.02812 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896217 -389.50371 -389.50371 16.964664 -62.875555 -59.208408 172.97796 -389.50371 0 896300 -389.50387 -389.50387 -3.8775165 -0.0056649513 -6.0604065 -5.5664782 -389.50387 0 896400 -389.50387 -389.50387 -0.33980784 -0.48620808 -0.58355475 0.05033932 -389.50387 0 896500 -389.50387 -389.50387 -0.59213796 -1.0035922 -0.39301654 -0.37980512 -389.50387 0 896600 -389.50387 -389.50387 -0.16357839 -0.49931923 -0.81590006 0.82448413 -389.50387 0 896700 -389.50387 -389.50387 0.014661582 0.01296163 -0.041135499 0.072158615 -389.50387 0 896800 -389.50387 -389.50387 0.010975702 0.0029140529 0.0086414842 0.02137157 -389.50387 0 896900 -389.50387 -389.50387 0.00053292411 0.00032021898 0.00026147697 0.0010170764 -389.50387 0 896967 -389.50387 -389.50387 -4.8018871e-06 -6.2691102e-06 -3.2759773e-06 -4.8605739e-06 -389.50387 0 Loop time of 0.641485 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503705684 -389.503871061 -389.503871061 Force two-norm initial, final = 0.230751 3.81739e-08 Force max component initial, final = 0.205326 8.0742e-09 Final line search alpha, max atom move = 1 8.0742e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53518 | 0.53518 | 0.53518 | 0.0 | 83.43 Neigh | 0.016573 | 0.016573 | 0.016573 | 0.0 | 2.58 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 3.22 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.13 Other | | 0.06812 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896967 -389.47977 -389.47977 104.46931 174.89429 -47.372707 185.88635 -389.47977 0 897000 -389.48 -389.48 -2.7079932 -14.851968 9.2157348 -2.4877466 -389.48 0 897100 -389.48004 -389.48004 -2.8351868 0.12593456 -4.522166 -4.1093291 -389.48004 0 897200 -389.48004 -389.48004 0.019643066 -0.036411647 -0.050916777 0.14625762 -389.48004 0 897300 -389.48004 -389.48004 -0.0064746453 -0.055439564 0.12928184 -0.093266213 -389.48004 0 897400 -389.48004 -389.48004 0.005063346 0.0026267968 -0.00086200215 0.013425243 -389.48004 0 897420 -389.48004 -389.48004 -0.0025186094 -0.0038561176 -0.0024775523 -0.0012221583 -389.48004 0 Loop time of 0.373546 on 1 procs for 453 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 = -389.479766406 -389.480042136 -389.480042136 Force two-norm initial, final = 0.309831 9.06503e-06 Force max component initial, final = 0.220655 4.57716e-06 Final line search alpha, max atom move = 1 4.57716e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30485 | 0.30485 | 0.30485 | 0.0 | 81.61 Neigh | 0.017498 | 0.017498 | 0.017498 | 0.0 | 4.68 Comm | 0.012341 | 0.012341 | 0.012341 | 0.0 | 3.30 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.14 Other | | 0.03824 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897420 -389.46472 -389.46472 29.875837 28.696222 -44.083406 105.0147 -389.46472 0 897500 -389.46478 -389.46478 -2.7364551 -4.0982696 -4.2349096 0.12381383 -389.46478 0 897600 -389.46479 -389.46479 0.72894491 2.4367389 -0.28069754 0.030793396 -389.46479 0 897700 -389.46479 -389.46479 -0.043952625 -0.036300373 -0.059145732 -0.036411771 -389.46479 0 897744 -389.46479 -389.46479 -0.00049358343 -0.0025977698 -7.3558608e-06 0.0011243754 -389.46479 0 Loop time of 0.268032 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464716433 -389.464787585 -389.464787585 Force two-norm initial, final = 0.140183 1.29324e-05 Force max component initial, final = 0.124677 3.1272e-06 Final line search alpha, max atom move = 1 3.1272e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21958 | 0.21958 | 0.21958 | 0.0 | 81.92 Neigh | 0.011589 | 0.011589 | 0.011589 | 0.0 | 4.32 Comm | 0.0088217 | 0.0088217 | 0.0088217 | 0.0 | 3.29 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.12 Other | | 0.02765 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897744 -389.44909 -389.44909 42.177475 18.68509 -10.484346 118.33168 -389.44909 0 897800 -389.44917 -389.44917 2.3570915 2.049969 2.9083211 2.1129844 -389.44917 0 897900 -389.44917 -389.44917 -0.003534443 -0.068724252 0.044037687 0.014083236 -389.44917 0 898000 -389.44917 -389.44917 -0.0052953045 -0.0019426594 -0.076501596 0.062558342 -389.44917 0 898100 -389.44917 -389.44917 0.00064079587 0.00065025135 0.00066111398 0.00061102226 -389.44917 0 898108 -389.44917 -389.44917 0.00017479009 -3.0504484e-05 0.0031764595 -0.0026215848 -389.44917 0 Loop time of 0.311382 on 1 procs for 364 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 = -389.449086589 -389.449173503 -389.449173503 Force two-norm initial, final = 0.143763 5.05471e-06 Force max component initial, final = 0.140495 3.77193e-06 Final line search alpha, max atom move = 1 3.77193e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25222 | 0.25222 | 0.25222 | 0.0 | 81.00 Neigh | 0.015548 | 0.015548 | 0.015548 | 0.0 | 4.99 Comm | 0.010683 | 0.010683 | 0.010683 | 0.0 | 3.43 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.12 Other | | 0.03247 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898108 -389.43573 -389.43573 -34.794701 -171.76463 0.76671246 66.613819 -389.43573 0 898200 -389.43579 -389.43579 0.90159151 2.1524755 -4.0817671 4.6340661 -389.43579 0 898300 -389.43579 -389.43579 -0.48492211 -0.49550315 -0.58865189 -0.37061129 -389.43579 0 898400 -389.43579 -389.43579 0.047357344 0.04940989 0.025792502 0.066869639 -389.43579 0 898500 -389.43579 -389.43579 -0.00025503921 -0.00073737533 0.00039507305 -0.00042281534 -389.43579 0 898600 -389.43579 -389.43579 -2.3259904e-06 -4.4291087e-06 -2.4983083e-06 -5.0554365e-08 -389.43579 0 898700 -389.43579 -389.43579 -1.5764121e-09 5.995552e-09 -1.4592198e-09 -9.2655686e-09 -389.43579 0 898708 -389.43579 -389.43579 -9.5646423e-09 -1.0159184e-08 -1.113707e-08 -7.3976731e-09 -389.43579 0 Loop time of 0.499283 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435733561 -389.435788488 -389.435788488 Force two-norm initial, final = 0.218926 2.0707e-11 Force max component initial, final = 0.203949 1.32232e-11 Final line search alpha, max atom move = 1 1.32232e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42312 | 0.42312 | 0.42312 | 0.0 | 84.75 Neigh | 0.0061493 | 0.0061493 | 0.0061493 | 0.0 | 1.23 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 3.14 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.13 Other | | 0.05352 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898708 -389.43308 -389.43308 -7.5144031 -112.43359 29.102805 60.78758 -389.43308 0 898800 -389.43312 -389.43312 0.12019953 0.89902969 -0.38729877 -0.15113232 -389.43312 0 898900 -389.43312 -389.43312 -0.17255496 -0.28738764 -0.13323899 -0.097038244 -389.43312 0 899000 -389.43312 -389.43312 -0.0080259842 -0.0081005664 -0.018352968 0.0023755818 -389.43312 0 899100 -389.43312 -389.43312 -0.033714467 -0.035121991 -0.011949506 -0.054071904 -389.43312 0 899200 -389.43312 -389.43312 6.2848226e-05 0.00016047505 0.00025005508 -0.00022198546 -389.43312 0 899300 -389.43312 -389.43312 -5.5920423e-06 -2.4141528e-05 2.8280814e-06 4.5373199e-06 -389.43312 0 899400 -389.43312 -389.43312 9.7165255e-08 1.2985759e-07 9.0431541e-08 7.1206636e-08 -389.43312 0 899500 -389.43312 -389.43312 4.7252881e-09 4.6172985e-09 4.9665977e-09 4.5919681e-09 -389.43312 0 899510 -389.43312 -389.43312 1.074726e-09 -1.6213691e-09 6.2426269e-09 -1.3970799e-09 -389.43312 0 Loop time of 0.649267 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433079094 -389.433117713 -389.433117713 Force two-norm initial, final = 0.155835 8.47471e-12 Force max component initial, final = 0.133499 7.41197e-12 Final line search alpha, max atom move = 1 7.41197e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55384 | 0.55384 | 0.55384 | 0.0 | 85.30 Neigh | 0.0044081 | 0.0044081 | 0.0044081 | 0.0 | 0.68 Comm | 0.02025 | 0.02025 | 0.02025 | 0.0 | 3.12 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.13 Other | | 0.06977 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899510 -389.43674 -389.43674 88.382167 92.916127 48.794189 123.43618 -389.43674 0 899600 -389.43688 -389.43688 -0.35724109 -3.4796314 3.1915322 -0.78362414 -389.43688 0 899700 -389.43689 -389.43689 -0.40784911 -0.74890949 -0.16690892 -0.30772891 -389.43689 0 899800 -389.43689 -389.43689 -0.30704978 -0.42412996 -0.19237682 -0.30464256 -389.43689 0 899900 -389.43689 -389.43689 0.0085281639 0.0081980875 0.020663914 -0.0032775099 -389.43689 0 899910 -389.43689 -389.43689 -0.0044127882 0.0047203781 -0.0091503202 -0.0088084225 -389.43689 0 Loop time of 0.32205 on 1 procs for 400 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436743249 -389.436886944 -389.436886944 Force two-norm initial, final = 0.193394 3.33993e-05 Force max component initial, final = 0.146565 1.0867e-05 Final line search alpha, max atom move = 1 1.0867e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26029 | 0.26029 | 0.26029 | 0.0 | 80.82 Neigh | 0.018528 | 0.018528 | 0.018528 | 0.0 | 5.75 Comm | 0.010689 | 0.010689 | 0.010689 | 0.0 | 3.32 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.12 Other | | 0.03208 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899910 -389.44309 -389.44309 150.05259 215.60332 30.198262 204.35619 -389.44309 0 900000 -389.44355 -389.44355 11.760703 7.0364716 16.760296 11.485341 -389.44355 0 900100 -389.44357 -389.44357 -0.014395085 -0.73034997 0.86144888 -0.17428417 -389.44357 0 900200 -389.44357 -389.44357 -0.17292616 -0.15184036 -0.21099229 -0.15594582 -389.44357 0 900300 -389.44357 -389.44357 0.013617511 0.055805452 -0.013372489 -0.0015804288 -389.44357 0 900373 -389.44357 -389.44357 0.0098054969 0.015221532 0.0029403552 0.011254603 -389.44357 0 Loop time of 0.386452 on 1 procs for 463 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44308894 -389.443571411 -389.443571411 Force two-norm initial, final = 0.35625 2.28625e-05 Force max component initial, final = 0.256042 1.80791e-05 Final line search alpha, max atom move = 1 1.80791e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3152 | 0.3152 | 0.3152 | 0.0 | 81.56 Neigh | 0.01832 | 0.01832 | 0.01832 | 0.0 | 4.74 Comm | 0.012778 | 0.012778 | 0.012778 | 0.0 | 3.31 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.13 Other | | 0.03957 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900373 -389.45206 -389.45206 149.80561 195.16633 2.0912838 252.15921 -389.45206 0 900400 -389.45259 -389.45259 -6.7684103 11.372469 -9.7898192 -21.887881 -389.45259 0 900500 -389.45277 -389.45277 -0.12867681 -0.89168722 -1.5840575 2.0897143 -389.45277 0 900600 -389.45277 -389.45277 -1.0343561 -1.1629333 -0.82187647 -1.1182584 -389.45277 0 900700 -389.45277 -389.45277 -0.41750464 -0.46897611 -0.34877575 -0.43476206 -389.45277 0 900800 -389.45277 -389.45277 0.12648854 0.092152176 0.23046079 0.05685264 -389.45277 0 900900 -389.45277 -389.45277 0.037483411 0.06232646 0.016322388 0.033801386 -389.45277 0 901000 -389.45277 -389.45277 0.014979083 0.01844499 -0.001544499 0.028036757 -389.45277 0 901100 -389.45277 -389.45277 -0.17899609 -0.18377971 -0.089473033 -0.26373554 -389.45277 0 901200 -389.45277 -389.45277 -0.0086470949 0.01436283 0.0025447342 -0.042848849 -389.45277 0 901300 -389.45277 -389.45277 -0.0017685875 -0.0050534617 -0.00042406628 0.00017176556 -389.45277 0 901400 -389.45277 -389.45277 -0.0022486363 -0.0019342327 -0.00094747536 -0.0038642008 -389.45277 0 901500 -389.45277 -389.45277 2.2912599e-07 -4.3386834e-07 5.8189577e-08 1.0630567e-06 -389.45277 0 901600 -389.45277 -389.45277 -4.8816076e-08 3.4220674e-07 -3.0439671e-07 -1.8425826e-07 -389.45277 0 901664 -389.45277 -389.45277 -7.1134913e-10 -1.5112186e-10 -1.5489874e-09 -4.3393813e-10 -389.45277 0 Loop time of 1.10325 on 1 procs for 1291 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452057137 -389.452771274 -389.452771274 Force two-norm initial, final = 0.380402 4.08453e-12 Force max component initial, final = 0.299544 1.84104e-12 Final line search alpha, max atom move = 1 1.84104e-12 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91294 | 0.91294 | 0.91294 | 0.0 | 82.75 Neigh | 0.035445 | 0.035445 | 0.035445 | 0.0 | 3.21 Comm | 0.036055 | 0.036055 | 0.036055 | 0.0 | 3.27 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0015266 | 0.0015266 | 0.0015266 | 0.0 | 0.14 Other | | 0.117 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901664 -389.46185 -389.46185 153.90579 121.66305 8.1056752 331.94864 -389.46185 0 901700 -389.46258 -389.46258 -6.5551143 -7.4247336 -7.864129 -4.3764804 -389.46258 0 901800 -389.46276 -389.46276 4.8131344 5.8152875 4.0366656 4.5874502 -389.46276 0 901900 -389.46278 -389.46278 -0.29413006 -0.54564253 -0.076741413 -0.26000624 -389.46278 0 902000 -389.46278 -389.46278 -0.58192801 -0.54795051 -0.44932158 -0.74851195 -389.46278 0 902100 -389.46278 -389.46278 -0.022944752 0.062492028 0.0058233535 -0.13714964 -389.46278 0 902200 -389.46278 -389.46278 0.02258343 0.020280382 0.017794738 0.029675169 -389.46278 0 902300 -389.46278 -389.46278 -0.00073709617 0.0057366059 0.00033637264 -0.0082842671 -389.46278 0 902400 -389.46278 -389.46278 -0.001756994 -0.0018943668 0.00051271696 -0.0038893322 -389.46278 0 902445 -389.46278 -389.46278 4.4227494e-05 -1.781981e-05 9.9398389e-05 5.1103902e-05 -389.46278 0 Loop time of 0.682449 on 1 procs for 781 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46185104 -389.462778377 -389.462778377 Force two-norm initial, final = 0.42207 1.38107e-07 Force max component initial, final = 0.394456 1.18181e-07 Final line search alpha, max atom move = 1 1.18181e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55113 | 0.55113 | 0.55113 | 0.0 | 80.76 Neigh | 0.03581 | 0.03581 | 0.03581 | 0.0 | 5.25 Comm | 0.023046 | 0.023046 | 0.023046 | 0.0 | 3.38 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.12 Other | | 0.07144 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 Neighbor list builds = 83 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902445 -389.47053 -389.47053 192.71554 89.729929 34.717525 453.69916 -389.47053 0 902500 -389.47187 -389.47187 -51.60649 -39.317032 -26.111362 -89.391077 -389.47187 0 902600 -389.47205 -389.47205 -1.63467 1.0369144 -13.460549 7.5196249 -389.47205 0 902700 -389.47205 -389.47205 -0.84732813 -1.7141019 -0.34884798 -0.47903452 -389.47205 0 902800 -389.47205 -389.47205 -0.068674031 -0.12757692 -0.078386384 -5.8792243e-05 -389.47205 0 902900 -389.47205 -389.47205 -0.069069166 -0.09909265 -0.0456282 -0.062486649 -389.47205 0 903000 -389.47205 -389.47205 -0.0061537466 -0.00073382566 -0.01707032 -0.00065709386 -389.47205 0 903100 -389.47205 -389.47205 -0.0024425053 -0.0069217722 0.00090724978 -0.0013129934 -389.47205 0 903194 -389.47205 -389.47205 -0.00055882465 -0.0011950592 -0.00036753646 -0.00011387823 -389.47205 0 Loop time of 0.685213 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470532149 -389.472051341 -389.472051341 Force two-norm initial, final = 0.55384 1.51865e-06 Force max component initial, final = 0.53932 1.42118e-06 Final line search alpha, max atom move = 1 1.42118e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5467 | 0.5467 | 0.5467 | 0.0 | 79.79 Neigh | 0.041281 | 0.041281 | 0.041281 | 0.0 | 6.02 Comm | 0.023654 | 0.023654 | 0.023654 | 0.0 | 3.45 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.13 Other | | 0.07255 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 Neighbor list builds = 98 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903194 -389.47141 -389.47141 -8.6964275 -36.006871 30.120147 -20.202558 -389.47141 0 903200 -389.47141 -389.47141 -1.3374786 -4.1873926 -3.4510203 3.6259769 -389.47141 0 903300 -389.47141 -389.47141 -0.043833508 -0.12359404 -0.010794709 0.0028882228 -389.47141 0 903400 -389.47141 -389.47141 -0.076269391 0.063152851 -0.11917034 -0.17279069 -389.47141 0 903500 -389.47141 -389.47141 -0.12257847 -0.10611006 -0.065424264 -0.19620107 -389.47141 0 903600 -389.47141 -389.47141 -0.015006087 -0.034819803 -0.0037587148 -0.0064397437 -389.47141 0 903616 -389.47141 -389.47141 -0.032723715 -0.042518624 -0.030421002 -0.025231518 -389.47141 0 Loop time of 0.329803 on 1 procs for 422 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 = -389.471409 -389.471413062 -389.471413062 Force two-norm initial, final = 0.0608152 6.93098e-05 Force max component initial, final = 0.0428173 5.05622e-05 Final line search alpha, max atom move = 1 5.05622e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28186 | 0.28186 | 0.28186 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010571 | 0.010571 | 0.010571 | 0.0 | 3.21 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.13 Other | | 0.03684 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 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 : 903616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903616 -389.45522 -389.45522 -173.8495 -131.80625 15.035776 -404.77802 -389.45522 0 903700 -389.45626 -389.45626 24.559044 15.851297 33.674664 24.151171 -389.45626 0 903800 -389.45629 -389.45629 0.21090177 0.35671198 0.16586098 0.11013236 -389.45629 0 903900 -389.45629 -389.45629 0.30534231 -0.085131237 0.56951473 0.43164343 -389.45629 0 904000 -389.45629 -389.45629 0.27449963 0.28021578 0.32390723 0.2193759 -389.45629 0 904100 -389.45629 -389.45629 -0.030146076 0.0038036191 0.09535939 -0.18960124 -389.45629 0 904200 -389.45629 -389.45629 -0.0076963745 -0.015407962 -0.022011268 0.014330107 -389.45629 0 904300 -389.45629 -389.45629 -0.22539819 -0.22398985 -0.25470071 -0.19750403 -389.45629 0 904400 -389.45629 -389.45629 -0.0022940264 0.030922857 0.022308731 -0.060113667 -389.45629 0 904486 -389.45629 -389.45629 0.0026384282 0.0023468455 0.0024278589 0.0031405802 -389.45629 0 Loop time of 0.746349 on 1 procs for 870 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455222144 -389.456286278 -389.456286278 Force two-norm initial, final = 0.508545 5.77455e-06 Force max component initial, final = 0.481332 3.7354e-06 Final line search alpha, max atom move = 1 3.7354e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60966 | 0.60966 | 0.60966 | 0.0 | 81.69 Neigh | 0.030803 | 0.030803 | 0.030803 | 0.0 | 4.13 Comm | 0.024936 | 0.024936 | 0.024936 | 0.0 | 3.34 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.15 Other | | 0.07964 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904486 -389.42412 -389.42412 -125.13112 -132.84903 22.640385 -265.18472 -389.42412 0 904500 -389.42436 -389.42436 -93.150573 -101.25823 -88.562387 -89.631104 -389.42436 0 904600 -389.42462 -389.42462 6.0883205 6.4518298 9.5420524 2.2710794 -389.42462 0 904700 -389.42462 -389.42462 -0.27616194 -0.51826321 -0.098440164 -0.21178246 -389.42462 0 904800 -389.42462 -389.42462 -0.60135331 -1.3023042 -0.28541932 -0.21633643 -389.42462 0 904900 -389.42462 -389.42462 -0.21289769 -0.40346607 -0.052795371 -0.18243162 -389.42462 0 905000 -389.42462 -389.42462 -0.0026204206 0.011738766 -0.010892996 -0.0087070326 -389.42462 0 905100 -389.42462 -389.42462 -0.00036318711 0.0020257919 -0.0024748422 -0.00064051109 -389.42462 0 905200 -389.42462 -389.42462 1.4204733e-06 1.6623959e-06 1.2130023e-06 1.3860218e-06 -389.42462 0 905300 -389.42462 -389.42462 2.0787794e-07 2.0435763e-07 2.2193569e-07 1.9734049e-07 -389.42462 0 905304 -389.42462 -389.42462 -2.0384061e-06 -2.3226366e-06 -1.9319045e-06 -1.8606772e-06 -389.42462 0 Loop time of 0.67971 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424120452 -389.424619625 -389.424619625 Force two-norm initial, final = 0.355559 4.2551e-09 Force max component initial, final = 0.315229 2.76031e-09 Final line search alpha, max atom move = 1 2.76031e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56371 | 0.56371 | 0.56371 | 0.0 | 82.93 Neigh | 0.020061 | 0.020061 | 0.020061 | 0.0 | 2.95 Comm | 0.02236 | 0.02236 | 0.02236 | 0.0 | 3.29 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.14 Other | | 0.07246 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905304 -389.3685 -389.3685 -23.053442 -108.61801 19.334349 20.123333 -389.3685 0 905400 -389.36903 -389.36903 -0.18715868 -0.15426683 -0.069681618 -0.33752757 -389.36903 0 905500 -389.36903 -389.36903 -0.19921299 -0.29539791 0.120994 -0.42323504 -389.36903 0 905600 -389.36903 -389.36903 -0.12009658 -0.15669368 -0.19826704 -0.0053290256 -389.36903 0 905700 -389.36903 -389.36903 0.053178369 0.041541903 0.090786689 0.027206516 -389.36903 0 905724 -389.36903 -389.36903 0.0057507206 0.0037437121 0.010538117 0.0029703331 -389.36903 0 Loop time of 0.363725 on 1 procs for 420 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368502729 -389.36903085 -389.36903085 Force two-norm initial, final = 0.160336 1.68848e-05 Force max component initial, final = 0.129084 1.25224e-05 Final line search alpha, max atom move = 1 1.25224e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30583 | 0.30583 | 0.30583 | 0.0 | 84.08 Neigh | 0.0056617 | 0.0056617 | 0.0056617 | 0.0 | 1.56 Comm | 0.011667 | 0.011667 | 0.011667 | 0.0 | 3.21 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.14 Other | | 0.03998 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905724 -389.28588 -389.28588 105.16292 -24.420194 15.63831 324.27063 -389.28588 0 905800 -389.28825 -389.28825 -6.7616212 -11.306062 -2.2892274 -6.6895738 -389.28825 0 905900 -389.28826 -389.28826 0.34421027 0.087572502 0.60367241 0.34138591 -389.28826 0 906000 -389.28826 -389.28826 0.33211834 0.12999712 0.45885982 0.40749807 -389.28826 0 906100 -389.28826 -389.28826 -0.0096218646 0.11140684 -0.07712309 -0.063149347 -389.28826 0 906200 -389.28826 -389.28826 -1.6271837e-05 0.019224429 0.0012435306 -0.020516775 -389.28826 0 906257 -389.28826 -389.28826 0.0031368597 0.0057612839 0.022878992 -0.019229697 -389.28826 0 Loop time of 0.44657 on 1 procs for 533 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 = -389.285881234 -389.288263434 -389.288263434 Force two-norm initial, final = 0.427732 3.65648e-05 Force max component initial, final = 0.385372 2.7192e-05 Final line search alpha, max atom move = 1 2.7192e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35612 | 0.35612 | 0.35612 | 0.0 | 79.74 Neigh | 0.028626 | 0.028626 | 0.028626 | 0.0 | 6.41 Comm | 0.015371 | 0.015371 | 0.015371 | 0.0 | 3.44 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.13 Other | | 0.0458 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 72 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906257 -389.18263 -389.18263 207.35331 65.172058 25.442091 531.44577 -389.18263 0 906300 -389.18706 -389.18706 -13.919853 16.820688 6.1040254 -64.684273 -389.18706 0 906400 -389.18719 -389.18719 3.0492733 0.19810885 3.6551809 5.2945302 -389.18719 0 906500 -389.18719 -389.18719 1.0240643 0.41167104 1.7470207 0.91350135 -389.18719 0 906600 -389.18719 -389.18719 0.04625821 0.0082401817 0.15190722 -0.021372771 -389.18719 0 906700 -389.18719 -389.18719 0.0057637964 0.0073343434 0.0055459494 0.0044110963 -389.18719 0 906800 -389.18719 -389.18719 0.0089957373 0.012723726 0.0073015232 0.0069619631 -389.18719 0 906900 -389.18719 -389.18719 5.0248508e-05 -4.7606243e-05 3.7034611e-05 0.00016131716 -389.18719 0 907000 -389.18719 -389.18719 1.8822602e-08 -7.0117597e-07 9.4890393e-07 -1.9126016e-07 -389.18719 0 907091 -389.18719 -389.18719 -7.7107021e-09 -1.508654e-08 7.2281915e-09 -1.5273757e-08 -389.18719 0 Loop time of 0.706078 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.182633863 -389.187194971 -389.187194971 Force two-norm initial, final = 0.684812 3.73973e-11 Force max component initial, final = 0.631673 1.81525e-11 Final line search alpha, max atom move = 1 1.81525e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56962 | 0.56962 | 0.56962 | 0.0 | 80.67 Neigh | 0.037961 | 0.037961 | 0.037961 | 0.0 | 5.38 Comm | 0.023914 | 0.023914 | 0.023914 | 0.0 | 3.39 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.13 Other | | 0.07348 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907091 -389.06859 -389.06859 343.71505 216.36254 86.908997 727.87361 -389.06859 0 907100 -389.07465 -389.07465 291.23843 257.7572 539.18745 76.770643 -389.07465 0 907200 -389.07574 -389.07574 -11.159051 -19.651317 -3.0788395 -10.746997 -389.07574 0 907300 -389.07575 -389.07575 -0.17358105 0.65511903 0.15611559 -1.3319778 -389.07575 0 907400 -389.07575 -389.07575 0.19623438 0.0078484559 0.76880379 -0.18794912 -389.07575 0 907500 -389.07575 -389.07575 -0.033927083 -0.088691892 -0.081401281 0.068311925 -389.07575 0 907600 -389.07575 -389.07575 -0.00024479832 -0.0027163811 0.0052575207 -0.0032755346 -389.07575 0 907700 -389.07575 -389.07575 1.2106573e-06 8.1497648e-07 -7.5611172e-06 1.0378113e-05 -389.07575 0 907800 -389.07575 -389.07575 1.8151475e-07 1.0621781e-07 1.092641e-07 3.2906233e-07 -389.07575 0 907900 -389.07575 -389.07575 -3.6200179e-08 5.7540246e-08 -1.0863836e-07 -5.7502421e-08 -389.07575 0 907993 -389.07575 -389.07575 -1.8704354e-08 -1.9052206e-08 -2.2488052e-08 -1.4572803e-08 -389.07575 0 Loop time of 0.781312 on 1 procs for 902 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068585006 -389.075748299 -389.075748299 Force two-norm initial, final = 0.959997 3.94912e-11 Force max component initial, final = 0.865383 2.67469e-11 Final line search alpha, max atom move = 1 2.67469e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63414 | 0.63414 | 0.63414 | 0.0 | 81.16 Neigh | 0.035815 | 0.035815 | 0.035815 | 0.0 | 4.58 Comm | 0.026645 | 0.026645 | 0.026645 | 0.0 | 3.41 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.03 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.13 Other | | 0.0835 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907993 -388.95546 -388.95546 487.10679 402.45325 173.20484 885.66229 -388.95546 0 908000 -388.96243 -388.96243 30.615189 24.896658 82.399467 -15.450557 -388.96243 0 908100 -388.96524 -388.96524 -1.148915 -1.6408992 1.2216228 -3.0274685 -388.96524 0 908200 -388.96527 -388.96527 0.19636463 -0.11639448 0.20426155 0.50122682 -388.96527 0 908300 -388.96527 -388.96527 0.30928098 -0.082267042 0.32720255 0.68290745 -388.96527 0 908400 -388.96527 -388.96527 -0.2842399 -0.34472002 -0.31783372 -0.19016596 -388.96527 0 908500 -388.96527 -388.96527 -0.12104531 -0.13681841 -0.0012436344 -0.22507389 -388.96527 0 908600 -388.96527 -388.96527 -0.11411312 -0.14541242 -0.0086486067 -0.18827833 -388.96527 0 908700 -388.96527 -388.96527 -0.0090841776 0.082850879 -0.10263748 -0.0074659291 -388.96527 0 908800 -388.96527 -388.96527 0.0027204582 0.0017014514 0.0034041381 0.0030557851 -388.96527 0 908900 -388.96527 -388.96527 0.0013392711 0.0056182218 -0.003801081 0.0022006727 -388.96527 0 909000 -388.96527 -388.96527 0.00046606551 -8.2603302e-05 0.0011768806 0.00030391927 -388.96527 0 909100 -388.96527 -388.96527 9.9539962e-05 3.9198625e-05 0.00016141483 9.8006434e-05 -388.96527 0 909200 -388.96527 -388.96527 1.9654367e-09 2.3070458e-09 -4.5359788e-09 8.1252433e-09 -388.96527 0 909300 -388.96527 -388.96527 -5.5866705e-09 3.5074616e-10 -1.1201677e-08 -5.9090802e-09 -388.96527 0 909400 -388.96527 -388.96527 -5.5733632e-09 -2.2136604e-08 1.0650791e-08 -5.2342765e-09 -388.96527 0 909437 -388.96527 -388.96527 -4.2665119e-09 -5.4221019e-09 -2.2944448e-09 -5.082989e-09 -388.96527 0 Loop time of 1.17333 on 1 procs for 1444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.955464542 -388.965273119 -388.965273119 Force two-norm initial, final = 1.22686 9.40305e-12 Force max component initial, final = 1.05347 6.45328e-12 Final line search alpha, max atom move = 1 6.45328e-12 Iterations, force evaluations = 1444 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98124 | 0.98124 | 0.98124 | 0.0 | 83.63 Neigh | 0.02345 | 0.02345 | 0.02345 | 0.0 | 2.00 Comm | 0.038856 | 0.038856 | 0.038856 | 0.0 | 3.31 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.02 Modify | 0.001497 | 0.001497 | 0.001497 | 0.0 | 0.13 Other | | 0.128 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909437 -388.84954 -388.84954 371.78451 209.94396 68.879416 836.53014 -388.84954 0 909500 -388.85826 -388.85826 55.922987 40.787744 65.047958 61.933257 -388.85826 0 909600 -388.85844 -388.85844 12.346395 10.614007 10.788151 15.637028 -388.85844 0 909700 -388.85844 -388.85844 0.059663062 -0.13387674 0.074246577 0.23861935 -388.85844 0 909800 -388.85844 -388.85844 -0.06913087 0.3615131 -0.023544533 -0.54536117 -388.85844 0 909900 -388.85844 -388.85844 -0.0096550162 -0.010070698 -0.0053118318 -0.013582519 -388.85844 0 910000 -388.85844 -388.85844 -0.013551318 -0.014377007 -0.011382455 -0.014894493 -388.85844 0 910100 -388.85844 -388.85844 -0.00095257798 -0.0010155229 -0.0010375748 -0.00080463624 -388.85844 0 910200 -388.85844 -388.85844 -7.1964565e-06 -1.0353841e-05 -4.0294589e-06 -7.2060699e-06 -388.85844 0 910285 -388.85844 -388.85844 -2.7336913e-08 -3.2846141e-08 -2.6455409e-08 -2.2709191e-08 -388.85844 0 Loop time of 0.721083 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.849544179 -388.85844381 -388.85844381 Force two-norm initial, final = 1.07976 8.36525e-11 Force max component initial, final = 0.995687 3.91208e-11 Final line search alpha, max atom move = 1 3.91208e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57392 | 0.57392 | 0.57392 | 0.0 | 79.59 Neigh | 0.046448 | 0.046448 | 0.046448 | 0.0 | 6.44 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 3.45 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.13 Other | | 0.07471 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910285 -388.74645 -388.74645 422.1093 294.41022 95.037762 876.87991 -388.74645 0 910300 -388.75492 -388.75492 155.50753 114.71883 117.01404 234.78973 -388.75492 0 910400 -388.75706 -388.75706 12.00979 7.2133493 7.7733065 21.042715 -388.75706 0 910500 -388.7571 -388.7571 -4.3881246 -5.0277422 -4.1378759 -3.9987556 -388.7571 0 910600 -388.7571 -388.7571 0.16374346 -0.020380502 0.36781261 0.14379828 -388.7571 0 910700 -388.7571 -388.7571 0.12869372 0.13246986 0.14582664 0.10778465 -388.7571 0 910800 -388.7571 -388.7571 -0.0013340079 0.0077100865 -0.022163526 0.010451416 -388.7571 0 910900 -388.7571 -388.7571 -0.020440883 -0.013252226 -0.024573591 -0.023496833 -388.7571 0 911000 -388.7571 -388.7571 -0.043836362 -0.046115038 -0.056097132 -0.029296917 -388.7571 0 911100 -388.7571 -388.7571 -0.00081933934 -0.00089495782 -0.00080822509 -0.0007548351 -388.7571 0 911169 -388.7571 -388.7571 2.1853177e-06 1.7559145e-06 2.9429568e-06 1.8570819e-06 -388.7571 0 Loop time of 0.770633 on 1 procs for 884 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.746447671 -388.757103499 -388.757103499 Force two-norm initial, final = 1.15508 7.33765e-09 Force max component initial, final = 1.04428 3.50748e-09 Final line search alpha, max atom move = 1 3.50748e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6167 | 0.6167 | 0.6167 | 0.0 | 80.03 Neigh | 0.045023 | 0.045023 | 0.045023 | 0.0 | 5.84 Comm | 0.026505 | 0.026505 | 0.026505 | 0.0 | 3.44 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.14 Other | | 0.08117 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 107 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911169 -388.75718 -388.75718 0.19622175 0.29451674 0.4376705 -0.14352199 -388.75718 0 911200 -388.75718 -388.75718 0.0021381056 -0.014524533 -0.00725131 0.02819016 -388.75718 0 911300 -388.75718 -388.75718 -1.2570015e-05 0.00011618752 2.4580911e-05 -0.00017847847 -388.75718 0 911381 -388.75718 -388.75718 1.6077634e-07 -3.4349632e-06 -5.1636193e-06 9.0809115e-06 -388.75718 0 Loop time of 0.162454 on 1 procs for 212 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 = -388.757183337 -388.757183338 -388.757183338 Force two-norm initial, final = 0.000665045 1.3937e-08 Force max component initial, final = 0.000521599 1.08223e-08 Final line search alpha, max atom move = 1 1.08223e-08 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1393 | 0.1393 | 0.1393 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051122 | 0.0051122 | 0.0051122 | 0.0 | 3.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.14 Other | | 0.01778 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 911381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911381 -388.65981 -388.65981 489.41197 419.0822 160.34836 888.80536 -388.65981 0 911400 -388.67102 -388.67102 -285.28837 -18.94832 -389.62678 -447.29002 -388.67102 0 911500 -388.674 -388.674 2.48661 -5.8154174 -4.4235117 17.698759 -388.674 0 911600 -388.67404 -388.67404 1.0792282 2.4519138 -1.2324293 2.0182002 -388.67404 0 911700 -388.67405 -388.67405 -0.32876272 -0.56020148 -0.026643538 -0.39944314 -388.67405 0 911800 -388.67405 -388.67405 0.16966404 -0.0011611535 -0.029323073 0.53947635 -388.67405 0 911900 -388.67405 -388.67405 0.17533691 0.16267453 0.14522188 0.21811434 -388.67405 0 912000 -388.67405 -388.67405 0.010163713 0.00057445616 0.0031904404 0.026726242 -388.67405 0 912100 -388.67405 -388.67405 0.003746486 -0.057344081 0.045372827 0.023210712 -388.67405 0 912200 -388.67405 -388.67405 0.0014073083 0.0014948799 0.0014088256 0.0013182194 -388.67405 0 912300 -388.67405 -388.67405 -1.3362494e-05 0.00065262298 -8.1234495e-05 -0.00061147597 -388.67405 0 912400 -388.67405 -388.67405 -1.4774284e-05 -1.3804878e-05 -2.7849025e-05 -2.6689497e-06 -388.67405 0 912500 -388.67405 -388.67405 -5.5010168e-07 -1.5594788e-06 -3.0300189e-07 2.1217571e-07 -388.67405 0 912600 -388.67405 -388.67405 5.1145871e-08 7.2607942e-08 4.2591417e-08 3.8238253e-08 -388.67405 0 912637 -388.67405 -388.67405 -3.2058097e-09 5.2189633e-10 -1.0070705e-08 -6.8620753e-11 -388.67405 0 Loop time of 1.07576 on 1 procs for 1256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.659806451 -388.674048841 -388.674048841 Force two-norm initial, final = 1.23038 1.578e-11 Force max component initial, final = 1.05924 1.20165e-11 Final line search alpha, max atom move = 1 1.20165e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86412 | 0.86412 | 0.86412 | 0.0 | 80.33 Neigh | 0.06064 | 0.06064 | 0.06064 | 0.0 | 5.64 Comm | 0.036521 | 0.036521 | 0.036521 | 0.0 | 3.39 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.03 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.13 Other | | 0.1128 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912637 -388.60494 -388.60494 443.24093 430.55186 217.48997 681.68095 -388.60494 0 912700 -388.62003 -388.62003 17.856068 19.001202 19.388789 15.178213 -388.62003 0 912800 -388.62539 -388.62539 -18.903702 3.4713534 -26.039646 -34.142813 -388.62539 0 912900 -388.62552 -388.62552 -3.7573203 -4.0748339 -3.7493596 -3.4477672 -388.62552 0 913000 -388.62554 -388.62554 -0.014202097 0.037944294 -0.083021261 0.0024706753 -388.62554 0 913100 -388.62555 -388.62555 -0.30098452 -2.0320249 -0.3882275 1.5172988 -388.62555 0 913200 -388.62555 -388.62555 -0.047498886 -0.045822951 -0.038584356 -0.058089352 -388.62555 0 913300 -388.62555 -388.62555 0.004202447 0.0077521278 0.003671541 0.0011836723 -388.62555 0 913400 -388.62555 -388.62555 -1.3900765e-05 0.00085543492 -0.00088788369 -9.2535314e-06 -388.62555 0 913500 -388.62555 -388.62555 -8.5912407e-05 -0.00011558369 -3.1065519e-05 -0.00011108801 -388.62555 0 913574 -388.62555 -388.62555 -2.5719724e-07 -1.1268835e-06 5.5263011e-07 -1.9733835e-07 -388.62555 0 Loop time of 0.86487 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604943563 -388.625545247 -388.625545247 Force two-norm initial, final = 1.03056 1.90222e-09 Force max component initial, final = 0.813319 1.34826e-09 Final line search alpha, max atom move = 1 1.34826e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65229 | 0.65229 | 0.65229 | 0.0 | 75.42 Neigh | 0.093368 | 0.093368 | 0.093368 | 0.0 | 10.80 Comm | 0.031669 | 0.031669 | 0.031669 | 0.0 | 3.66 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.13 Other | | 0.08619 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 222 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913574 -388.60089 -388.60089 446.42625 426.09645 230.18988 682.99242 -388.60089 0 913600 -388.61178 -388.61178 88.455045 119.96485 -140.29 285.69029 -388.61178 0 913700 -388.61621 -388.61621 -4.7950705 -2.1688437 -19.034325 6.8179569 -388.61621 0 913800 -388.61655 -388.61655 -1.3889168 -9.8612961 -0.69524966 6.3897954 -388.61655 0 913900 -388.61656 -388.61656 0.38974855 0.25729404 0.37619867 0.53575296 -388.61656 0 914000 -388.61656 -388.61656 -0.1017036 -0.048628129 -0.34711734 0.090634682 -388.61656 0 914100 -388.61656 -388.61656 0.052804791 0.054810978 0.15174386 -0.048140462 -388.61656 0 914197 -388.61656 -388.61656 -0.017085417 -0.01608902 0.0059097085 -0.041076938 -388.61656 0 Loop time of 0.567574 on 1 procs for 623 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600888798 -388.616557807 -388.616557807 Force two-norm initial, final = 1.02454 5.33015e-05 Force max component initial, final = 0.816869 4.91315e-05 Final line search alpha, max atom move = 1 4.91315e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42335 | 0.42335 | 0.42335 | 0.0 | 74.59 Neigh | 0.066633 | 0.066633 | 0.066633 | 0.0 | 11.74 Comm | 0.020982 | 0.020982 | 0.020982 | 0.0 | 3.70 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.12 Other | | 0.05581 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 171 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914197 -388.62366 -388.62366 448.48832 539.57244 75.713633 730.17889 -388.62366 0 914200 -388.62414 -388.62414 193.99902 201.51739 187.28716 193.1925 -388.62414 0 914300 -388.63802 -388.63802 36.106551 77.707923 0.93478348 29.676947 -388.63802 0 914400 -388.63857 -388.63857 8.650372 6.2302129 12.205686 7.5152169 -388.63857 0 914500 -388.63858 -388.63858 -0.2335968 -0.16103352 -0.24271065 -0.29704624 -388.63858 0 914600 -388.63858 -388.63858 -0.032484945 -0.78743049 -0.073138598 0.76311425 -388.63858 0 914700 -388.63858 -388.63858 0.0062516978 0.012263851 0.02219106 -0.015699818 -388.63858 0 914800 -388.63858 -388.63858 0.00047972506 -0.026360795 0.038115721 -0.01031575 -388.63858 0 914900 -388.63858 -388.63858 1.224088e-05 0.00015469484 0.00065533663 -0.00077330883 -388.63858 0 915000 -388.63858 -388.63858 -1.1391835e-08 -4.0727611e-07 3.1908836e-07 5.4012242e-08 -388.63858 0 915100 -388.63858 -388.63858 2.6313632e-09 2.5343306e-09 3.5894963e-09 1.7702626e-09 -388.63858 0 915114 -388.63858 -388.63858 -1.9116583e-09 -1.6400584e-09 -2.7855374e-09 -1.309379e-09 -388.63858 0 Loop time of 0.754271 on 1 procs for 917 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623663616 -388.63857858 -388.63857858 Force two-norm initial, final = 1.10535 8.1714e-12 Force max component initial, final = 0.874875 3.3443e-12 Final line search alpha, max atom move = 1 3.3443e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61569 | 0.61569 | 0.61569 | 0.0 | 81.63 Neigh | 0.031748 | 0.031748 | 0.031748 | 0.0 | 4.21 Comm | 0.02545 | 0.02545 | 0.02545 | 0.0 | 3.37 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.14 Other | | 0.08016 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915114 -388.66155 -388.66155 212.0761 244.88632 74.227736 317.11426 -388.66155 0 915200 -388.66333 -388.66333 -6.6658143 -3.9616563 -8.8305007 -7.2052861 -388.66333 0 915300 -388.66337 -388.66337 -0.27279658 -0.94331683 0.33422156 -0.20929446 -388.66337 0 915400 -388.66337 -388.66337 -0.11966538 -0.13240243 -0.10592459 -0.12066912 -388.66337 0 915500 -388.66337 -388.66337 -0.0015648854 -0.0016899594 -0.0016088844 -0.0013958124 -388.66337 0 915600 -388.66337 -388.66337 -2.5648019e-07 -5.6094302e-07 1.23719e-06 -1.4456875e-06 -388.66337 0 915700 -388.66337 -388.66337 -3.9612072e-07 -4.2266053e-07 -4.6917885e-07 -2.9652277e-07 -388.66337 0 915800 -388.66337 -388.66337 -4.1674179e-09 -1.5668724e-09 -3.0271607e-10 -1.0632665e-08 -388.66337 0 915808 -388.66337 -388.66337 1.8019635e-08 2.0254643e-08 1.947149e-08 1.4332772e-08 -388.66337 0 Loop time of 0.596087 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.661548477 -388.66337249 -388.66337249 Force two-norm initial, final = 0.496585 3.8083e-11 Force max component initial, final = 0.380583 2.43163e-11 Final line search alpha, max atom move = 1 2.43163e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47068 | 0.47068 | 0.47068 | 0.0 | 78.96 Neigh | 0.041717 | 0.041717 | 0.041717 | 0.0 | 7.00 Comm | 0.021017 | 0.021017 | 0.021017 | 0.0 | 3.53 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.13 Other | | 0.06174 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 103 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915808 -388.67848 -388.67848 140.27462 164.49035 49.605457 206.72805 -388.67848 0 915900 -388.67918 -388.67918 -14.887897 -14.078749 -18.504619 -12.080324 -388.67918 0 916000 -388.67919 -388.67919 -0.078384167 -0.10277468 0.035906925 -0.16828475 -388.67919 0 916100 -388.67919 -388.67919 0.11586586 0.052498477 0.10367073 0.19142837 -388.67919 0 916200 -388.67919 -388.67919 -0.10674752 -0.093434076 -0.12501106 -0.10179743 -388.67919 0 916300 -388.67919 -388.67919 0.00010550231 0.00076696476 -0.00014399919 -0.00030645864 -388.67919 0 916400 -388.67919 -388.67919 1.5466688e-05 1.4949228e-05 1.3784787e-05 1.766605e-05 -388.67919 0 916500 -388.67919 -388.67919 -2.4720859e-06 -4.4380663e-06 -3.0465442e-06 6.8352875e-08 -388.67919 0 916600 -388.67919 -388.67919 3.3704603e-07 2.7036305e-07 4.2212424e-07 3.186508e-07 -388.67919 0 916700 -388.67919 -388.67919 -4.9871858e-09 5.2806339e-10 -6.7558007e-09 -8.73382e-09 -388.67919 0 916738 -388.67919 -388.67919 -3.0802533e-09 -1.5783294e-09 -3.6040812e-09 -4.0583493e-09 -388.67919 0 Loop time of 0.770858 on 1 procs for 930 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 = -388.678484438 -388.679191087 -388.679191087 Force two-norm initial, final = 0.327468 7.10174e-12 Force max component initial, final = 0.248229 4.87348e-12 Final line search alpha, max atom move = 1 4.87348e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63134 | 0.63134 | 0.63134 | 0.0 | 81.90 Neigh | 0.028606 | 0.028606 | 0.028606 | 0.0 | 3.71 Comm | 0.026231 | 0.026231 | 0.026231 | 0.0 | 3.40 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.13 Other | | 0.08348 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916738 -388.68263 -388.68263 31.065952 36.622843 11.035348 45.539666 -388.68263 0 916800 -388.68266 -388.68266 -1.472831 -1.9608352 -0.98712908 -1.4705287 -388.68266 0 916900 -388.68266 -388.68266 0.27321697 0.24546388 0.42345154 0.15073548 -388.68266 0 917000 -388.68266 -388.68266 0.07895009 0.10191907 0.062341371 0.07258983 -388.68266 0 917100 -388.68266 -388.68266 0.00084417479 0.0014429962 0.0008270991 0.00026242909 -388.68266 0 917103 -388.68266 -388.68266 0.0092331285 0.010146601 0.0089378809 0.0086149036 -388.68266 0 Loop time of 0.309204 on 1 procs for 365 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 = -388.682626399 -388.682659501 -388.682659501 Force two-norm initial, final = 0.0724483 2.06681e-05 Force max component initial, final = 0.0546989 1.21878e-05 Final line search alpha, max atom move = 1 1.21878e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2594 | 0.2594 | 0.2594 | 0.0 | 83.89 Neigh | 0.0044513 | 0.0044513 | 0.0044513 | 0.0 | 1.44 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 3.32 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.13 Other | | 0.03461 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 917103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917103 -388.67292 -388.67292 -84.975003 -100.65585 -30.167436 -124.10172 -388.67292 0 917200 -388.67316 -388.67316 -4.6478738 -9.085374 -1.8367952 -3.0214523 -388.67316 0 917300 -388.67317 -388.67317 -2.2221017 -3.758961 -1.6122185 -1.2951256 -388.67317 0 917400 -388.67317 -388.67317 -1.7803376 -1.608137 -2.8490431 -0.88383259 -388.67317 0 917500 -388.67317 -388.67317 0.4733091 0.47186421 0.49364265 0.45442044 -388.67317 0 917600 -388.67317 -388.67317 -0.066401402 0.030212646 -0.19914982 -0.030267036 -388.67317 0 917700 -388.67317 -388.67317 -0.082484629 0.043294019 -0.20057433 -0.09017358 -388.67317 0 917800 -388.67317 -388.67317 -0.0094820978 -0.023201434 0.00054323783 -0.0057880976 -388.67317 0 917900 -388.67317 -388.67317 -1.3862195e-05 -2.2022905e-05 -1.1800643e-05 -7.7630376e-06 -388.67317 0 917960 -388.67317 -388.67317 -3.1401787e-07 -5.6822489e-07 -5.0368852e-07 1.2985982e-07 -388.67317 0 Loop time of 0.677876 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.672921973 -388.673171793 -388.673171793 Force two-norm initial, final = 0.198082 6.83374e-09 Force max component initial, final = 0.149072 1.40889e-09 Final line search alpha, max atom move = 1 1.40889e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5688 | 0.5688 | 0.5688 | 0.0 | 83.91 Neigh | 0.012058 | 0.012058 | 0.012058 | 0.0 | 1.78 Comm | 0.022219 | 0.022219 | 0.022219 | 0.0 | 3.28 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.13 Other | | 0.07373 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917960 -388.65149 -388.65149 -163.83735 -195.23537 -58.793506 -237.48318 -388.65149 0 918000 -388.65246 -388.65246 -8.2879727 -30.357818 14.804202 -9.310302 -388.65246 0 918100 -388.65254 -388.65254 -1.5974279 -1.8903616 -1.3310042 -1.570918 -388.65254 0 918200 -388.65255 -388.65255 0.25485451 0.22227532 0.10336307 0.43892514 -388.65255 0 918300 -388.65255 -388.65255 0.14801955 0.20611588 0.43005858 -0.19211583 -388.65255 0 918400 -388.65255 -388.65255 0.0077847374 0.0083334455 -0.014500989 0.029521756 -388.65255 0 918500 -388.65255 -388.65255 0.12204303 -0.01818415 0.21191718 0.17239607 -388.65255 0 918600 -388.65255 -388.65255 0.01809487 -0.01000626 0.063728681 0.0005621881 -388.65255 0 918700 -388.65255 -388.65255 -0.0064769963 0.02608329 -0.0069921175 -0.038522161 -388.65255 0 918800 -388.65255 -388.65255 9.6171787e-05 0.000227029 0.00062388659 -0.00056240023 -388.65255 0 918900 -388.65255 -388.65255 2.1326026e-05 -2.9098414e-05 3.5884768e-05 5.7191725e-05 -388.65255 0 919000 -388.65255 -388.65255 -2.6087806e-07 -3.1784768e-07 -3.6018808e-07 -1.0459842e-07 -388.65255 0 919079 -388.65255 -388.65255 -7.8100412e-09 -9.823337e-09 -8.3080591e-09 -5.2987274e-09 -388.65255 0 Loop time of 0.93188 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651492124 -388.652545334 -388.652545334 Force two-norm initial, final = 0.381158 2.53575e-11 Force max component initial, final = 0.285213 1.17948e-11 Final line search alpha, max atom move = 1 1.17948e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78104 | 0.78104 | 0.78104 | 0.0 | 83.81 Neigh | 0.017956 | 0.017956 | 0.017956 | 0.0 | 1.93 Comm | 0.030172 | 0.030172 | 0.030172 | 0.0 | 3.24 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.14 Other | | 0.1012 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919079 -388.62331 -388.62331 -233.64565 -293.07306 -76.00836 -331.85552 -388.62331 0 919100 -388.62512 -388.62512 -138.87158 -230.59894 -158.64357 -27.372228 -388.62512 0 919200 -388.62602 -388.62602 8.8784217 -11.125791 54.664262 -16.903206 -388.62602 0 919300 -388.62604 -388.62604 1.5265881 0.86672275 2.4854758 1.2275657 -388.62604 0 919400 -388.62604 -388.62604 0.30079353 0.88564633 -0.087068158 0.10380243 -388.62604 0 919500 -388.62604 -388.62604 -0.020499447 -0.11792809 -0.024357573 0.080787325 -388.62604 0 919600 -388.62604 -388.62604 -0.0019635025 0.004539384 -0.0011186106 -0.0093112809 -388.62604 0 919700 -388.62604 -388.62604 -0.00040752832 -0.0014217648 -0.002349488 0.0025486678 -388.62604 0 919800 -388.62604 -388.62604 0.00055526106 0.00041269881 -0.0061095875 0.0073626719 -388.62604 0 919900 -388.62604 -388.62604 6.5623761e-06 6.4030116e-06 7.0316189e-06 6.252498e-06 -388.62604 0 919927 -388.62604 -388.62604 -2.1458528e-06 -1.2608027e-05 -4.2325443e-06 1.0403013e-05 -388.62604 0 Loop time of 0.74813 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62330608 -388.626044149 -388.626044149 Force two-norm initial, final = 0.54664 2.10297e-08 Force max component initial, final = 0.398392 1.513e-08 Final line search alpha, max atom move = 1 1.513e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60614 | 0.60614 | 0.60614 | 0.0 | 81.02 Neigh | 0.035679 | 0.035679 | 0.035679 | 0.0 | 4.77 Comm | 0.0256 | 0.0256 | 0.0256 | 0.0 | 3.42 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.13 Other | | 0.0795 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919927 -388.60188 -388.60188 -352.38855 -499.82603 -81.252241 -476.08737 -388.60188 0 920000 -388.6078 -388.6078 -85.16159 -159.22644 -18.340684 -77.917649 -388.6078 0 920100 -388.6083 -388.6083 2.8397769 1.116293 6.5190637 0.88397407 -388.6083 0 920200 -388.6099 -388.6099 -10.286657 -6.2545216 -13.287647 -11.317804 -388.6099 0 920300 -388.61047 -388.61047 12.363386 37.308089 7.1880998 -7.4060303 -388.61047 0 920400 -388.61056 -388.61056 -1.302841 -1.514125 -0.84017618 -1.5542218 -388.61056 0 920500 -388.61058 -388.61058 0.47008166 -0.67397552 1.6275502 0.45667025 -388.61058 0 920600 -388.61058 -388.61058 0.34426908 0.39336994 0.55441878 0.085018524 -388.61058 0 920700 -388.61058 -388.61058 0.5444754 0.52428945 0.50915199 0.59998475 -388.61058 0 920800 -388.61058 -388.61058 0.073716001 0.21035573 0.057907098 -0.047114829 -388.61058 0 920900 -388.61058 -388.61058 0.045100385 0.072297685 -0.01151441 0.07451788 -388.61058 0 921000 -388.61058 -388.61058 -0.096535757 -0.12399763 -0.21287627 0.047266628 -388.61058 0 921100 -388.61058 -388.61058 -0.0038904843 -0.0041894861 -0.0038688596 -0.0036131072 -388.61058 0 921200 -388.61058 -388.61058 5.4977614e-06 6.9752503e-06 1.8068277e-05 -8.5502433e-06 -388.61058 0 921300 -388.61058 -388.61058 -2.515829e-07 -7.1355557e-07 -1.6539347e-07 1.2420033e-07 -388.61058 0 921400 -388.61058 -388.61058 9.564757e-07 9.8083734e-07 9.3111502e-07 9.5747474e-07 -388.61058 0 921500 -388.61058 -388.61058 3.2212679e-10 -1.3687693e-08 2.8545921e-09 1.1799481e-08 -388.61058 0 921600 -388.61058 -388.61058 -1.572038e-10 -1.6985139e-09 -3.5831759e-10 1.5852201e-09 -388.61058 0 921609 -388.61058 -388.61058 -8.6051662e-09 -1.7580157e-08 1.6221272e-09 -9.857469e-09 -388.61058 0 Loop time of 1.45529 on 1 procs for 1682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601878349 -388.610577704 -388.610577704 Force two-norm initial, final = 0.844341 2.42863e-11 Force max component initial, final = 0.599598 2.10344e-11 Final line search alpha, max atom move = 1 2.10344e-11 Iterations, force evaluations = 1682 3364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1522 | 1.1522 | 1.1522 | 0.0 | 79.17 Neigh | 0.10305 | 0.10305 | 0.10305 | 0.0 | 7.08 Comm | 0.050289 | 0.050289 | 0.050289 | 0.0 | 3.46 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.03 Modify | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 0.13 Other | | 0.1474 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 248 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921609 -388.62587 -388.62587 -475.99021 -404.26042 -263.96295 -759.74726 -388.62587 0 921700 -388.64558 -388.64558 -465.14185 -483.58917 -489.70472 -422.13167 -388.64558 0 921800 -388.64715 -388.64715 -1.2926879 -0.77971164 -1.2802441 -1.818108 -388.64715 0 921900 -388.64716 -388.64716 -2.4738143 -1.6937128 -3.4050007 -2.3227292 -388.64716 0 922000 -388.64717 -388.64717 0.10939398 -0.2202475 0.15994309 0.38848636 -388.64717 0 922100 -388.64717 -388.64717 0.72178094 0.74420011 0.56219658 0.85894613 -388.64717 0 922200 -388.64717 -388.64717 0.21720972 0.20248244 0.20028334 0.24886339 -388.64717 0 922300 -388.64717 -388.64717 0.13762412 0.36998482 0.30712045 -0.26423292 -388.64717 0 922400 -388.64717 -388.64717 -0.00060681509 0.0094283038 0.00071566933 -0.011964418 -388.64717 0 922500 -388.64717 -388.64717 -0.00075384231 0.00041103312 -0.001179579 -0.0014929811 -388.64717 0 922600 -388.64717 -388.64717 -2.385353e-06 -1.5813418e-06 -8.2623161e-06 2.6875988e-06 -388.64717 0 922700 -388.64717 -388.64717 1.1980936e-07 -1.5902596e-07 5.2392606e-07 -5.4720251e-09 -388.64717 0 922794 -388.64717 -388.64717 -1.0802598e-09 -7.5201567e-09 3.5044919e-09 7.7488548e-10 -388.64717 0 Loop time of 1.01666 on 1 procs for 1185 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625865391 -388.647168341 -388.647168341 Force two-norm initial, final = 1.09864 1.10875e-11 Force max component initial, final = 0.908889 8.97887e-12 Final line search alpha, max atom move = 1 8.97887e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81519 | 0.81519 | 0.81519 | 0.0 | 80.18 Neigh | 0.059348 | 0.059348 | 0.059348 | 0.0 | 5.84 Comm | 0.034738 | 0.034738 | 0.034738 | 0.0 | 3.42 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.13 Other | | 0.1059 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 Neighbor list builds = 143 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922794 -388.69911 -388.69911 -486.75463 -410.46191 -227.2623 -822.53968 -388.69911 0 922800 -388.70702 -388.70702 -288.68868 -262.51417 -302.28634 -301.26552 -388.70702 0 922900 -388.71387 -388.71387 9.9545328 17.670023 13.486525 -1.29295 -388.71387 0 923000 -388.71402 -388.71402 -0.54251914 -0.91905543 -0.15430652 -0.55419548 -388.71402 0 923100 -388.71403 -388.71403 0.50061609 0.90792746 0.68618947 -0.092268658 -388.71403 0 923200 -388.71404 -388.71404 0.31721628 0.31117446 0.26969993 0.37077446 -388.71404 0 923300 -388.71404 -388.71404 0.16190478 0.033705613 0.2108668 0.24114193 -388.71404 0 923400 -388.71404 -388.71404 0.11563886 0.092839037 -0.025150354 0.2792279 -388.71404 0 923500 -388.71404 -388.71404 0.011503846 -0.0022879481 0.05107084 -0.014271354 -388.71404 0 923600 -388.71404 -388.71404 0.0011872006 0.0013769393 0.0011672609 0.0010174015 -388.71404 0 923700 -388.71404 -388.71404 3.6545309e-05 4.698685e-05 2.535729e-05 3.7291788e-05 -388.71404 0 923761 -388.71404 -388.71404 -4.2961697e-06 -4.8480044e-06 -3.434433e-06 -4.6060717e-06 -388.71404 0 Loop time of 0.870987 on 1 procs for 967 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.699112297 -388.714036486 -388.714036486 Force two-norm initial, final = 1.15913 8.98527e-09 Force max component initial, final = 0.982265 5.78202e-09 Final line search alpha, max atom move = 1 5.78202e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67753 | 0.67753 | 0.67753 | 0.0 | 77.79 Neigh | 0.071843 | 0.071843 | 0.071843 | 0.0 | 8.25 Comm | 0.031907 | 0.031907 | 0.031907 | 0.0 | 3.66 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.13 Other | | 0.0884 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 170 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923761 -388.79453 -388.79453 -372.23137 -324.69645 -164.72842 -627.26924 -388.79453 0 923800 -388.80502 -388.80502 -13.589664 -13.5727 -1.679851 -25.516442 -388.80502 0 923900 -388.80578 -388.80578 -1.6890612 -0.56333806 -10.634428 6.130582 -388.80578 0 924000 -388.80581 -388.80581 -0.32060343 -0.15162394 -0.56672378 -0.24346255 -388.80581 0 924100 -388.80581 -388.80581 -0.055637495 -0.074544394 -0.28963995 0.19727186 -388.80581 0 924200 -388.80581 -388.80581 0.067154798 -0.16639397 0.12442119 0.24343718 -388.80581 0 924300 -388.80581 -388.80581 -0.00025952912 -0.00042001856 -0.00037917597 2.060716e-05 -388.80581 0 924400 -388.80581 -388.80581 0.0001887674 0.0001787936 0.00019897246 0.00018853613 -388.80581 0 924500 -388.80581 -388.80581 -3.3825391e-05 -3.5001049e-05 -3.4761476e-05 -3.1713649e-05 -388.80581 0 924600 -388.80581 -388.80581 3.5462454e-08 2.5598812e-08 4.7895197e-08 3.2893352e-08 -388.80581 0 924656 -388.80581 -388.80581 1.5826375e-08 1.5909831e-08 1.729533e-08 1.4273964e-08 -388.80581 0 Loop time of 0.78696 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.794533731 -388.805807816 -388.805807816 Force two-norm initial, final = 0.902928 3.34745e-11 Force max component initial, final = 0.748135 2.06082e-11 Final line search alpha, max atom move = 1 2.06082e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61678 | 0.61678 | 0.61678 | 0.0 | 78.38 Neigh | 0.061324 | 0.061324 | 0.061324 | 0.0 | 7.79 Comm | 0.027431 | 0.027431 | 0.027431 | 0.0 | 3.49 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.13 Other | | 0.08024 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924656 -388.90177 -388.90177 -301.1836 -191.09615 -97.025448 -615.42919 -388.90177 0 924700 -388.9119 -388.9119 -9.8370693 -45.646564 -34.951182 51.086538 -388.9119 0 924800 -388.91349 -388.91349 58.087256 48.913876 68.350663 56.99723 -388.91349 0 924900 -388.91354 -388.91354 1.8419511 1.8426471 3.813651 -0.13044464 -388.91354 0 925000 -388.91354 -388.91354 -0.54834139 -0.60143644 -0.63049256 -0.41309517 -388.91354 0 925100 -388.91354 -388.91354 -0.0853511 0.20896617 0.13905177 -0.60407124 -388.91354 0 925200 -388.91354 -388.91354 -0.0013546807 -0.001244249 -0.0012396557 -0.0015801373 -388.91354 0 925251 -388.91354 -388.91354 6.5277277e-05 4.4850097e-05 -0.00010180332 0.00025278506 -388.91354 0 Loop time of 0.540897 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901772298 -388.913537849 -388.913537849 Force two-norm initial, final = 0.819159 1.27042e-06 Force max component initial, final = 0.733344 3.63883e-07 Final line search alpha, max atom move = 1 3.63883e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42289 | 0.42289 | 0.42289 | 0.0 | 78.18 Neigh | 0.043606 | 0.043606 | 0.043606 | 0.0 | 8.06 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 3.46 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.12 Other | | 0.05489 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925251 -389.02538 -389.02538 -379.86044 -208.60992 -99.571208 -831.4002 -389.02538 0 925300 -389.03768 -389.03768 45.392164 46.656542 -10.407502 99.927452 -389.03768 0 925400 -389.03828 -389.03828 -3.6110627 -4.4554774 -3.6542798 -2.723431 -389.03828 0 925500 -389.03829 -389.03829 0.22799138 0.52582455 0.44884463 -0.29069504 -389.03829 0 925600 -389.03829 -389.03829 -0.1885034 -0.74316382 -0.27479736 0.45245098 -389.03829 0 925700 -389.03829 -389.03829 0.0058860958 0.0047522733 0.0071021535 0.0058038605 -389.03829 0 925800 -389.03829 -389.03829 1.0293854e-05 -2.7994772e-06 1.9336596e-05 1.4344442e-05 -389.03829 0 925822 -389.03829 -389.03829 0.00012491223 0.00013522346 0.00010926539 0.00013024783 -389.03829 0 Loop time of 0.500066 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025382333 -389.038291709 -389.038291709 Force two-norm initial, final = 1.06953 3.21431e-07 Force max component initial, final = 0.989735 1.608e-07 Final line search alpha, max atom move = 1 1.608e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3983 | 0.3983 | 0.3983 | 0.0 | 79.65 Neigh | 0.032709 | 0.032709 | 0.032709 | 0.0 | 6.54 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 3.44 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.13 Other | | 0.05112 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925822 -389.1657 -389.1657 -393.90424 -249.69036 -140.84858 -791.17377 -389.1657 0 925900 -389.17603 -389.17603 -23.717174 -26.109483 -76.968625 31.926586 -389.17603 0 926000 -389.17625 -389.17625 1.4946986 0.53062458 0.27871279 3.6747584 -389.17625 0 926100 -389.17625 -389.17625 1.4756891 1.2419035 -0.16502535 3.3501893 -389.17625 0 926200 -389.17625 -389.17625 -0.36195422 -0.47212723 -0.53545249 -0.078282931 -389.17625 0 926300 -389.17625 -389.17625 -0.076614863 -0.11829357 -0.37699583 0.26544481 -389.17625 0 926400 -389.17625 -389.17625 -0.032042243 0.055769854 -0.066783834 -0.085112749 -389.17625 0 926500 -389.17625 -389.17625 -0.012585432 0.010625424 -0.020698925 -0.027682794 -389.17625 0 926600 -389.17625 -389.17625 0.0014587313 -0.0010878211 0.014399799 -0.0089357836 -389.17625 0 926700 -389.17625 -389.17625 -0.0013942474 -0.0016438267 -0.0028199953 0.0002810798 -389.17625 0 926703 -389.17625 -389.17625 -0.0021706601 -0.0041118016 -0.0025063372 0.00010615846 -389.17625 0 Loop time of 0.759765 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 = -389.165701946 -389.176250216 -389.176250216 Force two-norm initial, final = 1.04955 8.64554e-06 Force max component initial, final = 0.940958 4.88612e-06 Final line search alpha, max atom move = 1 4.88612e-06 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61592 | 0.61592 | 0.61592 | 0.0 | 81.07 Neigh | 0.039214 | 0.039214 | 0.039214 | 0.0 | 5.16 Comm | 0.025165 | 0.025165 | 0.025165 | 0.0 | 3.31 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.13 Other | | 0.07833 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926703 -389.30567 -389.30567 -255.82168 -65.328387 -58.004918 -644.13173 -389.30567 0 926800 -389.31298 -389.31298 -5.6635888 -8.3800312 -5.0853707 -3.5253644 -389.31298 0 926900 -389.31305 -389.31305 0.048427235 1.7450006 0.45425578 -2.0539746 -389.31305 0 927000 -389.31305 -389.31305 0.062213583 0.83892167 -0.51488221 -0.13739871 -389.31305 0 927100 -389.31305 -389.31305 -0.007641733 0.62363872 -0.29057515 -0.35598877 -389.31305 0 927200 -389.31305 -389.31305 0.002558491 0.0033366533 0.002441609 0.0018972107 -389.31305 0 927300 -389.31305 -389.31305 2.4065078e-06 -1.8655117e-06 3.1746964e-06 5.9103386e-06 -389.31305 0 927400 -389.31305 -389.31305 7.0691215e-08 2.0203275e-07 -1.903153e-06 1.9131939e-06 -389.31305 0 927500 -389.31305 -389.31305 -1.6836483e-08 -1.490264e-08 -3.1026792e-08 -4.5800156e-09 -389.31305 0 927600 -389.31305 -389.31305 1.2696768e-09 -6.2862134e-10 6.9271541e-09 -2.4895022e-09 -389.31305 0 927638 -389.31305 -389.31305 5.7271267e-09 9.1459829e-09 5.1768019e-09 2.8585954e-09 -389.31305 0 Loop time of 0.817961 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305674822 -389.313054997 -389.313054997 Force two-norm initial, final = 0.822513 1.53591e-11 Force max component initial, final = 0.765523 1.08618e-11 Final line search alpha, max atom move = 1 1.08618e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66473 | 0.66473 | 0.66473 | 0.0 | 81.27 Neigh | 0.03934 | 0.03934 | 0.03934 | 0.0 | 4.81 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 3.37 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.13 Other | | 0.08508 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927638 -389.4314 -389.4314 -144.46905 71.837205 -6.1321376 -499.11221 -389.4314 0 927700 -389.43625 -389.43625 15.791749 33.686272 4.928242 8.7607334 -389.43625 0 927800 -389.4364 -389.4364 0.091597648 0.78797046 0.36472741 -0.87790492 -389.4364 0 927900 -389.4364 -389.4364 -0.63479139 -0.99277786 -0.2434027 -0.66819362 -389.4364 0 928000 -389.4364 -389.4364 -0.015966138 -0.13075593 0.037940938 0.044916576 -389.4364 0 928100 -389.4364 -389.4364 0.0039506832 0.011245734 -0.056017752 0.056624067 -389.4364 0 928200 -389.4364 -389.4364 0.0056308774 0.0014801067 0.0068310729 0.0085814525 -389.4364 0 928260 -389.4364 -389.4364 2.0764493e-06 1.5683729e-06 1.0217828e-05 -5.5568533e-06 -389.4364 0 Loop time of 0.532279 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431396445 -389.43639695 -389.43639695 Force two-norm initial, final = 0.643754 8.05847e-08 Force max component initial, final = 0.592898 1.75027e-08 Final line search alpha, max atom move = 1 1.75027e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42152 | 0.42152 | 0.42152 | 0.0 | 79.19 Neigh | 0.038744 | 0.038744 | 0.038744 | 0.0 | 7.28 Comm | 0.017969 | 0.017969 | 0.017969 | 0.0 | 3.38 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.12 Other | | 0.05327 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928260 -389.53347 -389.53347 -106.17805 96.479299 13.676865 -428.69031 -389.53347 0 928300 -389.53636 -389.53636 -1.5086931 2.1752754 6.7777964 -13.479151 -389.53636 0 928400 -389.53643 -389.53643 -14.303224 -13.594115 -12.412312 -16.903244 -389.53643 0 928500 -389.53644 -389.53644 -0.066123571 -1.0410088 -0.71059588 1.5532339 -389.53644 0 928600 -389.53644 -389.53644 0.11971355 0.60186725 0.24817084 -0.49089742 -389.53644 0 928700 -389.53644 -389.53644 -0.065002694 -0.027929006 0.0012794076 -0.16835848 -389.53644 0 928800 -389.53644 -389.53644 -0.18682364 -0.037168198 -0.63364616 0.11034345 -389.53644 0 928900 -389.53644 -389.53644 -0.069551966 -0.10468209 -0.071122542 -0.032851269 -389.53644 0 929000 -389.53644 -389.53644 0.00012371933 -0.00014211394 0.00020230461 0.00031096733 -389.53644 0 929100 -389.53644 -389.53644 1.0573288e-05 3.0519429e-05 0.00018974124 -0.00018854081 -389.53644 0 929200 -389.53644 -389.53644 -2.734448e-07 -2.7852949e-07 -2.6255556e-07 -2.7924934e-07 -389.53644 0 929300 -389.53644 -389.53644 -2.1351376e-09 -4.2930835e-09 -2.6813693e-08 2.4701363e-08 -389.53644 0 929335 -389.53644 -389.53644 -3.5042036e-09 -9.4685574e-09 -2.8032008e-09 1.7591475e-09 -389.53644 0 Loop time of 0.901457 on 1 procs for 1075 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.533472852 -389.536437036 -389.536437036 Force two-norm initial, final = 0.55386 1.26698e-11 Force max component initial, final = 0.509096 1.12392e-11 Final line search alpha, max atom move = 1 1.12392e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75024 | 0.75024 | 0.75024 | 0.0 | 83.22 Neigh | 0.026578 | 0.026578 | 0.026578 | 0.0 | 2.95 Comm | 0.028964 | 0.028964 | 0.028964 | 0.0 | 3.21 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.13 Other | | 0.0943 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929335 -389.60388 -389.60388 -122.56017 19.429196 30.659388 -417.76911 -389.60388 0 929400 -389.60572 -389.60572 -42.236295 -33.282189 -60.553535 -32.87316 -389.60572 0 929500 -389.60576 -389.60576 1.0137791 1.5580155 0.35052361 1.1327982 -389.60576 0 929600 -389.60576 -389.60576 0.25505581 0.1836467 0.43743819 0.14408253 -389.60576 0 929700 -389.60576 -389.60576 0.028323057 0.027644177 0.055336265 0.0019887309 -389.60576 0 929800 -389.60576 -389.60576 0.010932864 -0.00548327 0.041363671 -0.0030818096 -389.60576 0 929900 -389.60576 -389.60576 0.016584871 0.026237107 -0.017349935 0.04086744 -389.60576 0 930000 -389.60576 -389.60576 0.010276141 0.017496998 -0.0019045359 0.01523596 -389.60576 0 930083 -389.60576 -389.60576 -0.00015221667 -0.00012250781 -0.00018500707 -0.00014913514 -389.60576 0 Loop time of 0.619919 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.603878208 -389.605758756 -389.605758756 Force two-norm initial, final = 0.513488 3.35276e-07 Force max component initial, final = 0.496057 2.19619e-07 Final line search alpha, max atom move = 1 2.19619e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50773 | 0.50773 | 0.50773 | 0.0 | 81.90 Neigh | 0.027172 | 0.027172 | 0.027172 | 0.0 | 4.38 Comm | 0.020362 | 0.020362 | 0.020362 | 0.0 | 3.28 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.13 Other | | 0.06374 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930083 -389.64388 -389.64388 -65.840049 -41.758052 40.559513 -196.32161 -389.64388 0 930100 -389.64421 -389.64421 -7.1201432 0.23189744 -2.7347681 -18.857559 -389.64421 0 930200 -389.64427 -389.64427 -3.5062184 -0.34281818 -3.7670416 -6.4087955 -389.64427 0 930300 -389.64427 -389.64427 -0.21658355 0.037325856 -0.12012172 -0.56695479 -389.64427 0 930400 -389.64427 -389.64427 -0.090203291 -0.13928943 0.015820958 -0.14714141 -389.64427 0 930500 -389.64427 -389.64427 0.0012886969 -0.0029774388 0.022981006 -0.016137477 -389.64427 0 930600 -389.64427 -389.64427 -0.003103921 -0.0010583509 -0.00011559771 -0.0081378143 -389.64427 0 930700 -389.64427 -389.64427 -0.036672914 -0.026463468 -0.022759043 -0.060796232 -389.64427 0 930800 -389.64427 -389.64427 -0.0030957372 -0.0043416869 -0.0043148355 -0.00063068923 -389.64427 0 930900 -389.64427 -389.64427 -1.6905887e-06 0.0001223194 -0.00018489541 5.7504251e-05 -389.64427 0 931000 -389.64427 -389.64427 1.7348917e-06 1.6987992e-06 1.7199025e-06 1.7859734e-06 -389.64427 0 931100 -389.64427 -389.64427 -1.0595287e-08 -1.053985e-08 -2.4794204e-08 3.5481926e-09 -389.64427 0 931129 -389.64427 -389.64427 -1.4964537e-08 -2.5170169e-08 -1.2968785e-08 -6.7546566e-09 -389.64427 0 Loop time of 0.878997 on 1 procs for 1046 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643879769 -389.644269544 -389.644269544 Force two-norm initial, final = 0.249114 3.47144e-11 Force max component initial, final = 0.233072 2.98787e-11 Final line search alpha, max atom move = 1 2.98787e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7384 | 0.7384 | 0.7384 | 0.0 | 84.00 Neigh | 0.01619 | 0.01619 | 0.01619 | 0.0 | 1.84 Comm | 0.028349 | 0.028349 | 0.028349 | 0.0 | 3.23 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.03 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.14 Other | | 0.09461 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931129 -389.65701 -389.65701 -15.995163 -54.029715 56.962718 -50.918493 -389.65701 0 931200 -389.65703 -389.65703 2.0861166 0.59332398 4.1974207 1.4676052 -389.65703 0 931300 -389.65703 -389.65703 1.2980321 0.92728707 0.2703463 2.6964628 -389.65703 0 931400 -389.65703 -389.65703 0.50902126 0.93980715 0.69611016 -0.10885352 -389.65703 0 931500 -389.65703 -389.65703 -0.038911312 -0.066560436 0.19915479 -0.24932829 -389.65703 0 931600 -389.65703 -389.65703 -0.0013606256 -0.041704838 0.019250196 0.018372766 -389.65703 0 931700 -389.65703 -389.65703 0.00057426392 0.0001068975 -0.0011641057 0.0027799999 -389.65703 0 931800 -389.65703 -389.65703 0.00041407792 0.00033232225 0.00056093969 0.00034897183 -389.65703 0 931900 -389.65703 -389.65703 -1.5242115e-06 -2.1815269e-05 5.277044e-05 -3.5527806e-05 -389.65703 0 932000 -389.65703 -389.65703 -5.7042279e-09 7.6656758e-08 -1.3144303e-08 -8.0625139e-08 -389.65703 0 932002 -389.65703 -389.65703 9.5662513e-09 4.3938557e-09 -2.0223569e-09 2.6327255e-08 -389.65703 0 Loop time of 0.693787 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.657007642 -389.657034899 -389.657034899 Force two-norm initial, final = 0.111751 4.69602e-11 Force max component initial, final = 0.0676197 3.12538e-11 Final line search alpha, max atom move = 1 3.12538e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59329 | 0.59329 | 0.59329 | 0.0 | 85.51 Neigh | 0.0028234 | 0.0028234 | 0.0028234 | 0.0 | 0.41 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 3.15 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.13 Other | | 0.07477 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 932002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932002 -389.64886 -389.64886 7.7563128 -74.445119 67.082255 30.631803 -389.64886 0 932100 -389.64888 -389.64888 -0.69420616 -1.4536722 -0.38108757 -0.24785871 -389.64888 0 932200 -389.64888 -389.64888 -0.88681552 -0.67903578 -1.1446066 -0.83680419 -389.64888 0 932300 -389.64888 -389.64888 -0.30022101 -0.23885889 -0.4628812 -0.19892295 -389.64888 0 932400 -389.64888 -389.64888 -0.013836709 -0.028496255 -0.0023891009 -0.010624771 -389.64888 0 932500 -389.64888 -389.64888 -0.0028245826 -0.0052540953 0.00033361463 -0.0035532671 -389.64888 0 932600 -389.64888 -389.64888 -0.0023417008 -0.0044486729 -0.00060082402 -0.0019756054 -389.64888 0 932700 -389.64888 -389.64888 -0.0010645277 -0.0016912445 -0.00037934356 -0.0011229949 -389.64888 0 932755 -389.64888 -389.64888 1.9719075e-06 1.0832396e-05 -1.6606313e-05 1.1689639e-05 -389.64888 0 Loop time of 0.627633 on 1 procs for 753 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 = -389.648860116 -389.648875952 -389.648875952 Force two-norm initial, final = 0.124564 3.01063e-08 Force max component initial, final = 0.088371 1.97111e-08 Final line search alpha, max atom move = 1 1.97111e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53688 | 0.53688 | 0.53688 | 0.0 | 85.54 Neigh | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 3.18 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.13 Other | | 0.06922 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14477 ave 14477 max 14477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14477 Ave neighs/atom = 124.802 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 : 932755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932755 -389.62669 -389.62669 15.898813 -102.95432 66.559809 84.090955 -389.62669 0 932800 -389.62675 -389.62675 -0.050590005 -0.056144863 0.20457421 -0.30019936 -389.62675 0 932900 -389.62676 -389.62676 0.083175144 0.054335228 0.094041004 0.1011492 -389.62676 0 933000 -389.62676 -389.62676 0.087032801 0.17586216 -0.074085899 0.15932214 -389.62676 0 933100 -389.62676 -389.62676 0.0014160768 -0.0033500345 0.0020809451 0.0055173198 -389.62676 0 933186 -389.62676 -389.62676 7.8832169e-05 0.00098009128 0.0021879508 -0.0029315456 -389.62676 0 Loop time of 0.350318 on 1 procs for 431 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 = -389.626692251 -389.626755567 -389.626755567 Force two-norm initial, final = 0.177232 4.53239e-06 Force max component initial, final = 0.122214 3.47968e-06 Final line search alpha, max atom move = 1 3.47968e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29314 | 0.29314 | 0.29314 | 0.0 | 83.68 Neigh | 0.008661 | 0.008661 | 0.008661 | 0.0 | 2.47 Comm | 0.011234 | 0.011234 | 0.011234 | 0.0 | 3.21 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.13 Other | | 0.03673 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14461 ave 14461 max 14461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14461 Ave neighs/atom = 124.664 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933186 -389.59714 -389.59714 -14.46051 -187.62159 43.427858 100.8122 -389.59714 0 933200 -389.59721 -389.59721 2.5603512 1.5132949 2.5488912 3.6188675 -389.59721 0 933300 -389.59723 -389.59723 -0.028220915 -0.034817165 -0.019591609 -0.030253971 -389.59723 0 933400 -389.59723 -389.59723 0.026352851 0.023122007 0.03059707 0.025339476 -389.59723 0 933500 -389.59723 -389.59723 0.0020032833 0.00081103101 0.0027305207 0.0024682981 -389.59723 0 933600 -389.59723 -389.59723 1.3781198e-08 -1.9437563e-06 -1.4513572e-06 3.436457e-06 -389.59723 0 933700 -389.59723 -389.59723 4.9212582e-09 -5.2496908e-10 1.046023e-08 4.8285137e-09 -389.59723 0 933717 -389.59723 -389.59723 -7.4237303e-09 -6.948457e-09 -2.0981578e-09 -1.3224576e-08 -389.59723 0 Loop time of 0.430602 on 1 procs for 531 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 = -389.597138649 -389.597229016 -389.597229016 Force two-norm initial, final = 0.258479 2.54919e-11 Force max component initial, final = 0.222726 1.56963e-11 Final line search alpha, max atom move = 1 1.56963e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36227 | 0.36227 | 0.36227 | 0.0 | 84.13 Neigh | 0.0085115 | 0.0085115 | 0.0085115 | 0.0 | 1.98 Comm | 0.013774 | 0.013774 | 0.013774 | 0.0 | 3.20 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.13 Other | | 0.04535 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14461 ave 14461 max 14461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14461 Ave neighs/atom = 124.664 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933717 -389.56507 -389.56507 -38.443903 -240.31929 7.8285602 117.15902 -389.56507 0 933800 -389.56518 -389.56518 -0.41427275 -0.11394287 -0.45883638 -0.67003898 -389.56518 0 933900 -389.56518 -389.56518 0.016168613 -0.05179267 0.079470745 0.020827766 -389.56518 0 934000 -389.56518 -389.56518 0.040196077 0.019789182 0.10991633 -0.0091172778 -389.56518 0 934100 -389.56518 -389.56518 0.0025956271 0.0020255587 0.0025485586 0.0032127638 -389.56518 0 934200 -389.56518 -389.56518 4.0410637e-06 -1.6722299e-05 1.4029696e-05 1.4815794e-05 -389.56518 0 934300 -389.56518 -389.56518 4.5789538e-08 1.1400256e-07 -1.6849349e-07 1.9185954e-07 -389.56518 0 934356 -389.56518 -389.56518 2.2861126e-07 2.0692158e-07 2.6974131e-07 2.0917089e-07 -389.56518 0 Loop time of 0.519315 on 1 procs for 639 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 = -389.565067871 -389.56518487 -389.56518487 Force two-norm initial, final = 0.317873 5.86273e-10 Force max component initial, final = 0.285281 3.2018e-10 Final line search alpha, max atom move = 1 3.2018e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43674 | 0.43674 | 0.43674 | 0.0 | 84.10 Neigh | 0.010558 | 0.010558 | 0.010558 | 0.0 | 2.03 Comm | 0.016448 | 0.016448 | 0.016448 | 0.0 | 3.17 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.13 Other | | 0.05477 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934356 -389.53218 -389.53218 -32.929467 -208.35738 -34.561214 144.1302 -389.53218 0 934400 -389.53231 -389.53231 -7.4352785 -15.425107 2.7157465 -9.5964753 -389.53231 0 934500 -389.53232 -389.53232 -0.92312286 -1.6657556 -0.016063364 -1.0875496 -389.53232 0 934600 -389.53232 -389.53232 -0.46402572 -1.9268445 0.11645708 0.41831028 -389.53232 0 934700 -389.53232 -389.53232 -0.76262886 -0.43938803 -0.34111605 -1.5073825 -389.53232 0 934800 -389.53232 -389.53232 0.13640312 0.71021609 -0.67937326 0.37836652 -389.53232 0 934900 -389.53232 -389.53232 -0.12575785 0.058691916 -0.34047151 -0.095493966 -389.53232 0 935000 -389.53232 -389.53232 0.039778663 0.17130732 -0.084460614 0.032489283 -389.53232 0 935093 -389.53232 -389.53232 0.022877573 -0.019203872 0.060707613 0.027128979 -389.53232 0 Loop time of 0.625651 on 1 procs for 737 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.532180726 -389.532321383 -389.532321383 Force two-norm initial, final = 0.304084 8.24046e-05 Force max component initial, final = 0.247329 7.20624e-05 Final line search alpha, max atom move = 1 7.20624e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52748 | 0.52748 | 0.52748 | 0.0 | 84.31 Neigh | 0.010257 | 0.010257 | 0.010257 | 0.0 | 1.64 Comm | 0.019762 | 0.019762 | 0.019762 | 0.0 | 3.16 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.13 Other | | 0.06721 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935093 -389.50139 -389.50139 22.681603 -48.572652 -59.022367 175.63983 -389.50139 0 935100 -389.50149 -389.50149 -1.4664407 13.586151 5.1644865 -23.149959 -389.50149 0 935200 -389.50156 -389.50156 -0.22880395 0.14261258 -0.44641533 -0.3826091 -389.50156 0 935300 -389.50156 -389.50156 0.0017135173 -0.1165065 -0.025186829 0.14683388 -389.50156 0 935400 -389.50156 -389.50156 0.019301285 -0.040421368 0.0070468058 0.091278416 -389.50156 0 935500 -389.50156 -389.50156 0.016768268 0.029542145 0.0072914908 0.013471168 -389.50156 0 935600 -389.50156 -389.50156 0.058551276 0.063106145 0.045288274 0.067259407 -389.50156 0 935700 -389.50156 -389.50156 0.0014341155 -0.00042394309 0.0064551499 -0.0017288602 -389.50156 0 935728 -389.50156 -389.50156 0.001285268 0.0017596958 -0.0035967787 0.005692887 -389.50156 0 Loop time of 0.546552 on 1 procs for 635 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501393513 -389.501563556 -389.501563556 Force two-norm initial, final = 0.228708 1.20153e-05 Force max component initial, final = 0.208486 6.75628e-06 Final line search alpha, max atom move = 1 6.75628e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45649 | 0.45649 | 0.45649 | 0.0 | 83.52 Neigh | 0.013454 | 0.013454 | 0.013454 | 0.0 | 2.46 Comm | 0.017513 | 0.017513 | 0.017513 | 0.0 | 3.20 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.13 Other | | 0.05823 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935728 -389.47821 -389.47821 109.64648 195.64862 -47.070475 180.36129 -389.47821 0 935800 -389.47848 -389.47848 4.9881923 7.9673509 1.1950771 5.8021491 -389.47848 0 935900 -389.47848 -389.47848 0.023404344 0.060868532 -0.011771509 0.02111601 -389.47848 0 936000 -389.47848 -389.47848 0.012664325 0.0089816348 0.027564034 0.001447306 -389.47848 0 936100 -389.47848 -389.47848 0.013052836 0.014769302 0.016389123 0.008000083 -389.47848 0 936200 -389.47848 -389.47848 -0.00011813234 -0.00064759654 0.00012772418 0.00016547532 -389.47848 0 936287 -389.47848 -389.47848 2.2060617e-05 4.9793717e-05 1.4309818e-05 2.078317e-06 -389.47848 0 Loop time of 0.492609 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478208 -389.478482235 -389.478482235 Force two-norm initial, final = 0.32242 1.47612e-07 Force max component initial, final = 0.232245 5.91042e-08 Final line search alpha, max atom move = 1 5.91042e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40748 | 0.40748 | 0.40748 | 0.0 | 82.72 Neigh | 0.015778 | 0.015778 | 0.015778 | 0.0 | 3.20 Comm | 0.016238 | 0.016238 | 0.016238 | 0.0 | 3.30 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.13 Other | | 0.05237 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936287 -389.46337 -389.46337 14.082153 -2.0530762 -46.872 91.171535 -389.46337 0 936300 -389.4634 -389.4634 0.86343394 2.9680172 -0.29122809 -0.086487241 -389.4634 0 936400 -389.46342 -389.46342 0.12665947 0.20176711 0.24843227 -0.070220984 -389.46342 0 936500 -389.46342 -389.46342 0.078036319 0.21870442 0.1338208 -0.11841627 -389.46342 0 936600 -389.46342 -389.46342 -0.0010554466 -0.00092562394 -0.00081375697 -0.0014269588 -389.46342 0 936700 -389.46342 -389.46342 -7.5157413e-05 -7.8185135e-05 -9.0070238e-05 -5.7216866e-05 -389.46342 0 936800 -389.46342 -389.46342 1.7963002e-07 1.7510081e-07 1.8627434e-07 1.775149e-07 -389.46342 0 936803 -389.46342 -389.46342 -8.0517434e-07 -1.1916341e-06 6.9810471e-08 -1.2936994e-06 -389.46342 0 Loop time of 0.452039 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463366258 -389.463418729 -389.463418729 Force two-norm initial, final = 0.122293 2.10304e-09 Force max component initial, final = 0.108244 1.53581e-09 Final line search alpha, max atom move = 1 1.53581e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37941 | 0.37941 | 0.37941 | 0.0 | 83.93 Neigh | 0.008106 | 0.008106 | 0.008106 | 0.0 | 1.79 Comm | 0.014619 | 0.014619 | 0.014619 | 0.0 | 3.23 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.04 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.14 Other | | 0.04907 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936803 -389.44768 -389.44768 48.374373 29.177314 -6.8190206 122.76482 -389.44768 0 936900 -389.44778 -389.44778 -5.4743654 -11.743338 -1.4670364 -3.212722 -389.44778 0 937000 -389.44778 -389.44778 -0.018943926 0.16358817 -0.16028406 -0.060135895 -389.44778 0 937100 -389.44778 -389.44778 0.03439571 0.049271976 0.039841647 0.014073507 -389.44778 0 937200 -389.44778 -389.44778 0.083656086 0.092813377 0.063747276 0.094407606 -389.44778 0 937300 -389.44778 -389.44778 4.4344107e-05 2.0369419e-05 -7.499098e-06 0.000120162 -389.44778 0 937315 -389.44778 -389.44778 -0.00041733278 -0.00041774166 -0.00030563801 -0.00052861868 -389.44778 0 Loop time of 0.433443 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447684835 -389.447779362 -389.447779362 Force two-norm initial, final = 0.151096 9.30962e-07 Force max component initial, final = 0.145758 6.27586e-07 Final line search alpha, max atom move = 1 6.27586e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35472 | 0.35472 | 0.35472 | 0.0 | 81.84 Neigh | 0.017874 | 0.017874 | 0.017874 | 0.0 | 4.12 Comm | 0.014504 | 0.014504 | 0.014504 | 0.0 | 3.35 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.14 Other | | 0.04565 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937315 -389.43497 -389.43497 -40.611921 -193.26739 3.5849524 67.84668 -389.43497 0 937400 -389.43503 -389.43503 1.7014651 2.3954176 2.9628225 -0.25384478 -389.43503 0 937500 -389.43503 -389.43503 -1.2990379 -2.5516267 -0.95760868 -0.38787836 -389.43503 0 937600 -389.43504 -389.43504 -0.7749788 -1.6779164 -0.63822785 -0.0087921494 -389.43504 0 937700 -389.43504 -389.43504 0.53470018 0.52683353 0.51170037 0.56556664 -389.43504 0 937800 -389.43504 -389.43504 0.00029047366 0.043858619 -0.012388341 -0.030598857 -389.43504 0 937900 -389.43504 -389.43504 -0.0045561224 -0.0011997038 -0.010557606 -0.0019110579 -389.43504 0 938000 -389.43504 -389.43504 -0.00097185829 -0.000731296 -0.0012561346 -0.00092814427 -389.43504 0 938100 -389.43504 -389.43504 2.5813505e-05 2.6817028e-05 2.6130281e-05 2.4493206e-05 -389.43504 0 938200 -389.43504 -389.43504 -3.2368661e-08 -2.5301047e-08 -2.3536908e-08 -4.8268029e-08 -389.43504 0 938248 -389.43504 -389.43504 8.0972995e-10 7.4712723e-10 9.9462294e-10 6.8743969e-10 -389.43504 0 Loop time of 0.797485 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434973768 -389.435035768 -389.435035768 Force two-norm initial, final = 0.243433 2.90649e-12 Force max component initial, final = 0.229483 1.18091e-12 Final line search alpha, max atom move = 1 1.18091e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67786 | 0.67786 | 0.67786 | 0.0 | 85.00 Neigh | 0.0060127 | 0.0060127 | 0.0060127 | 0.0 | 0.75 Comm | 0.02523 | 0.02523 | 0.02523 | 0.0 | 3.16 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.14 Other | | 0.08711 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938248 -389.43297 -389.43297 0.062836135 -96.30876 31.663334 64.833935 -389.43297 0 938300 -389.433 -389.433 0.28023797 -0.3987225 2.6689736 -1.4295371 -389.433 0 938400 -389.43301 -389.43301 1.9365992 2.3939564 2.2102924 1.2055489 -389.43301 0 938500 -389.43301 -389.43301 0.002955742 -0.042055866 0.080323559 -0.029400468 -389.43301 0 938600 -389.43301 -389.43301 0.010636149 0.10090204 -0.064858989 -0.0041346005 -389.43301 0 938700 -389.43301 -389.43301 0.0040013415 -0.0053734881 0.0051845711 0.012192941 -389.43301 0 938800 -389.43301 -389.43301 -0.00019794774 -0.00024303383 -0.0001944145 -0.00015639488 -389.43301 0 938900 -389.43301 -389.43301 7.0328245e-08 1.2891944e-07 5.742633e-06 -5.6605677e-06 -389.43301 0 939000 -389.43301 -389.43301 -4.4328944e-08 -1.4727363e-07 8.9152568e-09 5.3715419e-09 -389.43301 0 939100 -389.43301 -389.43301 2.5127456e-08 2.3406961e-08 2.866655e-08 2.3308858e-08 -389.43301 0 939200 -389.43301 -389.43301 1.023284e-09 -1.9885348e-08 1.1722454e-08 1.1232746e-08 -389.43301 0 939253 -389.43301 -389.43301 2.3464791e-09 4.5536136e-10 1.5940146e-09 4.9900614e-09 -389.43301 0 Loop time of 0.818335 on 1 procs for 1005 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432965349 -389.433005325 -389.433005325 Force two-norm initial, final = 0.143111 6.5826e-12 Force max component initial, final = 0.114353 5.92442e-12 Final line search alpha, max atom move = 1 5.92442e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70067 | 0.70067 | 0.70067 | 0.0 | 85.62 Neigh | 0.0023992 | 0.0023992 | 0.0023992 | 0.0 | 0.29 Comm | 0.025324 | 0.025324 | 0.025324 | 0.0 | 3.09 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.14 Other | | 0.08862 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939253 -389.43693 -389.43693 93.000014 104.4402 47.632844 126.927 -389.43693 0 939300 -389.43705 -389.43705 9.7560504 15.66416 6.919483 6.6845083 -389.43705 0 939400 -389.43708 -389.43708 -2.1564859 0.1409515 -3.7930169 -2.8173922 -389.43708 0 939500 -389.43708 -389.43708 -0.28128855 -0.33461297 -0.22959027 -0.2796624 -389.43708 0 939600 -389.43708 -389.43708 -0.0034402749 0.0074593685 -0.071737314 0.05395712 -389.43708 0 939660 -389.43708 -389.43708 0.040362781 0.041205659 0.036168492 0.043714191 -389.43708 0 Loop time of 0.353127 on 1 procs for 407 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436930489 -389.437084734 -389.437084734 Force two-norm initial, final = 0.204225 8.33221e-05 Force max component initial, final = 0.150711 5.1906e-05 Final line search alpha, max atom move = 1 5.1906e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28724 | 0.28724 | 0.28724 | 0.0 | 81.34 Neigh | 0.016862 | 0.016862 | 0.016862 | 0.0 | 4.78 Comm | 0.01165 | 0.01165 | 0.01165 | 0.0 | 3.30 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.13 Other | | 0.03684 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939660 -389.44347 -389.44347 152.17986 219.00635 28.202308 209.33093 -389.44347 0 939700 -389.44387 -389.44387 -17.796321 -16.88145 -19.851666 -16.655847 -389.44387 0 939800 -389.44398 -389.44398 -1.365237 -3.4125394 1.5866719 -2.2698435 -389.44398 0 939900 -389.44398 -389.44398 0.28095465 0.22020408 0.40339123 0.21926864 -389.44398 0 940000 -389.44398 -389.44398 0.0065212557 0.0082894243 0.0023656812 0.0089086616 -389.44398 0 940100 -389.44398 -389.44398 -0.0013434403 -0.0013453325 -0.0014536961 -0.0012312923 -389.44398 0 940200 -389.44398 -389.44398 0.00012482229 0.00011728776 0.00011224477 0.00014493434 -389.44398 0 940300 -389.44398 -389.44398 -2.1737065e-07 -2.6234738e-07 -6.6714897e-09 -3.8309307e-07 -389.44398 0 940400 -389.44398 -389.44398 7.7020647e-08 7.5361587e-08 1.4153433e-07 1.4166022e-08 -389.44398 0 940422 -389.44398 -389.44398 -1.914928e-08 4.2424658e-08 3.2677243e-08 -1.3254974e-07 -389.44398 0 Loop time of 0.671102 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443470242 -389.44398017 -389.44398017 Force two-norm initial, final = 0.363018 2.0129e-10 Force max component initial, final = 0.260088 1.57412e-10 Final line search alpha, max atom move = 1 1.57412e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56137 | 0.56137 | 0.56137 | 0.0 | 83.65 Neigh | 0.013978 | 0.013978 | 0.013978 | 0.0 | 2.08 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 3.22 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.13 Other | | 0.07308 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940422 -389.45264 -389.45264 148.22131 189.26814 1.1144965 254.28129 -389.45264 0 940500 -389.45331 -389.45331 -3.9935165 -5.3418768 2.9263452 -9.565018 -389.45331 0 940600 -389.45333 -389.45333 -0.19274553 -0.23704072 -0.071070505 -0.27012537 -389.45333 0 940700 -389.45333 -389.45333 -0.2596716 -0.16149949 -0.37025401 -0.24726129 -389.45333 0 940800 -389.45333 -389.45333 -0.12521727 0.037394559 -1.0917754 0.678729 -389.45333 0 940900 -389.45333 -389.45333 0.035701157 -0.003152973 0.012541647 0.097714798 -389.45333 0 941000 -389.45333 -389.45333 0.0031968459 -0.0030425341 0.017437005 -0.0048039332 -389.45333 0 941100 -389.45333 -389.45333 0.0069745872 0.013855913 0.008315806 -0.0012479575 -389.45333 0 941161 -389.45333 -389.45333 0.002061961 0.00452999 0.0021551532 -0.00049926036 -389.45333 0 Loop time of 0.64577 on 1 procs for 739 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452638392 -389.453333615 -389.453333615 Force two-norm initial, final = 0.378152 6.30599e-06 Force max component initial, final = 0.302073 5.38248e-06 Final line search alpha, max atom move = 1 5.38248e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53035 | 0.53035 | 0.53035 | 0.0 | 82.13 Neigh | 0.024618 | 0.024618 | 0.024618 | 0.0 | 3.81 Comm | 0.021141 | 0.021141 | 0.021141 | 0.0 | 3.27 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.13 Other | | 0.06867 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941161 -389.46238 -389.46238 154.66055 117.8853 8.7077141 337.38865 -389.46238 0 941200 -389.46319 -389.46319 -45.571809 -27.257129 -82.237208 -27.221091 -389.46319 0 941300 -389.46334 -389.46334 1.5542878 1.675952 1.4306452 1.5562664 -389.46334 0 941400 -389.46334 -389.46334 0.38934538 0.25729807 0.34951944 0.56121862 -389.46334 0 941500 -389.46334 -389.46334 0.36731285 -0.017809707 0.2939249 0.82582334 -389.46334 0 941600 -389.46334 -389.46334 0.00081501203 0.006376784 0.0020473221 -0.0059790699 -389.46334 0 941700 -389.46334 -389.46334 -0.0021820812 -0.011779295 -0.0080755175 0.013308569 -389.46334 0 941800 -389.46334 -389.46334 -7.5856832e-05 -0.00019972383 -5.1739441e-05 2.3892777e-05 -389.46334 0 941900 -389.46334 -389.46334 5.7349237e-06 5.6870206e-06 5.8212088e-06 5.6965417e-06 -389.46334 0 942000 -389.46334 -389.46334 -5.3840635e-08 1.7883222e-08 -1.6029393e-07 -1.9111196e-08 -389.46334 0 942035 -389.46334 -389.46334 3.5919362e-09 -1.2996227e-08 1.4566551e-08 9.2054855e-09 -389.46334 0 Loop time of 0.732007 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 = -389.462376107 -389.46334043 -389.46334043 Force two-norm initial, final = 0.426693 2.66037e-11 Force max component initial, final = 0.400926 1.73194e-11 Final line search alpha, max atom move = 1 1.73194e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60707 | 0.60707 | 0.60707 | 0.0 | 82.93 Neigh | 0.020818 | 0.020818 | 0.020818 | 0.0 | 2.84 Comm | 0.024212 | 0.024212 | 0.024212 | 0.0 | 3.31 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.14 Other | | 0.07869 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942035 -389.47096 -389.47096 198.04093 90.927132 38.10134 465.09431 -389.47096 0 942100 -389.47232 -389.47232 -1.7866576 -2.8540515 -3.9220321 1.4161107 -389.47232 0 942200 -389.47239 -389.47239 0.9871435 1.1125633 0.90606359 0.94280363 -389.47239 0 942300 -389.47239 -389.47239 0.52541838 0.98974187 -0.54238335 1.1288966 -389.47239 0 942400 -389.47239 -389.47239 0.045749025 0.047644346 0.046378428 0.043224301 -389.47239 0 942500 -389.47239 -389.47239 -0.017386214 -0.00050073569 -0.019830213 -0.031827693 -389.47239 0 942600 -389.47239 -389.47239 0.0015859546 0.0015670232 0.0014647953 0.0017260454 -389.47239 0 942695 -389.47239 -389.47239 8.0106088e-05 9.255994e-05 5.3747303e-05 9.4011021e-05 -389.47239 0 Loop time of 0.555132 on 1 procs for 660 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 = -389.470958692 -389.47239483 -389.47239483 Force two-norm initial, final = 0.567758 1.6981e-07 Force max component initial, final = 0.552879 1.11731e-07 Final line search alpha, max atom move = 1 1.11731e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45169 | 0.45169 | 0.45169 | 0.0 | 81.37 Neigh | 0.025 | 0.025 | 0.025 | 0.0 | 4.50 Comm | 0.018844 | 0.018844 | 0.018844 | 0.0 | 3.39 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.13 Other | | 0.05877 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942695 -389.47067 -389.47067 -18.113406 -41.202772 29.770685 -42.908132 -389.47067 0 942700 -389.47068 -389.47068 -3.2577965 -5.994575 3.9476361 -7.7264507 -389.47068 0 942800 -389.47068 -389.47068 1.2575444 0.92631118 2.1704401 0.67588192 -389.47068 0 942900 -389.47068 -389.47068 0.23074673 0.16843462 0.11948435 0.40432122 -389.47068 0 943000 -389.47068 -389.47068 0.25787459 0.21796728 0.1779712 0.37768529 -389.47068 0 943100 -389.47068 -389.47068 0.034082527 0.040456829 0.027952072 0.033838679 -389.47068 0 943125 -389.47068 -389.47068 -0.0021767805 -0.0097351478 0.0074296687 -0.0042248625 -389.47068 0 Loop time of 0.366667 on 1 procs for 430 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 = -389.470672402 -389.470684075 -389.470684075 Force two-norm initial, final = 0.0792473 1.68895e-05 Force max component initial, final = 0.0510239 1.15767e-05 Final line search alpha, max atom move = 1 1.15767e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30964 | 0.30964 | 0.30964 | 0.0 | 84.45 Neigh | 0.0028377 | 0.0028377 | 0.0028377 | 0.0 | 0.77 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 3.31 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.13 Other | | 0.04144 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 943125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943125 -389.45355 -389.45355 -178.46519 -134.89847 14.31653 -414.81362 -389.45355 0 943200 -389.4546 -389.4546 -2.0191872 -10.773763 3.1542805 1.5619208 -389.4546 0 943300 -389.45468 -389.45468 -1.0803416 -2.2076414 -0.38013361 -0.65324984 -389.45468 0 943400 -389.45468 -389.45468 0.19473752 0.18826338 0.24148398 0.1544652 -389.45468 0 943500 -389.45468 -389.45468 0.15936735 0.15289908 0.13488924 0.19031374 -389.45468 0 943600 -389.45468 -389.45468 0.017706992 0.017612116 0.01994452 0.01556434 -389.45468 0 943700 -389.45468 -389.45468 0.0036639483 0.0030150917 0.005363393 0.0026133602 -389.45468 0 943800 -389.45468 -389.45468 0.00019948286 0.00032230412 0.00030201589 -2.5871418e-05 -389.45468 0 943808 -389.45468 -389.45468 -0.00011451656 -0.00041914146 -0.00051849915 0.00059409093 -389.45468 0 Loop time of 0.588491 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453552338 -389.454684355 -389.454684355 Force two-norm initial, final = 0.521041 1.09367e-06 Force max component initial, final = 0.493259 7.0661e-07 Final line search alpha, max atom move = 1 7.0661e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47516 | 0.47516 | 0.47516 | 0.0 | 80.74 Neigh | 0.030646 | 0.030646 | 0.030646 | 0.0 | 5.21 Comm | 0.020026 | 0.020026 | 0.020026 | 0.0 | 3.40 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.13 Other | | 0.06172 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943808 -389.42115 -389.42115 -121.69277 -134.39755 22.038982 -252.71973 -389.42115 0 943900 -389.42156 -389.42156 -4.2478945 -15.819547 7.8025993 -4.7267355 -389.42156 0 944000 -389.4216 -389.4216 -0.1146432 -0.47920596 2.3010129 -2.1657365 -389.4216 0 944100 -389.4216 -389.4216 0.21115302 1.4359345 0.83434666 -1.6368221 -389.4216 0 944200 -389.4216 -389.4216 3.4576713e-05 0.0010374292 0.00023409252 -0.0011677916 -389.4216 0 944300 -389.4216 -389.4216 -0.00094711713 -0.001470182 -0.00088831301 -0.00048285637 -389.4216 0 944382 -389.4216 -389.4216 2.4744547e-08 2.6987729e-06 -3.6800907e-06 1.0555515e-06 -389.4216 0 Loop time of 0.494909 on 1 procs for 574 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421153307 -389.421599921 -389.421599921 Force two-norm initial, final = 0.343271 5.6857e-09 Force max component initial, final = 0.300403 4.3728e-09 Final line search alpha, max atom move = 1 4.3728e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39078 | 0.39078 | 0.39078 | 0.0 | 78.96 Neigh | 0.035699 | 0.035699 | 0.035699 | 0.0 | 7.21 Comm | 0.017368 | 0.017368 | 0.017368 | 0.0 | 3.51 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.12 Other | | 0.05035 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944382 -389.36355 -389.36355 -11.516836 -101.59036 18.637462 48.40239 -389.36355 0 944400 -389.36418 -389.36418 4.8925671 4.4500783 11.06474 -0.8371167 -389.36418 0 944500 -389.3642 -389.3642 0.60737917 0.67566767 0.60841625 0.53805358 -389.3642 0 944600 -389.3642 -389.3642 -0.0016883691 -0.00051605971 -0.0051821218 0.00063307414 -389.3642 0 944700 -389.3642 -389.3642 -0.0016587386 -0.0012018283 -0.0018076684 -0.0019667191 -389.3642 0 944800 -389.3642 -389.3642 -4.8212065e-05 -5.4131876e-05 -5.8266199e-05 -3.2238119e-05 -389.3642 0 944900 -389.3642 -389.3642 -8.4485481e-08 -2.1262862e-07 -1.8772022e-07 1.468924e-07 -389.3642 0 944986 -389.3642 -389.3642 -3.995867e-09 2.130903e-09 -8.6426748e-09 -5.4758291e-09 -389.3642 0 Loop time of 0.489076 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363553264 -389.364196261 -389.364196261 Force two-norm initial, final = 0.166694 1.54166e-11 Force max component initial, final = 0.12073 1.02701e-11 Final line search alpha, max atom move = 1 1.02701e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41079 | 0.41079 | 0.41079 | 0.0 | 83.99 Neigh | 0.0093231 | 0.0093231 | 0.0093231 | 0.0 | 1.91 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 3.23 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.13 Other | | 0.05242 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944986 -389.27927 -389.27927 112.61245 -19.794035 15.371629 342.25974 -389.27927 0 945000 -389.28157 -389.28157 -40.05422 -11.744971 -40.405299 -68.012391 -389.28157 0 945100 -389.2818 -389.2818 0.29310729 5.0183135 -4.3664473 0.22745564 -389.2818 0 945200 -389.2818 -389.2818 -0.11143255 -0.066437867 0.26347979 -0.53133956 -389.2818 0 945300 -389.2818 -389.2818 0.01670236 0.20328708 0.022254379 -0.17543438 -389.2818 0 945400 -389.2818 -389.2818 0.17346054 0.19810413 0.14523627 0.17704122 -389.2818 0 945500 -389.2818 -389.2818 -0.0029013716 0.00014620961 -0.0025116829 -0.0063386416 -389.2818 0 945600 -389.2818 -389.2818 -0.0059888056 -0.0064102939 -0.018658139 0.0071020156 -389.2818 0 945700 -389.2818 -389.2818 0.0020611889 0.014729937 0.018326968 -0.026873339 -389.2818 0 945800 -389.2818 -389.2818 -4.8463812e-05 -8.1613289e-05 -1.33312e-05 -5.0446947e-05 -389.2818 0 945900 -389.2818 -389.2818 5.6511999e-08 7.0139041e-08 6.5206241e-08 3.4190716e-08 -389.2818 0 945929 -389.2818 -389.2818 7.2962843e-09 5.2441105e-09 4.4664483e-09 1.2178294e-08 -389.2818 0 Loop time of 0.809276 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279268267 -389.281801485 -389.281801485 Force two-norm initial, final = 0.448998 2.29913e-11 Force max component initial, final = 0.406752 1.44712e-11 Final line search alpha, max atom move = 1 1.44712e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66718 | 0.66718 | 0.66718 | 0.0 | 82.44 Neigh | 0.027399 | 0.027399 | 0.027399 | 0.0 | 3.39 Comm | 0.026716 | 0.026716 | 0.026716 | 0.0 | 3.30 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.03 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.14 Other | | 0.08665 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945929 -389.17494 -389.17494 216.80406 75.033219 28.628964 546.74999 -389.17494 0 946000 -389.17963 -389.17963 -24.510024 -27.980641 -6.0356172 -39.513814 -389.17963 0 946100 -389.17968 -389.17968 0.1478254 0.34778602 -0.09263243 0.18832263 -389.17968 0 946200 -389.17968 -389.17968 0.14663502 0.056868354 0.28353559 0.099501121 -389.17968 0 946300 -389.17968 -389.17968 0.10961396 0.10833539 0.11040545 0.11010103 -389.17968 0 946400 -389.17968 -389.17968 0.00038782277 -0.0009917206 0.00012057505 0.0020346139 -389.17968 0 946500 -389.17968 -389.17968 -0.00018593363 -0.00042430428 -0.00050779119 0.00037429457 -389.17968 0 946600 -389.17968 -389.17968 -0.00020016472 -0.00021850502 -0.00025868256 -0.00012330658 -389.17968 0 946700 -389.17968 -389.17968 2.2067034e-05 2.2252795e-05 2.2774793e-05 2.1173514e-05 -389.17968 0 946800 -389.17968 -389.17968 -1.8682732e-08 -1.9099784e-08 -1.8190198e-08 -1.8758214e-08 -389.17968 0 946824 -389.17968 -389.17968 -1.6101699e-09 -2.3183309e-09 -1.8804325e-09 -6.3174629e-10 -389.17968 0 Loop time of 0.741383 on 1 procs for 895 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174936854 -389.17967642 -389.17967642 Force two-norm initial, final = 0.704882 2.03103e-11 Force max component initial, final = 0.649872 6.61058e-12 Final line search alpha, max atom move = 1 6.61058e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61872 | 0.61872 | 0.61872 | 0.0 | 83.46 Neigh | 0.01816 | 0.01816 | 0.01816 | 0.0 | 2.45 Comm | 0.024162 | 0.024162 | 0.024162 | 0.0 | 3.26 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.13 Other | | 0.07917 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946824 -389.06058 -389.06058 353.4605 228.0791 92.296471 740.00592 -389.06058 0 946900 -389.06783 -389.06783 10.536112 2.6919854 16.102555 12.813795 -389.06783 0 947000 -389.06793 -389.06793 2.5578623 3.9488736 2.0488087 1.6759046 -389.06793 0 947100 -389.06793 -389.06793 -0.56996725 0.33166214 -0.24696514 -1.7945987 -389.06793 0 947200 -389.06793 -389.06793 0.19482528 0.29331212 0.010869323 0.28029441 -389.06793 0 947300 -389.06793 -389.06793 0.027550422 0.0567531 0.022501063 0.0033971048 -389.06793 0 947400 -389.06793 -389.06793 0.033446634 0.051627203 0.027199363 0.021513335 -389.06793 0 947500 -389.06793 -389.06793 0.017511058 0.0046083699 0.036712257 0.011212547 -389.06793 0 947512 -389.06793 -389.06793 0.010042157 0.012222804 0.0065075614 0.011396105 -389.06793 0 Loop time of 0.567588 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060582051 -389.067933532 -389.067933532 Force two-norm initial, final = 0.978614 2.61385e-05 Force max component initial, final = 0.87983 1.45399e-05 Final line search alpha, max atom move = 1 1.45399e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46232 | 0.46232 | 0.46232 | 0.0 | 81.45 Neigh | 0.025009 | 0.025009 | 0.025009 | 0.0 | 4.41 Comm | 0.019196 | 0.019196 | 0.019196 | 0.0 | 3.38 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.13 Other | | 0.06021 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947512 -388.94801 -388.94801 485.26391 397.79945 170.22488 887.7674 -388.94801 0 947600 -388.9578 -388.9578 9.2607977 15.47865 8.6065048 3.6972385 -388.9578 0 947700 -388.95785 -388.95785 0.9230426 0.45493709 -1.2257996 3.5399903 -388.95785 0 947800 -388.95785 -388.95785 0.93320512 0.60557712 0.8923409 1.3016974 -388.95785 0 947900 -388.95785 -388.95785 0.62954727 0.95853603 0.81813134 0.11197444 -388.95785 0 948000 -388.95785 -388.95785 -0.00088099773 -0.0041995519 -0.0098533626 0.011409921 -388.95785 0 948037 -388.95785 -388.95785 9.0166374e-05 0.00018552076 0.0003252961 -0.00024031775 -388.95785 0 Loop time of 0.463333 on 1 procs for 525 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.948005065 -388.957854251 -388.957854251 Force two-norm initial, final = 1.22627 2.00176e-06 Force max component initial, final = 1.05601 4.59195e-07 Final line search alpha, max atom move = 1 4.59195e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36679 | 0.36679 | 0.36679 | 0.0 | 79.16 Neigh | 0.03133 | 0.03133 | 0.03133 | 0.0 | 6.76 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 3.48 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.12 Other | | 0.0484 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948037 -388.84223 -388.84223 367.42919 203.09741 64.679108 834.51105 -388.84223 0 948100 -388.8509 -388.8509 -30.172918 11.627031 -62.144768 -40.001018 -388.8509 0 948200 -388.85112 -388.85112 -0.36124565 -0.24829511 -0.61193709 -0.22350476 -388.85112 0 948300 -388.85113 -388.85113 0.065935045 -0.79279388 0.63127499 0.35932402 -388.85113 0 948400 -388.85113 -388.85113 0.0038661143 0.011426694 0.018101556 -0.017929907 -388.85113 0 948500 -388.85113 -388.85113 -0.0063532691 -0.036236278 -0.0063533884 0.023529859 -388.85113 0 948600 -388.85113 -388.85113 -0.010361606 -0.0087538419 0.013105761 -0.035436737 -388.85113 0 948700 -388.85113 -388.85113 -0.0090140956 -0.018180269 -0.0075037688 -0.0013582485 -388.85113 0 948800 -388.85113 -388.85113 -0.00029166583 -0.0001866477 0.00025072711 -0.00093907689 -388.85113 0 948900 -388.85113 -388.85113 9.8475746e-07 1.0142329e-06 1.0378117e-06 9.0222782e-07 -388.85113 0 949000 -388.85113 -388.85113 -8.9112871e-11 5.4305288e-09 -5.0465644e-09 -6.5130304e-10 -388.85113 0 949088 -388.85113 -388.85113 -1.5028136e-09 -2.1405588e-09 -1.4949218e-09 -8.7296024e-10 -388.85113 0 Loop time of 0.886905 on 1 procs for 1051 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.842227822 -388.851126108 -388.851126108 Force two-norm initial, final = 1.07498 3.6993e-12 Force max component initial, final = 0.993326 2.54959e-12 Final line search alpha, max atom move = 1 2.54959e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73347 | 0.73347 | 0.73347 | 0.0 | 82.70 Neigh | 0.026122 | 0.026122 | 0.026122 | 0.0 | 2.95 Comm | 0.029829 | 0.029829 | 0.029829 | 0.0 | 3.36 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.13 Other | | 0.0961 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949088 -388.73974 -388.73974 427.39609 303.03433 99.121759 880.03217 -388.73974 0 949100 -388.74827 -388.74827 -95.867779 -76.069039 -88.774526 -122.75977 -388.74827 0 949200 -388.75043 -388.75043 -2.4138839 -3.2038636 -2.8758675 -1.1619206 -388.75043 0 949300 -388.75059 -388.75059 0.67699887 0.078252587 0.48213439 1.4706096 -388.75059 0 949400 -388.75059 -388.75059 0.8463298 0.27072821 0.60961872 1.6586425 -388.75059 0 949500 -388.75059 -388.75059 -0.00061621852 -0.060803479 -0.012885991 0.071840814 -388.75059 0 949600 -388.75059 -388.75059 0.090200587 0.082192127 0.089564214 0.09884542 -388.75059 0 949700 -388.75059 -388.75059 0.0080310282 0.014160281 0.012231175 -0.0022983719 -388.75059 0 949800 -388.75059 -388.75059 -0.15571773 -0.15512704 -0.17511295 -0.13691319 -388.75059 0 949827 -388.75059 -388.75059 0.064150366 0.058898361 0.087758022 0.045794717 -388.75059 0 Loop time of 0.637549 on 1 procs for 739 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739741258 -388.75059113 -388.75059113 Force two-norm initial, final = 1.16225 0.00013765 Force max component initial, final = 1.04808 0.000104599 Final line search alpha, max atom move = 1 0.000104599 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49637 | 0.49637 | 0.49637 | 0.0 | 77.86 Neigh | 0.052539 | 0.052539 | 0.052539 | 0.0 | 8.24 Comm | 0.022711 | 0.022711 | 0.022711 | 0.0 | 3.56 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.12 Other | | 0.06499 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949827 -388.75486 -388.75486 7.0953278 14.73944 15.764705 -9.2181621 -388.75486 0 949900 -388.75486 -388.75486 -0.0033196879 -0.012712203 -0.0036009833 0.0063541223 -388.75486 0 950000 -388.75486 -388.75486 -0.0038553041 -0.00066625959 0.00028642328 -0.011186076 -388.75486 0 950100 -388.75486 -388.75486 -0.0050208615 -0.0066183287 -0.0051746017 -0.0032696541 -388.75486 0 950200 -388.75486 -388.75486 -0.0010724727 -0.0010105053 -0.0010427189 -0.001164194 -388.75486 0 950300 -388.75486 -388.75486 -1.0957319e-05 -7.2821945e-06 -1.5662381e-05 -9.9273799e-06 -388.75486 0 950400 -388.75486 -388.75486 -6.3129979e-09 -4.7433931e-08 4.88491e-08 -2.0354162e-08 -388.75486 0 950474 -388.75486 -388.75486 4.4558077e-09 4.0983567e-09 3.1106617e-09 6.1584047e-09 -388.75486 0 Loop time of 0.525534 on 1 procs for 647 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.754855997 -388.754861848 -388.754861848 Force two-norm initial, final = 0.0290087 1.66028e-11 Force max component initial, final = 0.0187889 7.33999e-12 Final line search alpha, max atom move = 1 7.33999e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44631 | 0.44631 | 0.44631 | 0.0 | 84.92 Neigh | 0.0030994 | 0.0030994 | 0.0030994 | 0.0 | 0.59 Comm | 0.016951 | 0.016951 | 0.016951 | 0.0 | 3.23 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.15 Other | | 0.05826 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 950474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950474 -388.65989 -388.65989 484.53312 412.47959 172.18605 868.93373 -388.65989 0 950500 -388.67148 -388.67148 -57.112922 -112.7687 -23.035192 -35.534872 -388.67148 0 950600 -388.674 -388.674 -4.3153523 -17.787002 -4.0637662 8.9047109 -388.674 0 950700 -388.67406 -388.67406 0.029395099 -0.18715969 0.42699189 -0.1516469 -388.67406 0 950800 -388.67406 -388.67406 0.14709392 0.26211053 0.060708654 0.11846258 -388.67406 0 950900 -388.67406 -388.67406 0.00029911853 -0.10678324 0.11917171 -0.011491113 -388.67406 0 951000 -388.67406 -388.67406 -0.044438091 -0.051007669 -0.049186625 -0.033119978 -388.67406 0 951100 -388.67406 -388.67406 -0.075276345 -0.058268109 -0.10127171 -0.066289214 -388.67406 0 951200 -388.67406 -388.67406 0.0015899688 -0.021613587 -0.071333267 0.09771676 -388.67406 0 951300 -388.67406 -388.67406 0.0012418501 -0.00012968884 0.0019843954 0.0018708437 -388.67406 0 951400 -388.67406 -388.67406 4.3241747e-06 -0.00012564564 7.1097188e-05 6.7520981e-05 -388.67406 0 951500 -388.67406 -388.67406 -4.7877574e-06 -1.8216048e-05 1.4766354e-06 2.3761409e-06 -388.67406 0 951600 -388.67406 -388.67406 4.7102317e-08 2.3419664e-07 -1.7086884e-07 7.7979152e-08 -388.67406 0 951686 -388.67406 -388.67406 1.7230134e-08 2.4910575e-08 2.4532534e-08 2.2472921e-09 -388.67406 0 Loop time of 1.02898 on 1 procs for 1212 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.659891166 -388.674062213 -388.674062213 Force two-norm initial, final = 1.20743 4.26252e-11 Force max component initial, final = 1.03563 2.97251e-11 Final line search alpha, max atom move = 1 2.97251e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83246 | 0.83246 | 0.83246 | 0.0 | 80.90 Neigh | 0.052598 | 0.052598 | 0.052598 | 0.0 | 5.11 Comm | 0.034931 | 0.034931 | 0.034931 | 0.0 | 3.39 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.03 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.13 Other | | 0.1074 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951686 -388.60794 -388.60794 428.45284 417.76918 218.80168 648.78765 -388.60794 0 951700 -388.61729 -388.61729 -567.7836 -556.13462 -510.04803 -637.16813 -388.61729 0 951800 -388.62611 -388.62611 -9.7051634 -14.705314 -1.7797165 -12.63046 -388.62611 0 951900 -388.6275 -388.6275 -4.2952885 -8.2855289 -0.59754142 -4.0027952 -388.6275 0 952000 -388.62754 -388.62754 -17.818236 -1.5467001 -17.474396 -34.433611 -388.62754 0 952100 -388.62756 -388.62756 -0.61140794 -0.77945916 -1.9543807 0.89961607 -388.62756 0 952200 -388.62756 -388.62756 -0.39359693 0.53114159 -1.0921152 -0.61981721 -388.62756 0 952300 -388.62756 -388.62756 -0.17150769 -0.22894744 1.2835995 -1.5691751 -388.62756 0 952400 -388.62756 -388.62756 -0.059914815 0.0030400808 -0.1816248 -0.0011597228 -388.62756 0 952500 -388.62756 -388.62756 0.16295671 -0.26555489 0.010493953 0.74393106 -388.62756 0 952600 -388.62756 -388.62756 0.0047424166 0.00091046552 0.0025851301 0.010731654 -388.62756 0 952648 -388.62756 -388.62756 0.02410918 -0.00098624165 0.081761048 -0.0084472677 -388.62756 0 Loop time of 0.847206 on 1 procs for 962 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607943607 -388.627563347 -388.627563347 Force two-norm initial, final = 0.990228 0.000102533 Force max component initial, final = 0.774161 9.77867e-05 Final line search alpha, max atom move = 1 9.77867e-05 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65045 | 0.65045 | 0.65045 | 0.0 | 76.78 Neigh | 0.080664 | 0.080664 | 0.080664 | 0.0 | 9.52 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 3.59 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.13 Other | | 0.08439 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 206 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952648 -388.60034 -388.60034 364.57589 393.6676 142.27333 557.78674 -388.60034 0 952700 -388.61392 -388.61392 172.85053 188.91961 288.85901 40.772975 -388.61392 0 952800 -388.61529 -388.61529 1.429447 -3.6547764 3.5030853 4.440032 -388.61529 0 952900 -388.61534 -388.61534 -0.29873667 -0.26772519 0.51811377 -1.1465986 -388.61534 0 953000 -388.61534 -388.61534 0.03973376 -0.1063305 -0.2878751 0.51340688 -388.61534 0 953100 -388.61534 -388.61534 -0.26343945 -0.22803659 -0.029359692 -0.53292206 -388.61534 0 953200 -388.61534 -388.61534 -0.031746752 -0.034872869 -0.11414256 0.053775172 -388.61534 0 953300 -388.61534 -388.61534 -0.03166725 -0.029252711 -0.01701275 -0.04873629 -388.61534 0 953400 -388.61534 -388.61534 -0.00022540838 -0.00037505752 0.0002213089 -0.00052247651 -388.61534 0 953500 -388.61534 -388.61534 -0.0050461568 -0.005746447 -0.005240692 -0.0041513313 -388.61534 0 953506 -388.61534 -388.61534 -0.002500362 -0.0020866684 -0.0028316567 -0.002582761 -388.61534 0 Loop time of 0.723779 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60034403 -388.615343083 -388.615343083 Force two-norm initial, final = 0.857098 5.38356e-06 Force max component initial, final = 0.667028 3.3931e-06 Final line search alpha, max atom move = 1 3.3931e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57776 | 0.57776 | 0.57776 | 0.0 | 79.83 Neigh | 0.044805 | 0.044805 | 0.044805 | 0.0 | 6.19 Comm | 0.024913 | 0.024913 | 0.024913 | 0.0 | 3.44 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.13 Other | | 0.0752 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953506 -388.6216 -388.6216 471.62973 549.84191 118.19524 746.85204 -388.6216 0 953600 -388.63648 -388.63648 -14.067227 13.404906 -44.586045 -11.020543 -388.63648 0 953700 -388.6372 -388.6372 -11.213846 -13.361955 -9.6972671 -10.582314 -388.6372 0 953800 -388.63721 -388.63721 -1.7053769 -1.4764655 -1.1557487 -2.4839165 -388.63721 0 953900 -388.63721 -388.63721 0.89858713 0.52644471 1.7233017 0.44601503 -388.63721 0 954000 -388.63721 -388.63721 0.3792957 0.15174075 0.34320365 0.6429427 -388.63721 0 954100 -388.63721 -388.63721 0.2840583 0.22427136 0.0054169414 0.62248661 -388.63721 0 954200 -388.63721 -388.63721 0.055541867 0.020431288 0.052041332 0.094152979 -388.63721 0 954300 -388.63721 -388.63721 -0.0086254986 -0.010215713 -0.006488863 -0.0091719202 -388.63721 0 954400 -388.63721 -388.63721 -0.00047542485 0.0003166577 -0.0002435787 -0.0014993536 -388.63721 0 954500 -388.63721 -388.63721 -7.6234957e-08 2.6979447e-06 -3.8364528e-06 9.0980317e-07 -388.63721 0 954600 -388.63721 -388.63721 -1.7411092e-06 -1.4634008e-06 -1.9513831e-06 -1.8085437e-06 -388.63721 0 954700 -388.63721 -388.63721 -2.3823742e-09 -1.4931114e-08 -8.084732e-09 1.5868724e-08 -388.63721 0 954746 -388.63721 -388.63721 4.7977605e-08 4.4312759e-08 3.8894761e-08 6.0725295e-08 -388.63721 0 Loop time of 1.02995 on 1 procs for 1240 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621596625 -388.637214005 -388.637214005 Force two-norm initial, final = 1.13429 1.03845e-10 Force max component initial, final = 0.894794 7.27663e-11 Final line search alpha, max atom move = 1 7.27663e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83632 | 0.83632 | 0.83632 | 0.0 | 81.20 Neigh | 0.047451 | 0.047451 | 0.047451 | 0.0 | 4.61 Comm | 0.034897 | 0.034897 | 0.034897 | 0.0 | 3.39 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.13 Other | | 0.1097 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954746 -388.6591 -388.6591 204.09081 236.09538 70.434833 305.7422 -388.6591 0 954800 -388.66072 -388.66072 57.339404 92.500726 33.271245 46.24624 -388.66072 0 954900 -388.66083 -388.66083 -1.1163587 -3.0611285 1.484228 -1.7721755 -388.66083 0 955000 -388.66083 -388.66083 -0.42647621 -0.48652095 -0.10957498 -0.6833327 -388.66083 0 955100 -388.66083 -388.66083 -0.45783329 0.40125762 -1.4457874 -0.32897016 -388.66083 0 955200 -388.66083 -388.66083 0.065676406 0.075976345 0.072901351 0.048151521 -388.66083 0 955300 -388.66083 -388.66083 0.050570324 0.049010996 0.072915607 0.029784369 -388.66083 0 955400 -388.66083 -388.66083 0.0024130465 0.001419013 0.0025187175 0.0033014091 -388.66083 0 955500 -388.66083 -388.66083 3.1561745e-05 8.6830658e-05 7.7071647e-05 -6.9217069e-05 -388.66083 0 955600 -388.66083 -388.66083 -1.4766199e-07 -4.5767875e-07 -8.9035314e-09 2.3596298e-08 -388.66083 0 955700 -388.66083 -388.66083 -2.3796403e-10 1.1026374e-09 -1.5992024e-09 -2.1732704e-10 -388.66083 0 955747 -388.66083 -388.66083 1.4066905e-08 2.7580862e-08 1.341066e-08 1.2091915e-09 -388.66083 0 Loop time of 0.843684 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.659099332 -388.660830207 -388.660830207 Force two-norm initial, final = 0.478537 3.71365e-11 Force max component initial, final = 0.366922 3.31102e-11 Final line search alpha, max atom move = 1 3.31102e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68676 | 0.68676 | 0.68676 | 0.0 | 81.40 Neigh | 0.036765 | 0.036765 | 0.036765 | 0.0 | 4.36 Comm | 0.028394 | 0.028394 | 0.028394 | 0.0 | 3.37 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.13 Other | | 0.09047 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955747 -388.67489 -388.67489 126.96527 149.16099 44.695048 187.03978 -388.67489 0 955800 -388.67543 -388.67543 21.347071 16.58681 32.287138 15.167266 -388.67543 0 955900 -388.67547 -388.67547 -0.00084721164 0.0093346019 -0.042306235 0.030429998 -388.67547 0 956000 -388.67547 -388.67547 0.05154165 0.044550908 0.041211697 0.068862345 -388.67547 0 956100 -388.67547 -388.67547 0.00017035096 -0.00013289532 -0.00026367735 0.00090762555 -388.67547 0 956200 -388.67547 -388.67547 7.4430183e-05 7.8154336e-05 7.3118252e-05 7.2017963e-05 -388.67547 0 956218 -388.67547 -388.67547 3.2622895e-06 1.3058395e-05 -1.9198195e-06 -1.3517073e-06 -388.67547 0 Loop time of 0.397868 on 1 procs for 471 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.674891398 -388.67547445 -388.67547445 Force two-norm initial, final = 0.296478 3.58613e-08 Force max component initial, final = 0.224578 1.56818e-08 Final line search alpha, max atom move = 1 1.56818e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32655 | 0.32655 | 0.32655 | 0.0 | 82.07 Neigh | 0.013626 | 0.013626 | 0.013626 | 0.0 | 3.42 Comm | 0.013435 | 0.013435 | 0.013435 | 0.0 | 3.38 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.13 Other | | 0.04363 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956218 -388.67797 -388.67797 22.855629 26.895416 8.1229035 33.548566 -388.67797 0 956300 -388.67799 -388.67799 -0.63571489 -0.97166293 -0.49467105 -0.44081068 -388.67799 0 956400 -388.67799 -388.67799 0.0010477482 -0.11768463 -0.0049674742 0.12579534 -388.67799 0 956500 -388.67799 -388.67799 0.00036455777 0.005207953 -0.0047103245 0.00059604479 -388.67799 0 956600 -388.67799 -388.67799 2.1382091e-05 2.2957254e-05 2.0925571e-05 2.0263448e-05 -388.67799 0 956642 -388.67799 -388.67799 -3.4650811e-09 7.4084068e-08 2.4215949e-08 -1.0869526e-07 -388.67799 0 Loop time of 0.352226 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.677969076 -388.677987268 -388.677987268 Force two-norm initial, final = 0.0533087 9.19882e-10 Force max component initial, final = 0.0402931 2.05027e-10 Final line search alpha, max atom move = 1 2.05027e-10 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29701 | 0.29701 | 0.29701 | 0.0 | 84.32 Neigh | 0.0041099 | 0.0041099 | 0.0041099 | 0.0 | 1.17 Comm | 0.011455 | 0.011455 | 0.011455 | 0.0 | 3.25 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.13 Other | | 0.0391 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956642 -388.66757 -388.66757 -87.250801 -103.72106 -30.900203 -127.13114 -388.66757 0 956700 -388.66783 -388.66783 -4.0679391 1.0808466 -16.819866 3.5352022 -388.66783 0 956800 -388.66785 -388.66785 -0.15620396 -0.80200168 -0.60085374 0.93424355 -388.66785 0 956900 -388.66785 -388.66785 -0.067996619 0.32813626 -0.091503898 -0.44062222 -388.66785 0 957000 -388.66785 -388.66785 -0.0088064527 -0.011493054 -0.011240379 -0.0036859261 -388.66785 0 957100 -388.66785 -388.66785 0.0023428932 0.0025740086 0.002604683 0.001849988 -388.66785 0 957200 -388.66785 -388.66785 -6.7904745e-06 -9.0214106e-06 -4.109579e-06 -7.2404338e-06 -388.66785 0 957300 -388.66785 -388.66785 3.3470086e-07 2.329576e-07 4.7097535e-07 3.0016964e-07 -388.66785 0 957394 -388.66785 -388.66785 -4.2708528e-10 2.5994695e-10 -1.1415546e-10 -1.4270473e-09 -388.66785 0 Loop time of 0.627644 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.667574443 -388.667845903 -388.667845903 Force two-norm initial, final = 0.203351 3.51536e-12 Force max component initial, final = 0.152697 1.71393e-12 Final line search alpha, max atom move = 1 1.71393e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52247 | 0.52247 | 0.52247 | 0.0 | 83.24 Neigh | 0.015034 | 0.015034 | 0.015034 | 0.0 | 2.40 Comm | 0.020774 | 0.020774 | 0.020774 | 0.0 | 3.31 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.13 Other | | 0.06841 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957394 -388.64612 -388.64612 -165.68769 -197.16062 -58.532751 -241.36969 -388.64612 0 957400 -388.64667 -388.64667 70.459702 140.77862 19.748282 50.852205 -388.64667 0 957500 -388.64722 -388.64722 -4.4582307 -5.1813999 -7.3457093 -0.84758284 -388.64722 0 957600 -388.64723 -388.64723 0.43061473 0.77879239 0.41706879 0.095983022 -388.64723 0 957700 -388.64723 -388.64723 0.61325014 1.0982392 0.41009558 0.33141568 -388.64723 0 957800 -388.64723 -388.64723 -0.18649047 -0.34267735 -0.17694986 -0.039844193 -388.64723 0 957900 -388.64723 -388.64723 -0.016782983 0.031080111 -0.016777951 -0.064651109 -388.64723 0 958000 -388.64723 -388.64723 -0.018051292 -0.0017854996 -0.030836961 -0.021531416 -388.64723 0 958100 -388.64723 -388.64723 0.0039326769 -0.0021695955 -0.0011549309 0.015122557 -388.64723 0 958136 -388.64723 -388.64723 -0.00061145926 -0.00051953548 -0.00064129679 -0.00067354552 -388.64723 0 Loop time of 0.620424 on 1 procs for 742 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.646119672 -388.647228336 -388.647228336 Force two-norm initial, final = 0.386186 1.80692e-06 Force max component initial, final = 0.289851 8.08748e-07 Final line search alpha, max atom move = 1 8.08748e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51156 | 0.51156 | 0.51156 | 0.0 | 82.45 Neigh | 0.021146 | 0.021146 | 0.021146 | 0.0 | 3.41 Comm | 0.020575 | 0.020575 | 0.020575 | 0.0 | 3.32 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.13 Other | | 0.06616 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958136 -388.61852 -388.61852 -251.72019 -327.90227 -75.414551 -351.84374 -388.61852 0 958200 -388.62139 -388.62139 -23.743116 -27.094118 -18.605191 -25.53004 -388.62139 0 958300 -388.62163 -388.62163 -15.375524 -4.583382 -22.646782 -18.896409 -388.62163 0 958400 -388.62164 -388.62164 0.84772098 0.38686181 1.1139723 1.0423289 -388.62164 0 958500 -388.62164 -388.62164 -0.013335372 -0.0093373573 -0.01560162 -0.015067137 -388.62164 0 958595 -388.62164 -388.62164 -0.0022571088 0.0056929723 0.046426062 -0.058890361 -388.62164 0 Loop time of 0.409315 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618520105 -388.621644503 -388.621644503 Force two-norm initial, final = 0.592095 9.66828e-05 Force max component initial, final = 0.42234 7.06734e-05 Final line search alpha, max atom move = 1 7.06734e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31414 | 0.31414 | 0.31414 | 0.0 | 76.75 Neigh | 0.039339 | 0.039339 | 0.039339 | 0.0 | 9.61 Comm | 0.014557 | 0.014557 | 0.014557 | 0.0 | 3.56 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.12 Other | | 0.0407 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958595 -388.59927 -388.59927 -355.0439 -492.32244 -89.113301 -483.69597 -388.59927 0 958600 -388.60213 -388.60213 -258.6624 173.9128 -476.31632 -473.58369 -388.60213 0 958700 -388.61158 -388.61158 -275.44836 -567.90499 -415.39741 156.95731 -388.61158 0 958800 -388.61551 -388.61551 -3.844808 5.790409 -18.703334 1.3785007 -388.61551 0 958900 -388.61569 -388.61569 -1.3899518 3.4201816 -6.3149196 -1.2751175 -388.61569 0 959000 -388.6157 -388.6157 -0.015272045 0.21248445 -0.11483497 -0.14346562 -388.6157 0 959100 -388.6157 -388.6157 -0.0010286623 -0.036940764 0.011355901 0.022498876 -388.6157 0 959200 -388.6157 -388.6157 -0.0065966272 -0.009853316 -0.0065090923 -0.0034274733 -388.6157 0 959300 -388.6157 -388.6157 -2.0319234e-07 -1.786281e-06 1.2392517e-05 -1.1215813e-05 -388.6157 0 959400 -388.6157 -388.6157 4.7490368e-09 2.1698179e-08 -6.4968953e-09 -9.5417339e-10 -388.6157 0 959500 -388.6157 -388.6157 -1.0189211e-09 -1.4507024e-12 2.3911754e-09 -5.4464881e-09 -388.6157 0 959565 -388.6157 -388.6157 1.455708e-08 1.6637273e-08 1.7658785e-08 9.3751817e-09 -388.6157 0 Loop time of 0.907506 on 1 procs for 970 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 = -388.599270952 -388.615701113 -388.615701113 Force two-norm initial, final = 0.845736 3.1449e-11 Force max component initial, final = 0.590501 2.11103e-11 Final line search alpha, max atom move = 1 2.11103e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68982 | 0.68982 | 0.68982 | 0.0 | 76.01 Neigh | 0.092795 | 0.092795 | 0.092795 | 0.0 | 10.23 Comm | 0.032826 | 0.032826 | 0.032826 | 0.0 | 3.62 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.03 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.13 Other | | 0.09068 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 218 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959565 -388.63935 -388.63935 -420.85464 -380.79268 -155.52339 -726.24784 -388.63935 0 959600 -388.65343 -388.65343 -7.8792025 68.759672 -144.01724 51.619959 -388.65343 0 959700 -388.65535 -388.65535 -1.3911027 -5.3559644 7.1896614 -6.0070053 -388.65535 0 959800 -388.65539 -388.65539 1.7207656 1.9097721 -0.10750365 3.3600284 -388.65539 0 959900 -388.65539 -388.65539 1.8855824 -0.39857052 3.1590781 2.8962395 -388.65539 0 960000 -388.65539 -388.65539 -0.76003287 -0.75260783 -0.89459112 -0.63289966 -388.65539 0 960100 -388.65539 -388.65539 0.091451571 0.096006658 0.071225779 0.10712228 -388.65539 0 960200 -388.65539 -388.65539 -0.00020413919 8.1815246e-05 -0.018508771 0.017814539 -388.65539 0 960201 -388.65539 -388.65539 -0.0030096526 -0.0036021716 -0.002699253 -0.0027275331 -388.65539 0 Loop time of 0.56938 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639351656 -388.655394662 -388.655394662 Force two-norm initial, final = 1.02036 7.32559e-06 Force max component initial, final = 0.868434 4.30106e-06 Final line search alpha, max atom move = 1 4.30106e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4507 | 0.4507 | 0.4507 | 0.0 | 79.16 Neigh | 0.039572 | 0.039572 | 0.039572 | 0.0 | 6.95 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 3.46 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.13 Other | | 0.05849 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 99 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960201 -388.70871 -388.70871 -486.79504 -410.83001 -224.41346 -825.14165 -388.70871 0 960300 -388.72371 -388.72371 -7.4876775 59.303011 0.90176429 -82.667808 -388.72371 0 960400 -388.724 -388.724 2.3446034 3.0504512 2.1896594 1.7936997 -388.724 0 960500 -388.72403 -388.72403 -1.0052454 4.6309156 -7.221391 -0.42526093 -388.72403 0 960600 -388.72403 -388.72403 -0.13977567 -0.098746139 -0.7323505 0.41176963 -388.72403 0 960700 -388.72403 -388.72403 -0.006331555 -0.0066104472 0.00079430249 -0.01317852 -388.72403 0 960800 -388.72403 -388.72403 -1.7137664e-05 6.790552e-05 -4.3493707e-05 -7.5824807e-05 -388.72403 0 960900 -388.72403 -388.72403 5.0473403e-05 6.0167513e-05 4.5987312e-05 4.5265385e-05 -388.72403 0 960932 -388.72403 -388.72403 -9.8267433e-07 -9.3529122e-07 -1.1470157e-06 -8.6571601e-07 -388.72403 0 Loop time of 0.652221 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.708706657 -388.724028394 -388.724028394 Force two-norm initial, final = 1.16141 4.96364e-09 Force max component initial, final = 0.985306 1.36785e-09 Final line search alpha, max atom move = 1 1.36785e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50682 | 0.50682 | 0.50682 | 0.0 | 77.71 Neigh | 0.056 | 0.056 | 0.056 | 0.0 | 8.59 Comm | 0.023042 | 0.023042 | 0.023042 | 0.0 | 3.53 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.12 Other | | 0.06544 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960932 -388.80563 -388.80563 -359.62407 -310.07675 -168.26197 -600.5335 -388.80563 0 961000 -388.81624 -388.81624 -21.413552 -13.006625 -32.515077 -18.718954 -388.81624 0 961100 -388.81651 -388.81651 -2.539116 18.896303 -15.414653 -11.098998 -388.81651 0 961200 -388.81653 -388.81653 0.27490751 0.6955438 0.91801621 -0.78883746 -388.81653 0 961300 -388.81653 -388.81653 0.29366964 0.30207822 0.34422188 0.23470881 -388.81653 0 961400 -388.81653 -388.81653 0.065321767 0.1423302 -0.0035087586 0.057143862 -388.81653 0 961500 -388.81653 -388.81653 0.022233372 0.038611431 0.02711822 0.00097046299 -388.81653 0 961600 -388.81653 -388.81653 0.00019918487 0.0003638996 -0.00036805014 0.00060170517 -388.81653 0 961700 -388.81653 -388.81653 -7.8599665e-07 -1.4412446e-06 -2.1995064e-06 1.282761e-06 -388.81653 0 961800 -388.81653 -388.81653 -1.5927839e-07 -1.528417e-07 -1.7557753e-07 -1.4941595e-07 -388.81653 0 961801 -388.81653 -388.81653 1.0946309e-08 1.2514824e-08 6.2056675e-11 2.0262046e-08 -388.81653 0 Loop time of 0.75139 on 1 procs for 869 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.805630993 -388.81652713 -388.81652713 Force two-norm initial, final = 0.869372 8.91768e-11 Force max component initial, final = 0.716185 2.41649e-11 Final line search alpha, max atom move = 1 2.41649e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60371 | 0.60371 | 0.60371 | 0.0 | 80.35 Neigh | 0.042807 | 0.042807 | 0.042807 | 0.0 | 5.70 Comm | 0.025697 | 0.025697 | 0.025697 | 0.0 | 3.42 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.13 Other | | 0.078 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961801 -388.91292 -388.91292 -328.37584 -199.49625 -109.53157 -676.09969 -388.91292 0 961900 -388.92551 -388.92551 -4.8802262 -12.014952 15.586871 -18.212598 -388.92551 0 962000 -388.92556 -388.92556 -0.79277812 1.4241954 -0.66189056 -3.1406392 -388.92556 0 962100 -388.92557 -388.92557 2.318763 1.7363865 1.6858474 3.5340551 -388.92557 0 962200 -388.92557 -388.92557 0.63516326 0.13978067 0.83511401 0.93059511 -388.92557 0 962300 -388.92557 -388.92557 0.12406755 -0.10227732 0.19661055 0.2778694 -388.92557 0 962400 -388.92557 -388.92557 0.022686757 0.011482883 0.043549336 0.013028053 -388.92557 0 962500 -388.92557 -388.92557 0.025557251 0.027284268 0.053745967 -0.0043584808 -388.92557 0 962600 -388.92557 -388.92557 -0.00064623979 -0.00061289701 -0.00067763155 -0.00064819081 -388.92557 0 962700 -388.92557 -388.92557 4.5238466e-05 0.00016553066 5.0573194e-06 -3.4872583e-05 -388.92557 0 962800 -388.92557 -388.92557 1.2828135e-07 -4.5931949e-07 -2.4111711e-06 3.2553347e-06 -388.92557 0 962900 -388.92557 -388.92557 4.033377e-08 8.8875007e-08 -2.6198481e-07 2.9411112e-07 -388.92557 0 962964 -388.92557 -388.92557 -3.0862262e-08 -4.08528e-08 -1.9360341e-08 -3.2373645e-08 -388.92557 0 Loop time of 1.01338 on 1 procs for 1163 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.912917282 -388.925571127 -388.925571127 Force two-norm initial, final = 0.890959 6.6783e-11 Force max component initial, final = 0.805576 4.86176e-11 Final line search alpha, max atom move = 1 4.86176e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82848 | 0.82848 | 0.82848 | 0.0 | 81.75 Neigh | 0.042574 | 0.042574 | 0.042574 | 0.0 | 4.20 Comm | 0.033907 | 0.033907 | 0.033907 | 0.0 | 3.35 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.13 Other | | 0.1069 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962964 -389.04016 -389.04016 -412.98853 -264.54486 -123.51795 -850.9028 -389.04016 0 963000 -389.05177 -389.05177 -82.091797 -141.69543 -101.67534 -2.9046193 -389.05177 0 963100 -389.05299 -389.05299 18.943444 19.658014 9.6539079 27.518411 -389.05299 0 963200 -389.053 -389.053 -1.6385758 -1.0026894 -1.4775404 -2.4354976 -389.053 0 963300 -389.053 -389.053 -1.1526374 -2.3777398 -0.92581566 -0.15435661 -389.053 0 963400 -389.053 -389.053 0.04275004 0.036643504 0.078357799 0.013248819 -389.053 0 963500 -389.053 -389.053 0.066578304 0.058935479 0.14893452 -0.0081350849 -389.053 0 963600 -389.053 -389.053 0.042438265 0.042603741 0.039712389 0.044998666 -389.053 0 963700 -389.053 -389.053 0.00032771911 -1.9232695e-05 0.00021821556 0.00078417445 -389.053 0 963797 -389.053 -389.053 -2.9653366e-05 -3.1336858e-05 -3.2689245e-05 -2.4933994e-05 -389.053 0 Loop time of 0.741689 on 1 procs for 833 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.040162012 -389.0530012 -389.0530012 Force two-norm initial, final = 1.11412 6.542e-08 Force max component initial, final = 1.01283 3.88715e-08 Final line search alpha, max atom move = 1 3.88715e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58947 | 0.58947 | 0.58947 | 0.0 | 79.48 Neigh | 0.049662 | 0.049662 | 0.049662 | 0.0 | 6.70 Comm | 0.025588 | 0.025588 | 0.025588 | 0.0 | 3.45 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.12 Other | | 0.07592 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963797 -389.18018 -389.18018 -382.8563 -234.89576 -135.65504 -778.0181 -389.18018 0 963800 -389.18108 -389.18108 467.8792 332.47746 218.507 852.65315 -389.18108 0 963900 -389.19027 -389.19027 7.1865218 3.4907474 9.0552013 9.0136167 -389.19027 0 964000 -389.19035 -389.19035 0.44203844 2.3050475 -0.06877675 -0.9101554 -389.19035 0 964100 -389.19036 -389.19036 0.42571017 0.084790979 -0.82646602 2.0188055 -389.19036 0 964200 -389.19036 -389.19036 0.034396308 0.56878224 -0.2000138 -0.26557951 -389.19036 0 964300 -389.19036 -389.19036 -0.005428765 -0.0068628352 -0.0043440729 -0.005079387 -389.19036 0 964400 -389.19036 -389.19036 -5.7254114e-06 -1.1288638e-05 -3.1725133e-06 -2.7150826e-06 -389.19036 0 964500 -389.19036 -389.19036 -6.9839322e-07 1.3336895e-05 -1.7980746e-05 2.5486718e-06 -389.19036 0 964600 -389.19036 -389.19036 4.1818782e-08 8.2439775e-08 -2.9084261e-07 3.3385919e-07 -389.19036 0 964700 -389.19036 -389.19036 2.9758563e-09 4.8532507e-09 5.4452779e-09 -1.3709596e-09 -389.19036 0 964800 -389.19036 -389.19036 6.3942828e-09 1.0020287e-08 6.1560667e-09 3.0064944e-09 -389.19036 0 964805 -389.19036 -389.19036 -9.7130557e-09 -1.729888e-08 -1.5272255e-08 3.431968e-09 -389.19036 0 Loop time of 0.912003 on 1 procs for 1008 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180182164 -389.190358221 -389.190358221 Force two-norm initial, final = 1.02889 3.00793e-11 Force max component initial, final = 0.925226 2.0555e-11 Final line search alpha, max atom move = 1 2.0555e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73331 | 0.73331 | 0.73331 | 0.0 | 80.41 Neigh | 0.052181 | 0.052181 | 0.052181 | 0.0 | 5.72 Comm | 0.03068 | 0.03068 | 0.03068 | 0.0 | 3.36 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.03 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.12 Other | | 0.09448 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 124 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964805 -389.31813 -389.31813 -248.89623 -59.435429 -53.271843 -633.98141 -389.31813 0 964900 -389.32527 -389.32527 10.009406 30.046386 1.5974054 -1.6155748 -389.32527 0 965000 -389.32531 -389.32531 -4.275012 4.8102525 -5.892077 -11.743212 -389.32531 0 965100 -389.32532 -389.32532 0.91069838 0.95035042 0.99905999 0.78268474 -389.32532 0 965200 -389.32532 -389.32532 1.1901521 1.309029 0.96209135 1.299336 -389.32532 0 965300 -389.32532 -389.32532 0.0011780483 -0.00091978824 0.0069525377 -0.0024986045 -389.32532 0 965334 -389.32532 -389.32532 0.011453466 0.019565754 0.008856337 0.0059383052 -389.32532 0 Loop time of 0.501508 on 1 procs for 529 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318134726 -389.325320103 -389.325320103 Force two-norm initial, final = 0.809093 2.66945e-05 Force max component initial, final = 0.753409 2.32352e-05 Final line search alpha, max atom move = 1 2.32352e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38035 | 0.38035 | 0.38035 | 0.0 | 75.84 Neigh | 0.053506 | 0.053506 | 0.053506 | 0.0 | 10.67 Comm | 0.018018 | 0.018018 | 0.018018 | 0.0 | 3.59 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.11 Other | | 0.04898 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965334 -389.44116 -389.44116 -138.54804 68.669926 -0.32999301 -483.98405 -389.44116 0 965400 -389.44571 -389.44571 3.6567735 3.884026 7.8641057 -0.77781107 -389.44571 0 965500 -389.4459 -389.4459 -0.95596763 0.57087371 -0.50779467 -2.9309819 -389.4459 0 965600 -389.4459 -389.4459 3.340596 2.0958731 3.1054671 4.8204477 -389.4459 0 965700 -389.4459 -389.4459 0.59776983 0.34073488 -0.21021416 1.6627888 -389.4459 0 965800 -389.4459 -389.4459 -0.021870156 -0.020818332 -0.021053472 -0.023738662 -389.4459 0 965900 -389.4459 -389.4459 -0.0052373145 -0.0019646237 -0.0072765232 -0.0064707965 -389.4459 0 966000 -389.4459 -389.4459 -0.0043627358 -0.006946065 -0.00087231597 -0.0052698263 -389.4459 0 966100 -389.4459 -389.4459 -7.1939715e-06 -3.2424618e-05 7.364234e-05 -6.2799636e-05 -389.4459 0 966200 -389.4459 -389.4459 -6.9586829e-08 4.389691e-07 3.4655639e-07 -9.9428597e-07 -389.4459 0 966262 -389.4459 -389.4459 6.3295455e-09 -5.92449e-08 5.8621602e-08 1.9611934e-08 -389.4459 0 Loop time of 0.815098 on 1 procs for 928 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441157955 -389.445903741 -389.445903741 Force two-norm initial, final = 0.625022 1.63111e-10 Force max component initial, final = 0.574896 7.03313e-11 Final line search alpha, max atom move = 1 7.03313e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65258 | 0.65258 | 0.65258 | 0.0 | 80.06 Neigh | 0.050756 | 0.050756 | 0.050756 | 0.0 | 6.23 Comm | 0.027471 | 0.027471 | 0.027471 | 0.0 | 3.37 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.13 Other | | 0.08307 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966262 -389.53937 -389.53937 -94.578728 98.548513 25.192526 -407.47722 -389.53937 0 966300 -389.54196 -389.54196 -2.8194857 -11.468549 -15.947428 18.95752 -389.54196 0 966400 -389.54205 -389.54205 0.44254811 0.44986263 0.59844325 0.27933845 -389.54205 0 966500 -389.54205 -389.54205 0.25204417 -0.52615857 1.3529293 -0.070638214 -389.54205 0 966600 -389.54205 -389.54205 0.36490752 0.59063366 0.16089609 0.3431928 -389.54205 0 966694 -389.54205 -389.54205 0.07147892 0.088065802 0.085320977 0.04104998 -389.54205 0 Loop time of 0.391055 on 1 procs for 432 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.539374096 -389.542053724 -389.542053724 Force two-norm initial, final = 0.528622 0.000154594 Force max component initial, final = 0.483885 0.000104533 Final line search alpha, max atom move = 1 0.000104533 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30875 | 0.30875 | 0.30875 | 0.0 | 78.95 Neigh | 0.028616 | 0.028616 | 0.028616 | 0.0 | 7.32 Comm | 0.013293 | 0.013293 | 0.013293 | 0.0 | 3.40 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.12 Other | | 0.03985 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 69 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966694 -389.60528 -389.60528 -114.98362 15.023325 33.238045 -393.21222 -389.60528 0 966700 -389.60631 -389.60631 112.21027 168.99666 180.26404 -12.629884 -389.60631 0 966800 -389.60694 -389.60694 -0.94844678 -1.9451364 0.60606777 -1.5062717 -389.60694 0 966900 -389.60695 -389.60695 -0.75870939 -1.3013859 -0.22939267 -0.74534961 -389.60695 0 967000 -389.60695 -389.60695 0.10402332 0.05927157 0.11153743 0.14126095 -389.60695 0 967100 -389.60695 -389.60695 8.5621575e-05 0.00043519041 -0.00026913208 9.0806389e-05 -389.60695 0 967200 -389.60695 -389.60695 1.4884284e-07 2.8162414e-06 -1.9722533e-06 -3.9745957e-07 -389.60695 0 967253 -389.60695 -389.60695 -1.813839e-07 -1.5520657e-07 -8.0497125e-08 -3.08448e-07 -389.60695 0 Loop time of 0.501765 on 1 procs for 559 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.605279612 -389.606949056 -389.606949056 Force two-norm initial, final = 0.483316 4.75749e-10 Force max component initial, final = 0.466886 3.66342e-10 Final line search alpha, max atom move = 1 3.66342e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39685 | 0.39685 | 0.39685 | 0.0 | 79.09 Neigh | 0.035894 | 0.035894 | 0.035894 | 0.0 | 7.15 Comm | 0.017237 | 0.017237 | 0.017237 | 0.0 | 3.44 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.12 Other | | 0.05104 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967253 -389.64093 -389.64093 -51.183803 -31.639864 46.071864 -167.98341 -389.64093 0 967300 -389.64119 -389.64119 -18.669728 -14.145215 -19.72753 -22.136441 -389.64119 0 967400 -389.6412 -389.6412 -1.3697585 -0.81192214 -1.0595579 -2.2377954 -389.6412 0 967500 -389.64121 -389.64121 -0.93186994 -1.6562848 0.34948223 -1.4888072 -389.64121 0 967600 -389.64121 -389.64121 -0.71689621 -1.2498445 -0.93954256 0.038698388 -389.64121 0 967700 -389.64121 -389.64121 0.031824228 0.05246309 -0.14901669 0.19202628 -389.64121 0 967800 -389.64121 -389.64121 0.038883878 0.07885358 0.029040885 0.0087571695 -389.64121 0 967900 -389.64121 -389.64121 0.0017887343 0.0081187663 -0.00075944773 -0.0019931156 -389.64121 0 968000 -389.64121 -389.64121 0.00029705382 0.0018718377 0.00056839776 -0.001549074 -389.64121 0 968100 -389.64121 -389.64121 3.0149578e-07 3.3561799e-07 5.0633552e-07 6.2533813e-08 -389.64121 0 968200 -389.64121 -389.64121 3.5454804e-10 7.1268343e-09 -1.049478e-08 4.4315898e-09 -389.64121 0 968289 -389.64121 -389.64121 -5.6443633e-09 -4.2399427e-09 -8.3532702e-09 -4.339877e-09 -389.64121 0 Loop time of 0.861689 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.640927235 -389.641206558 -389.641206558 Force two-norm initial, final = 0.214992 1.23783e-11 Force max component initial, final = 0.199425 9.91503e-12 Final line search alpha, max atom move = 1 9.91503e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72173 | 0.72173 | 0.72173 | 0.0 | 83.76 Neigh | 0.017583 | 0.017583 | 0.017583 | 0.0 | 2.04 Comm | 0.028205 | 0.028205 | 0.028205 | 0.0 | 3.27 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.03 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.13 Other | | 0.09285 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968289 -389.65008 -389.65008 -8.6185581 -52.108537 60.3919 -34.139037 -389.65008 0 968300 -389.65009 -389.65009 -2.1450475 1.1179277 0.33630761 -7.8893778 -389.65009 0 968400 -389.6501 -389.6501 1.1824263 -0.28376907 1.6613553 2.1696927 -389.6501 0 968500 -389.6501 -389.6501 0.62286236 1.1003845 0.88492746 -0.11672489 -389.6501 0 968600 -389.6501 -389.6501 0.13917902 0.28034224 -0.1241019 0.26129674 -389.6501 0 968700 -389.6501 -389.6501 0.10056093 0.1875789 0.089104535 0.024999356 -389.6501 0 968762 -389.6501 -389.6501 -0.0016316379 -0.0017802103 -0.0017508228 -0.0013638808 -389.6501 0 Loop time of 0.402119 on 1 procs for 473 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 = -389.650081346 -389.650095702 -389.650095702 Force two-norm initial, final = 0.103242 3.76049e-06 Force max component initial, final = 0.0716905 2.11339e-06 Final line search alpha, max atom move = 1 2.11339e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34224 | 0.34224 | 0.34224 | 0.0 | 85.11 Neigh | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.38 Comm | 0.01298 | 0.01298 | 0.01298 | 0.0 | 3.23 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.13 Other | | 0.04475 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 968762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968762 -389.63879 -389.63879 14.689948 -72.000049 70.68089 45.389003 -389.63879 0 968800 -389.63882 -389.63882 -1.2916127 2.9764214 -3.0581763 -3.7930833 -389.63882 0 968900 -389.63882 -389.63882 -0.79559973 -1.2374065 -0.11304298 -1.0363497 -389.63882 0 969000 -389.63882 -389.63882 -0.33452499 -0.61097136 -0.29833463 -0.094268993 -389.63882 0 969100 -389.63882 -389.63882 -0.12830833 -0.33638237 -0.037524205 -0.011018402 -389.63882 0 969200 -389.63882 -389.63882 -0.017312048 -0.016930179 -0.021758344 -0.013247622 -389.63882 0 969300 -389.63882 -389.63882 -9.1954854e-05 -9.918185e-05 6.9586701e-06 -0.00018364138 -389.63882 0 969400 -389.63882 -389.63882 -2.9873519e-07 1.2725911e-07 -2.0371026e-06 1.0136379e-06 -389.63882 0 969438 -389.63882 -389.63882 -2.0684875e-07 -3.2843692e-07 -1.4179107e-08 -2.7793021e-07 -389.63882 0 Loop time of 0.559446 on 1 procs for 676 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.638790337 -389.638817131 -389.638817131 Force two-norm initial, final = 0.131815 7.55353e-10 Force max component initial, final = 0.0854694 3.89933e-10 Final line search alpha, max atom move = 1 3.89933e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47718 | 0.47718 | 0.47718 | 0.0 | 85.30 Neigh | 0.0016696 | 0.0016696 | 0.0016696 | 0.0 | 0.30 Comm | 0.018125 | 0.018125 | 0.018125 | 0.0 | 3.24 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.13 Other | | 0.06159 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 969438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969438 -389.61418 -389.61418 20.836137 -109.3411 65.515156 106.33436 -389.61418 0 969500 -389.61428 -389.61428 2.5612709 2.64012 2.295612 2.7480805 -389.61428 0 969600 -389.61428 -389.61428 0.22943102 0.26223481 0.096539721 0.32951854 -389.61428 0 969700 -389.61428 -389.61428 0.20856765 0.15395778 0.3015901 0.17015507 -389.61428 0 969800 -389.61428 -389.61428 0.26917886 0.24445278 0.323168 0.23991581 -389.61428 0 969898 -389.61428 -389.61428 0.00045490096 0.0015919995 -0.015674594 0.015447298 -389.61428 0 Loop time of 0.387324 on 1 procs for 460 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.614178923 -389.614279057 -389.614279057 Force two-norm initial, final = 0.198487 2.71736e-05 Force max component initial, final = 0.129799 1.86065e-05 Final line search alpha, max atom move = 1 1.86065e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31912 | 0.31912 | 0.31912 | 0.0 | 82.39 Neigh | 0.014775 | 0.014775 | 0.014775 | 0.0 | 3.81 Comm | 0.012731 | 0.012731 | 0.012731 | 0.0 | 3.29 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.13 Other | | 0.04011 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969898 -389.58245 -389.58245 0.68692266 -191.28363 46.944769 146.39963 -389.58245 0 969900 -389.58251 -389.58251 -47.418733 -34.356962 -72.455836 -35.443399 -389.58251 0 970000 -389.58263 -389.58263 0.70286227 4.3095237 -4.191736 1.9907991 -389.58263 0 970100 -389.58263 -389.58263 0.038692326 0.039144156 0.062518422 0.0144144 -389.58263 0 970200 -389.58263 -389.58263 0.00157371 -0.013981472 0.017920772 0.0007818298 -389.58263 0 970300 -389.58263 -389.58263 -0.00092507704 -0.00090208039 -0.00093153584 -0.00094161488 -389.58263 0 970400 -389.58263 -389.58263 -1.7422697e-08 4.475941e-07 -4.2393632e-07 -7.5925871e-08 -389.58263 0 970500 -389.58263 -389.58263 6.59158e-08 1.3634533e-07 4.3228626e-08 1.8173442e-08 -389.58263 0 970538 -389.58263 -389.58263 1.1497417e-07 1.9061989e-07 1.6429597e-07 -9.9933499e-09 -389.58263 0 Loop time of 0.524031 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.582450595 -389.582630065 -389.582630065 Force two-norm initial, final = 0.292853 2.99478e-10 Force max component initial, final = 0.227079 2.26349e-10 Final line search alpha, max atom move = 1 2.26349e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44199 | 0.44199 | 0.44199 | 0.0 | 84.34 Neigh | 0.009408 | 0.009408 | 0.009408 | 0.0 | 1.80 Comm | 0.016579 | 0.016579 | 0.016579 | 0.0 | 3.16 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.13 Other | | 0.05522 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970538 -389.5484 -389.5484 -25.086427 -240.60123 9.2028639 156.13909 -389.5484 0 970600 -389.54858 -389.54858 -6.665676 -4.6485191 -7.5647119 -7.7837971 -389.54858 0 970700 -389.54859 -389.54859 0.034734697 -0.13617055 -0.0090161554 0.24939079 -389.54859 0 970800 -389.54859 -389.54859 -0.082620422 -0.094792473 -0.079655572 -0.07341322 -389.54859 0 970900 -389.54859 -389.54859 -0.00033232249 -0.00032660665 -0.0003372512 -0.00033310961 -389.54859 0 971000 -389.54859 -389.54859 2.4205157e-09 -1.9963109e-07 2.6387501e-07 -5.6982373e-08 -389.54859 0 971100 -389.54859 -389.54859 -3.7708375e-09 -4.1627575e-08 8.5451395e-08 -5.5136332e-08 -389.54859 0 971118 -389.54859 -389.54859 6.7934852e-09 8.438173e-09 5.2341382e-09 6.7081444e-09 -389.54859 0 Loop time of 0.491677 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.548400209 -389.548587938 -389.548587938 Force two-norm initial, final = 0.34171 1.54172e-11 Force max component initial, final = 0.285627 1.00199e-11 Final line search alpha, max atom move = 1 1.00199e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41097 | 0.41097 | 0.41097 | 0.0 | 83.59 Neigh | 0.011818 | 0.011818 | 0.011818 | 0.0 | 2.40 Comm | 0.015776 | 0.015776 | 0.015776 | 0.0 | 3.21 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.13 Other | | 0.05231 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971118 -389.51391 -389.51391 -32.017744 -191.55929 -40.689906 136.19597 -389.51391 0 971200 -389.51407 -389.51407 1.4989485 7.2755367 -1.9875519 -0.79113924 -389.51407 0 971300 -389.51407 -389.51407 -0.21299319 -0.0772498 -0.15611876 -0.40561102 -389.51407 0 971400 -389.51407 -389.51407 -0.10744973 -0.039176193 -0.18360674 -0.099566259 -389.51407 0 971500 -389.51407 -389.51407 -0.014679678 -0.012967756 -0.026533712 -0.004537566 -389.51407 0 971600 -389.51407 -389.51407 -0.010987529 -0.014268578 -0.019137567 0.00044355805 -389.51407 0 971668 -389.51407 -389.51407 -0.0033724673 0.0053054125 -0.0050002433 -0.010422571 -389.51407 0 Loop time of 0.442658 on 1 procs for 550 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.513905251 -389.514067742 -389.514067742 Force two-norm initial, final = 0.284146 1.74254e-05 Force max component initial, final = 0.227402 1.23695e-05 Final line search alpha, max atom move = 1 1.23695e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37329 | 0.37329 | 0.37329 | 0.0 | 84.33 Neigh | 0.0080063 | 0.0080063 | 0.0080063 | 0.0 | 1.81 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 3.16 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.14 Other | | 0.04667 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971668 -389.48312 -389.48312 1.2191707 -14.530188 -71.867113 90.054814 -389.48312 0 971700 -389.48319 -389.48319 -2.0315427 0.036934722 -0.2395915 -5.8919712 -389.48319 0 971800 -389.4832 -389.4832 0.3822565 0.53751503 -0.51078841 1.1200429 -389.4832 0 971900 -389.4832 -389.4832 0.05218989 0.26416098 -0.049447456 -0.058143854 -389.4832 0 972000 -389.4832 -389.4832 0.013827789 0.012378742 0.050381544 -0.02127692 -389.4832 0 972019 -389.4832 -389.4832 -0.0022484159 -0.0023020166 0.0086851286 -0.01312836 -389.4832 0 Loop time of 0.298028 on 1 procs for 351 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 = -389.483120135 -389.483202449 -389.483202449 Force two-norm initial, final = 0.13971 2.03502e-05 Force max component initial, final = 0.106904 1.55828e-05 Final line search alpha, max atom move = 1 1.55828e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24814 | 0.24814 | 0.24814 | 0.0 | 83.26 Neigh | 0.0087106 | 0.0087106 | 0.0087106 | 0.0 | 2.92 Comm | 0.0095584 | 0.0095584 | 0.0095584 | 0.0 | 3.21 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.14 Other | | 0.03114 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972019 -389.46134 -389.46134 94.424223 197.31329 -50.402936 136.36232 -389.46134 0 972100 -389.46152 -389.46152 -4.8473511 -6.226432 -5.9609287 -2.3546926 -389.46152 0 972200 -389.46152 -389.46152 -0.025274151 0.027384364 0.0053291889 -0.10853601 -389.46152 0 972300 -389.46152 -389.46152 0.00018093717 -0.00036647546 -5.1894706e-05 0.00096118167 -389.46152 0 972400 -389.46152 -389.46152 -1.6666125e-05 -7.1508941e-06 -1.3538068e-05 -2.9309412e-05 -389.46152 0 972500 -389.46152 -389.46152 5.2210323e-06 5.0288853e-06 5.3119835e-06 5.3222281e-06 -389.46152 0 972559 -389.46152 -389.46152 -5.0044908e-09 -4.953039e-09 3.8703919e-09 -1.3930825e-08 -389.46152 0 Loop time of 0.459029 on 1 procs for 540 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 = -389.461338254 -389.461522031 -389.461522031 Force two-norm initial, final = 0.292561 2.55265e-11 Force max component initial, final = 0.234235 1.6538e-11 Final line search alpha, max atom move = 1 1.6538e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37778 | 0.37778 | 0.37778 | 0.0 | 82.30 Neigh | 0.017201 | 0.017201 | 0.017201 | 0.0 | 3.75 Comm | 0.015144 | 0.015144 | 0.015144 | 0.0 | 3.30 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.13 Other | | 0.0482 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972559 -389.44682 -389.44682 18.397888 -4.7179333 -40.343596 100.25519 -389.44682 0 972600 -389.44687 -389.44687 -0.73303306 -1.3927991 0.21544656 -1.0217466 -389.44687 0 972700 -389.44687 -389.44687 -0.35364021 -0.46908201 -0.16506198 -0.42677664 -389.44687 0 972800 -389.44687 -389.44687 -0.19282459 -0.16344338 -0.14735478 -0.26767561 -389.44687 0 972900 -389.44687 -389.44687 -0.014072574 -0.055782341 -0.042150393 0.055715012 -389.44687 0 973000 -389.44687 -389.44687 -0.0071756512 -0.016232056 0.00045985788 -0.005754755 -389.44687 0 973100 -389.44687 -389.44687 -1.3834956e-06 3.4101652e-05 -5.5804437e-06 -3.2671695e-05 -389.44687 0 973200 -389.44687 -389.44687 -2.1417446e-06 5.7311946e-08 -4.1986335e-06 -2.2839124e-06 -389.44687 0 973300 -389.44687 -389.44687 -2.2856993e-07 -4.3502863e-07 -3.4068455e-07 9.0003391e-08 -389.44687 0 973322 -389.44687 -389.44687 7.1131382e-08 5.0856228e-08 5.9478881e-08 1.0305904e-07 -389.44687 0 Loop time of 0.623946 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44681519 -389.446874526 -389.446874526 Force two-norm initial, final = 0.129095 1.57288e-10 Force max component initial, final = 0.119031 1.22348e-10 Final line search alpha, max atom move = 1 1.22348e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52629 | 0.52629 | 0.52629 | 0.0 | 84.35 Neigh | 0.0096676 | 0.0096676 | 0.0096676 | 0.0 | 1.55 Comm | 0.020278 | 0.020278 | 0.020278 | 0.0 | 3.25 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.13 Other | | 0.06673 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973322 -389.4321 -389.4321 54.719325 36.661105 -0.48758405 127.98446 -389.4321 0 973400 -389.43219 -389.43219 -1.9236704 -3.9205226 -2.6109261 0.7604376 -389.43219 0 973500 -389.4322 -389.4322 0.15792246 0.46092477 -0.1029584 0.11580101 -389.4322 0 973600 -389.4322 -389.4322 0.086866749 0.12718861 0.061472016 0.071939626 -389.4322 0 973700 -389.4322 -389.4322 -0.0027118871 0.0026728443 -0.011326906 0.00051840069 -389.4322 0 973800 -389.4322 -389.4322 -0.00034623492 -0.0026847013 -0.00068033867 0.0023263352 -389.4322 0 973900 -389.4322 -389.4322 -7.8456164e-05 0.00062704876 -0.00019202263 -0.00067039463 -389.4322 0 974000 -389.4322 -389.4322 -3.3249293e-06 -1.0993103e-05 1.6745817e-05 -1.5727502e-05 -389.4322 0 974007 -389.4322 -389.4322 1.2126678e-05 1.4413991e-05 1.1856269e-05 1.0109773e-05 -389.4322 0 Loop time of 0.577224 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432101692 -389.432198017 -389.432198017 Force two-norm initial, final = 0.159144 2.5278e-08 Force max component initial, final = 0.151959 1.7115e-08 Final line search alpha, max atom move = 1 1.7115e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47786 | 0.47786 | 0.47786 | 0.0 | 82.79 Neigh | 0.017411 | 0.017411 | 0.017411 | 0.0 | 3.02 Comm | 0.019136 | 0.019136 | 0.019136 | 0.0 | 3.32 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.13 Other | | 0.06191 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974007 -389.42137 -389.42137 -33.346723 -198.13529 12.088169 86.006952 -389.42137 0 974100 -389.42145 -389.42145 1.7983191 1.1737817 2.1508032 2.0703725 -389.42145 0 974200 -389.42145 -389.42145 -0.22249141 -0.25415141 -0.18829037 -0.22503245 -389.42145 0 974251 -389.42145 -389.42145 0.0036141086 0.0031808782 0.0028467884 0.0048146591 -389.42145 0 Loop time of 0.182562 on 1 procs for 244 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421374056 -389.421445219 -389.421445219 Force two-norm initial, final = 0.257202 1.47899e-05 Force max component initial, final = 0.235269 5.71592e-06 Final line search alpha, max atom move = 1 5.71592e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15123 | 0.15123 | 0.15123 | 0.0 | 82.84 Neigh | 0.0066981 | 0.0066981 | 0.0066981 | 0.0 | 3.67 Comm | 0.0060034 | 0.0060034 | 0.0060034 | 0.0 | 3.29 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.02 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.13 Other | | 0.01836 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974251 -389.42088 -389.42088 12.900247 -99.051099 35.041267 102.71057 -389.42088 0 974300 -389.42094 -389.42094 -0.23845227 -0.50454403 -0.73754759 0.5267348 -389.42094 0 974400 -389.42095 -389.42095 -1.0335917 -0.72335692 -1.1732266 -1.2041917 -389.42095 0 974500 -389.42095 -389.42095 -0.77663213 -0.60655965 -0.47380975 -1.249527 -389.42095 0 974600 -389.42095 -389.42095 -0.56645366 -0.94996589 -0.45397285 -0.29542225 -389.42095 0 974700 -389.42095 -389.42095 -0.022050054 -0.013709573 -0.013677551 -0.038763038 -389.42095 0 974800 -389.42095 -389.42095 -0.0031674378 -0.0036967683 -0.011854316 0.0060487706 -389.42095 0 974900 -389.42095 -389.42095 -3.7963747e-05 -0.00075316478 -0.00023009554 0.00086936908 -389.42095 0 975000 -389.42095 -389.42095 5.5379211e-06 5.6804829e-06 5.6981508e-06 5.2351295e-06 -389.42095 0 975100 -389.42095 -389.42095 2.9940858e-07 2.97248e-07 3.316668e-07 2.6931093e-07 -389.42095 0 975200 -389.42095 -389.42095 2.4579032e-10 -2.7329277e-10 7.5989262e-10 2.5077111e-10 -389.42095 0 975269 -389.42095 -389.42095 -3.5966669e-09 6.9508062e-09 -5.9767592e-09 -1.1764048e-08 -389.42095 0 Loop time of 0.841352 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420880384 -389.420945999 -389.420945999 Force two-norm initial, final = 0.175075 1.78718e-11 Force max component initial, final = 0.121957 1.39669e-11 Final line search alpha, max atom move = 1 1.39669e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71619 | 0.71619 | 0.71619 | 0.0 | 85.12 Neigh | 0.0054984 | 0.0054984 | 0.0054984 | 0.0 | 0.65 Comm | 0.026569 | 0.026569 | 0.026569 | 0.0 | 3.16 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.14 Other | | 0.09174 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 975269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975269 -389.42682 -389.42682 101.77659 103.50001 44.65453 157.17523 -389.42682 0 975300 -389.42694 -389.42694 -1.1093071 -2.3220237 -0.43118813 -0.57470934 -389.42694 0 975400 -389.42696 -389.42696 0.44588987 0.44935989 0.4705721 0.41773762 -389.42696 0 975500 -389.42696 -389.42696 0.017637587 0.03091712 -0.040735742 0.062731383 -389.42696 0 975600 -389.42696 -389.42696 0.0040381578 0.0026608036 0.0051345875 0.0043190822 -389.42696 0 975700 -389.42696 -389.42696 0.00017363677 0.00029523093 0.00011535805 0.00011032134 -389.42696 0 975800 -389.42696 -389.42696 1.2749919e-07 1.4036276e-07 1.4128737e-07 1.0084743e-07 -389.42696 0 975900 -389.42696 -389.42696 4.1933702e-09 -3.8476427e-09 8.8838044e-09 7.5439489e-09 -389.42696 0 975994 -389.42696 -389.42696 2.4363588e-09 5.1468055e-09 1.1492957e-09 1.0129753e-09 -389.42696 0 Loop time of 0.607631 on 1 procs for 725 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426823232 -389.426959555 -389.426959555 Force two-norm initial, final = 0.230453 7.04108e-12 Force max component initial, final = 0.186632 6.11184e-12 Final line search alpha, max atom move = 1 6.11184e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51018 | 0.51018 | 0.51018 | 0.0 | 83.96 Neigh | 0.011902 | 0.011902 | 0.011902 | 0.0 | 1.96 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 3.20 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.13 Other | | 0.06515 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975994 -389.43542 -389.43542 163.48424 218.94229 39.400806 232.10963 -389.43542 0 976000 -389.43562 -389.43562 -41.587457 -35.111087 -32.937518 -56.713767 -389.43562 0 976100 -389.4358 -389.4358 0.75552447 0.45031901 0.012555029 1.8036994 -389.4358 0 976200 -389.43581 -389.43581 -0.5098705 -0.1390173 -1.3604748 -0.030119433 -389.43581 0 976300 -389.43581 -389.43581 -0.36054295 -0.60047673 -0.16047084 -0.32068126 -389.43581 0 976400 -389.43581 -389.43581 0.29595807 0.43529433 -0.088631766 0.54121164 -389.43581 0 976500 -389.43581 -389.43581 0.13810627 0.1817203 0.0080513317 0.22454717 -389.43581 0 976600 -389.43581 -389.43581 0.15430693 0.10859819 0.19985723 0.15446538 -389.43581 0 976700 -389.43581 -389.43581 0.026077447 0.027385103 -0.085132565 0.1359798 -389.43581 0 976800 -389.43581 -389.43581 -0.0069844609 -0.012148086 -0.0031822005 -0.0056230959 -389.43581 0 976900 -389.43581 -389.43581 -6.1071817e-06 8.6315079e-06 -1.4383805e-05 -1.2569248e-05 -389.43581 0 977000 -389.43581 -389.43581 1.1941586e-05 2.1417868e-05 8.2572113e-06 6.1496776e-06 -389.43581 0 977100 -389.43581 -389.43581 1.1197303e-08 6.1631059e-08 -2.0597754e-08 -7.4413964e-09 -389.43581 0 977196 -389.43581 -389.43581 -7.5810412e-09 -8.0816283e-09 -8.970671e-09 -5.6908242e-09 -389.43581 0 Loop time of 0.982121 on 1 procs for 1202 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435420648 -389.435808534 -389.435808534 Force two-norm initial, final = 0.383168 1.87412e-11 Force max component initial, final = 0.275649 1.06576e-11 Final line search alpha, max atom move = 1 1.06576e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8256 | 0.8256 | 0.8256 | 0.0 | 84.06 Neigh | 0.018647 | 0.018647 | 0.018647 | 0.0 | 1.90 Comm | 0.031368 | 0.031368 | 0.031368 | 0.0 | 3.19 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.03 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.14 Other | | 0.1049 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977196 -389.44613 -389.44613 164.5065 189.14884 18.50107 285.86959 -389.44613 0 977200 -389.44623 -389.44623 -80.6222 -112.96603 -190.21291 61.31235 -389.44623 0 977300 -389.44675 -389.44675 -0.054343356 -4.2469092 -1.1528652 5.2367443 -389.44675 0 977400 -389.44676 -389.44676 0.19386952 0.18908712 0.21439707 0.17812437 -389.44676 0 977500 -389.44676 -389.44676 0.0022550683 0.0046998896 -0.0069390371 0.0090043524 -389.44676 0 977600 -389.44676 -389.44676 -0.00062791054 0.0057915111 -0.0042153688 -0.0034598739 -389.44676 0 977700 -389.44676 -389.44676 -0.0001552415 -0.00052979706 -0.00068012708 0.00074419964 -389.44676 0 977714 -389.44676 -389.44676 -6.3815009e-05 4.5004609e-05 -0.00023224211 -4.2075284e-06 -389.44676 0 Loop time of 0.455626 on 1 procs for 518 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44613396 -389.446758124 -389.446758124 Force two-norm initial, final = 0.409488 1.55994e-06 Force max component initial, final = 0.339576 3.3053e-07 Final line search alpha, max atom move = 1 3.3053e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36234 | 0.36234 | 0.36234 | 0.0 | 79.53 Neigh | 0.03046 | 0.03046 | 0.03046 | 0.0 | 6.69 Comm | 0.015559 | 0.015559 | 0.015559 | 0.0 | 3.41 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.13 Other | | 0.04656 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 123.966 Neighbor list builds = 85 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977714 -389.45716 -389.45716 155.84516 118.64665 13.102649 335.78618 -389.45716 0 977800 -389.45797 -389.45797 -11.058428 -15.495825 -10.720119 -6.9593409 -389.45797 0 977900 -389.45805 -389.45805 1.7288289 1.6665364 1.7543375 1.7656129 -389.45805 0 978000 -389.45805 -389.45805 -0.19095424 -0.056670696 -0.92276359 0.40657155 -389.45805 0 978100 -389.45805 -389.45805 -0.021729224 -0.022513847 0.00015884347 -0.04283267 -389.45805 0 978200 -389.45805 -389.45805 0.00017330036 6.5349386e-05 0.00013444328 0.00032010841 -389.45805 0 978300 -389.45805 -389.45805 -1.2952387e-05 -1.472751e-05 -1.3490627e-05 -1.0639023e-05 -389.45805 0 978400 -389.45805 -389.45805 6.8287708e-08 7.1323675e-08 6.9563296e-08 6.3976153e-08 -389.45805 0 978457 -389.45805 -389.45805 2.4323982e-09 2.8378107e-09 3.8424645e-09 6.169193e-10 -389.45805 0 Loop time of 0.661911 on 1 procs for 743 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457158799 -389.458050309 -389.458050309 Force two-norm initial, final = 0.425282 2.13585e-11 Force max component initial, final = 0.398985 6.96125e-12 Final line search alpha, max atom move = 1 6.96125e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53087 | 0.53087 | 0.53087 | 0.0 | 80.20 Neigh | 0.0376 | 0.0376 | 0.0376 | 0.0 | 5.68 Comm | 0.022936 | 0.022936 | 0.022936 | 0.0 | 3.47 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.12 Other | | 0.06952 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978457 -389.46633 -389.46633 151.33554 69.531879 31.394647 353.08011 -389.46633 0 978500 -389.46716 -389.46716 -4.090072 -6.4861119 -6.4761778 0.69207361 -389.46716 0 978600 -389.46732 -389.46732 6.2603219 5.9691997 6.4131961 6.3985698 -389.46732 0 978700 -389.46732 -389.46732 0.15045722 0.030126886 0.10687147 0.31437331 -389.46732 0 978800 -389.46732 -389.46732 -0.10739306 -0.18720273 -0.037896444 -0.09707999 -389.46732 0 978900 -389.46732 -389.46732 -0.016436493 -0.020136303 -0.015897095 -0.013276081 -389.46732 0 979000 -389.46732 -389.46732 -5.8735041e-06 -2.7843013e-06 -1.299791e-06 -1.353642e-05 -389.46732 0 979100 -389.46732 -389.46732 3.8566488e-07 8.4387887e-07 3.6873679e-07 -5.5621018e-08 -389.46732 0 979200 -389.46732 -389.46732 -4.6781254e-07 -6.2070182e-07 -4.5866984e-07 -3.2406597e-07 -389.46732 0 979300 -389.46732 -389.46732 -6.9562872e-08 -7.1833447e-08 -8.3068011e-08 -5.3787159e-08 -389.46732 0 979335 -389.46732 -389.46732 1.4464847e-09 2.4759535e-09 2.0513897e-09 -1.8788901e-10 -389.46732 0 Loop time of 0.759652 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466328516 -389.467320695 -389.467320695 Force two-norm initial, final = 0.431281 1.12838e-11 Force max component initial, final = 0.419673 2.9441e-12 Final line search alpha, max atom move = 1 2.9441e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60519 | 0.60519 | 0.60519 | 0.0 | 79.67 Neigh | 0.048347 | 0.048347 | 0.048347 | 0.0 | 6.36 Comm | 0.026177 | 0.026177 | 0.026177 | 0.0 | 3.45 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.13 Other | | 0.07876 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 114 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979335 -389.46681 -389.46681 -36.521754 -46.068452 25.346804 -88.843613 -389.46681 0 979400 -389.46687 -389.46687 -1.5479571 -1.4311033 -1.9286527 -1.2841152 -389.46687 0 979500 -389.46687 -389.46687 -0.12665246 -0.049075717 -0.13824698 -0.19263469 -389.46687 0 979600 -389.46687 -389.46687 -0.047031738 -0.043736038 -0.059265933 -0.038093243 -389.46687 0 979700 -389.46687 -389.46687 0.0063760124 0.0072411737 0.0076939582 0.0041929053 -389.46687 0 979800 -389.46687 -389.46687 0.0035041009 0.0031047482 0.0041778666 0.0032296877 -389.46687 0 979900 -389.46687 -389.46687 6.6320353e-06 5.7723265e-06 -1.997632e-05 3.4100099e-05 -389.46687 0 980000 -389.46687 -389.46687 5.2136691e-09 5.0175413e-09 -5.2876929e-09 1.5911159e-08 -389.46687 0 980084 -389.46687 -389.46687 -1.9803966e-09 1.1964827e-08 3.0788017e-08 -4.8694034e-08 -389.46687 0 Loop time of 0.608206 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466814897 -389.466872027 -389.466872027 Force two-norm initial, final = 0.123209 7.03958e-11 Force max component initial, final = 0.105634 5.78996e-11 Final line search alpha, max atom move = 1 5.78996e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50882 | 0.50882 | 0.50882 | 0.0 | 83.66 Neigh | 0.012355 | 0.012355 | 0.012355 | 0.0 | 2.03 Comm | 0.019991 | 0.019991 | 0.019991 | 0.0 | 3.29 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.14 Other | | 0.066 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980084 -389.45145 -389.45145 -164.76003 -127.38752 5.9313422 -372.8239 -389.45145 0 980100 -389.45212 -389.45212 3.3364502 -25.834775 -51.09283 86.936956 -389.45212 0 980200 -389.45258 -389.45258 4.0953195 6.0049292 10.712051 -4.4310223 -389.45258 0 980300 -389.45259 -389.45259 -0.99527644 -1.7026938 -0.35419576 -0.92893972 -389.45259 0 980400 -389.45259 -389.45259 -0.39134236 0.016212567 -0.8252045 -0.36503515 -389.45259 0 980500 -389.45259 -389.45259 1.1595184 1.4228604 2.5737279 -0.51803309 -389.45259 0 980600 -389.45259 -389.45259 2.365203e-05 0.0049470983 -0.0024134594 -0.0024626828 -389.45259 0 980625 -389.45259 -389.45259 0.00036385165 0.0017711146 -0.00032022447 -0.00035933522 -389.45259 0 Loop time of 0.479073 on 1 procs for 541 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 = -389.45144504 -389.452593907 -389.452593907 Force two-norm initial, final = 0.470352 2.37523e-06 Force max component initial, final = 0.443252 2.10477e-06 Final line search alpha, max atom move = 1 2.10477e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3729 | 0.3729 | 0.3729 | 0.0 | 77.84 Neigh | 0.039868 | 0.039868 | 0.039868 | 0.0 | 8.32 Comm | 0.017028 | 0.017028 | 0.017028 | 0.0 | 3.55 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.13 Other | | 0.04855 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980625 -389.41962 -389.41962 -120.2803 -129.72269 7.7013323 -238.81955 -389.41962 0 980700 -389.41997 -389.41997 -0.60404932 0.073103328 0.99686188 -2.8821132 -389.41997 0 980800 -389.41999 -389.41999 0.025090774 -0.040182801 0.18262805 -0.067172928 -389.41999 0 980900 -389.41999 -389.41999 -0.01746578 0.035098899 -0.0066329675 -0.08086327 -389.41999 0 981000 -389.41999 -389.41999 0.085290309 0.10933051 0.11654382 0.029996596 -389.41999 0 981100 -389.41999 -389.41999 0.00057747507 0.00024207636 0.00022413701 0.0012662118 -389.41999 0 981200 -389.41999 -389.41999 -8.7632629e-05 -5.8079066e-05 -9.2841872e-05 -0.00011197695 -389.41999 0 981300 -389.41999 -389.41999 4.0144546e-07 3.4860029e-06 -6.5526359e-07 -1.6264029e-06 -389.41999 0 981400 -389.41999 -389.41999 2.2806354e-09 2.8866976e-08 -2.8828138e-08 6.8030689e-09 -389.41999 0 981500 -389.41999 -389.41999 4.7119114e-11 8.6653348e-10 -1.2689809e-09 5.4380472e-10 -389.41999 0 981524 -389.41999 -389.41999 1.3453484e-09 3.2178768e-09 1.5601749e-09 -7.4200634e-10 -389.41999 0 Loop time of 0.749565 on 1 procs for 899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419621398 -389.419988537 -389.419988537 Force two-norm initial, final = 0.32513 5.10602e-12 Force max component initial, final = 0.283827 3.82365e-12 Final line search alpha, max atom move = 1 3.82365e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62181 | 0.62181 | 0.62181 | 0.0 | 82.96 Neigh | 0.021342 | 0.021342 | 0.021342 | 0.0 | 2.85 Comm | 0.024646 | 0.024646 | 0.024646 | 0.0 | 3.29 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.13 Other | | 0.08058 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981524 -389.36095 -389.36095 -2.925005 -91.336121 0.61405797 81.947048 -389.36095 0 981600 -389.3617 -389.3617 -1.3045515 -0.9290296 -1.2394278 -1.745197 -389.3617 0 981700 -389.3617 -389.3617 0.091502324 0.12644646 0.084503195 0.063557321 -389.3617 0 981800 -389.3617 -389.3617 -0.00015713498 -0.00034390788 -5.7183912e-05 -7.0313147e-05 -389.3617 0 981900 -389.3617 -389.3617 -1.8094793e-07 2.2091311e-06 -1.7809423e-06 -9.7103266e-07 -389.3617 0 982000 -389.3617 -389.3617 3.2029931e-08 -2.9138324e-07 -3.7222247e-07 7.596955e-07 -389.3617 0 982100 -389.3617 -389.3617 1.9068589e-09 -9.5302942e-10 -1.0706472e-08 1.7380078e-08 -389.3617 0 982155 -389.3617 -389.3617 5.0872442e-09 5.4226808e-09 5.5566647e-09 4.2823869e-09 -389.3617 0 Loop time of 0.539614 on 1 procs for 631 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360945834 -389.361703666 -389.361703666 Force two-norm initial, final = 0.180266 1.06165e-11 Force max component initial, final = 0.108527 6.60217e-12 Final line search alpha, max atom move = 1 6.60217e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44723 | 0.44723 | 0.44723 | 0.0 | 82.88 Neigh | 0.015455 | 0.015455 | 0.015455 | 0.0 | 2.86 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 3.30 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.14 Other | | 0.05823 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982155 -389.27466 -389.27466 132.29784 -10.114812 8.9276485 398.0807 -389.27466 0 982200 -389.27775 -389.27775 2.9945662 -7.5160546 0.75949287 15.74026 -389.27775 0 982300 -389.27785 -389.27785 0.060710773 0.14984478 0.59883753 -0.56654999 -389.27785 0 982400 -389.27785 -389.27785 0.011103343 -0.014194946 -0.15345957 0.20096455 -389.27785 0 982500 -389.27785 -389.27785 0.058399683 0.16208656 0.057064945 -0.04395246 -389.27785 0 982600 -389.27786 -389.27786 -0.12727637 -0.15385918 -0.14016822 -0.087801719 -389.27786 0 982700 -389.27786 -389.27786 -0.0023412957 -0.0066369093 0.002336451 -0.002723429 -389.27786 0 982800 -389.27786 -389.27786 -0.0088342698 -0.0087509807 -0.0078004281 -0.0099514007 -389.27786 0 982900 -389.27786 -389.27786 -0.0013456729 -0.0012913533 -0.00047112368 -0.0022745418 -389.27786 0 983000 -389.27786 -389.27786 1.3028155e-05 1.3620512e-05 1.2772597e-05 1.2691354e-05 -389.27786 0 983100 -389.27786 -389.27786 -3.8714069e-08 -2.5560357e-08 -2.1341663e-07 1.2283478e-07 -389.27786 0 983182 -389.27786 -389.27786 4.593731e-09 9.1820286e-09 -2.2121662e-08 2.6720827e-08 -389.27786 0 Loop time of 0.889795 on 1 procs for 1027 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274655376 -389.277855026 -389.277855026 Force two-norm initial, final = 0.513642 4.33417e-11 Force max component initial, final = 0.473018 3.17451e-11 Final line search alpha, max atom move = 1 3.17451e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73014 | 0.73014 | 0.73014 | 0.0 | 82.06 Neigh | 0.033045 | 0.033045 | 0.033045 | 0.0 | 3.71 Comm | 0.030183 | 0.030183 | 0.030183 | 0.0 | 3.39 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.13 Other | | 0.09502 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983182 -389.17046 -389.17046 258.49137 94.810951 50.293947 630.36921 -389.17046 0 983200 -389.17544 -389.17544 -15.236095 -27.49306 -27.617389 9.4021659 -389.17544 0 983300 -389.17594 -389.17594 -1.5102723 -2.5012541 -0.54162623 -1.4879367 -389.17594 0 983400 -389.17595 -389.17595 0.6466436 0.62730226 -0.030221488 1.34285 -389.17595 0 983500 -389.17595 -389.17595 0.014875644 -0.025467755 -0.0017638932 0.071858579 -389.17595 0 983600 -389.17595 -389.17595 -0.47820824 -0.47626315 -0.5199184 -0.43844317 -389.17595 0 983700 -389.17595 -389.17595 -0.0097296233 -0.0065640455 -0.011536377 -0.011088447 -389.17595 0 983800 -389.17595 -389.17595 -0.0045839458 -0.0058891228 -0.0036892448 -0.0041734697 -389.17595 0 983900 -389.17595 -389.17595 -0.00026445693 -0.00045327465 -8.8063157e-05 -0.00025203298 -389.17595 0 983967 -389.17595 -389.17595 -5.8147896e-07 -1.6370788e-05 1.7494694e-05 -2.8683421e-06 -389.17595 0 Loop time of 0.671714 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.170456475 -389.175948574 -389.175948574 Force two-norm initial, final = 0.805723 4.2296e-08 Force max component initial, final = 0.749219 2.0799e-08 Final line search alpha, max atom move = 1 2.0799e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5399 | 0.5399 | 0.5399 | 0.0 | 80.38 Neigh | 0.038109 | 0.038109 | 0.038109 | 0.0 | 5.67 Comm | 0.022799 | 0.022799 | 0.022799 | 0.0 | 3.39 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.13 Other | | 0.06989 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983967 -389.0575 -389.0575 362.86507 240.86653 98.917226 748.81145 -389.0575 0 984000 -389.06465 -389.06465 -14.073109 -13.307697 -15.536914 -13.374715 -389.06465 0 984100 -389.06499 -389.06499 -0.11871365 -0.82724497 -0.13957115 0.61067516 -389.06499 0 984200 -389.06501 -389.06501 -0.053320768 -0.10638078 0.04712845 -0.10070997 -389.06501 0 984300 -389.06501 -389.06501 -0.4826417 -0.4423354 -0.61307571 -0.39251398 -389.06501 0 984400 -389.06501 -389.06501 8.0491276e-05 -0.00097420008 -0.0014837513 0.0026994252 -389.06501 0 984417 -389.06501 -389.06501 0.014460311 0.0030874344 0.0079216316 0.032371867 -389.06501 0 Loop time of 0.391905 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057500279 -389.065010689 -389.065010689 Force two-norm initial, final = 0.994067 4.0102e-05 Force max component initial, final = 0.890302 3.84904e-05 Final line search alpha, max atom move = 1 3.84904e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31149 | 0.31149 | 0.31149 | 0.0 | 79.48 Neigh | 0.025337 | 0.025337 | 0.025337 | 0.0 | 6.47 Comm | 0.013571 | 0.013571 | 0.013571 | 0.0 | 3.46 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.12 Other | | 0.04091 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984417 -388.9454 -388.9454 430.68397 313.63423 124.89007 853.5276 -388.9454 0 984500 -388.95445 -388.95445 -7.5706921 -15.224845 -2.9502206 -4.5370109 -388.95445 0 984600 -388.95456 -388.95456 -0.1937232 -2.5736728 2.4053163 -0.41281309 -388.95456 0 984700 -388.95456 -388.95456 -0.1935934 -0.12014914 -0.33393921 -0.12669185 -388.95456 0 984800 -388.95456 -388.95456 0.0060988362 0.005994054 0.0093318059 0.0029706488 -388.95456 0 984900 -388.95456 -388.95456 0.0026082843 0.0034546078 0.0012979944 0.0030722508 -388.95456 0 984967 -388.95456 -388.95456 0.00023162185 0.00020957768 0.00018750413 0.00029778374 -388.95456 0 Loop time of 0.472425 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.945402125 -388.95455735 -388.95455735 Force two-norm initial, final = 1.14357 4.88534e-07 Force max component initial, final = 1.01531 3.54247e-07 Final line search alpha, max atom move = 1 3.54247e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38127 | 0.38127 | 0.38127 | 0.0 | 80.71 Neigh | 0.024184 | 0.024184 | 0.024184 | 0.0 | 5.12 Comm | 0.016319 | 0.016319 | 0.016319 | 0.0 | 3.45 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.13 Other | | 0.04992 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984967 -388.83821 -388.83821 411.15201 270.14296 96.470264 866.8428 -388.83821 0 985000 -388.84722 -388.84722 -123.30653 -11.586016 -147.01667 -211.31692 -388.84722 0 985100 -388.84771 -388.84771 -3.2086498 0.30871835 -8.7667362 -1.1679315 -388.84771 0 985200 -388.84776 -388.84776 0.15463757 0.14113121 0.022336362 0.30044515 -388.84776 0 985300 -388.84776 -388.84776 0.069528562 -0.048378929 0.013927629 0.24303699 -388.84776 0 985400 -388.84776 -388.84776 -0.31761536 -0.38640101 -0.25539784 -0.31104723 -388.84776 0 985500 -388.84776 -388.84776 0.001633687 0.0046444895 -0.0014453672 0.0017019387 -388.84776 0 985600 -388.84776 -388.84776 -0.00020878197 -0.00015593167 -0.00029814157 -0.00017227266 -388.84776 0 985700 -388.84776 -388.84776 5.7293764e-05 5.939981e-05 5.7803945e-05 5.4677539e-05 -388.84776 0 985800 -388.84776 -388.84776 5.411995e-09 3.1482732e-08 -9.6648548e-09 -5.5818922e-09 -388.84776 0 985887 -388.84776 -388.84776 4.8709719e-09 5.8179076e-09 4.5398334e-09 4.2551747e-09 -388.84776 0 Loop time of 0.757163 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.838210918 -388.847757039 -388.847757039 Force two-norm initial, final = 1.13688 1.03402e-11 Force max component initial, final = 1.03176 6.92942e-12 Final line search alpha, max atom move = 1 6.92942e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61533 | 0.61533 | 0.61533 | 0.0 | 81.27 Neigh | 0.035634 | 0.035634 | 0.035634 | 0.0 | 4.71 Comm | 0.025669 | 0.025669 | 0.025669 | 0.0 | 3.39 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.13 Other | | 0.07937 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985887 -388.73731 -388.73731 439.75094 312.61477 119.41953 887.21852 -388.73731 0 985900 -388.74609 -388.74609 5.3193535 16.746594 0.10178871 -0.89032265 -388.74609 0 986000 -388.74854 -388.74854 -0.17214302 -3.5682724 1.2716803 1.7801631 -388.74854 0 986100 -388.74856 -388.74856 -0.077859533 -0.15232399 -0.031765837 -0.049488769 -388.74856 0 986200 -388.74856 -388.74856 -0.47633289 -0.16789068 -0.33326722 -0.92784078 -388.74856 0 986300 -388.74856 -388.74856 -0.00028751179 0.01623723 0.0018174056 -0.018917171 -388.74856 0 986400 -388.74856 -388.74856 0.00039708506 -0.0081358018 0.0025492864 0.0067777706 -388.74856 0 986454 -388.74856 -388.74856 0.00040305527 0.00039440082 0.00064463877 0.00017012621 -388.74856 0 Loop time of 0.50624 on 1 procs for 567 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 = -388.737311095 -388.748563721 -388.748563721 Force two-norm initial, final = 1.17673 9.50187e-07 Force max component initial, final = 1.05665 7.68367e-07 Final line search alpha, max atom move = 1 7.68367e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39651 | 0.39651 | 0.39651 | 0.0 | 78.33 Neigh | 0.038397 | 0.038397 | 0.038397 | 0.0 | 7.58 Comm | 0.017822 | 0.017822 | 0.017822 | 0.0 | 3.52 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.04 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.12 Other | | 0.05271 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986454 -388.75737 -388.75737 8.5035874 27.209183 21.80005 -23.49847 -388.75737 0 986500 -388.7574 -388.7574 -0.62084012 0.15704401 -1.5278461 -0.49171823 -388.7574 0 986600 -388.7574 -388.7574 -0.4455145 -1.5282057 -0.56394518 0.75560742 -388.7574 0 986700 -388.7574 -388.7574 -0.3535437 0.1616812 -1.1585533 -0.063758986 -388.7574 0 986800 -388.7574 -388.7574 -0.20998159 0.098619584 -0.62913483 -0.09942954 -388.7574 0 986900 -388.7574 -388.7574 -0.0091381543 -0.011153677 -0.0013776924 -0.014883094 -388.7574 0 987000 -388.7574 -388.7574 5.3883026e-05 -0.0001896195 0.00018106849 0.0001702001 -388.7574 0 987100 -388.7574 -388.7574 -2.0345732e-06 -3.221154e-06 5.9337782e-06 -8.8163437e-06 -388.7574 0 987200 -388.7574 -388.7574 3.8673187e-08 2.4145432e-08 5.6343484e-08 3.5530645e-08 -388.7574 0 987249 -388.7574 -388.7574 4.4224071e-10 -2.967421e-09 -2.9404315e-10 4.5881863e-09 -388.7574 0 Loop time of 0.647263 on 1 procs for 795 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 = -388.757373081 -388.757404687 -388.757404687 Force two-norm initial, final = 0.053037 1.10726e-11 Force max component initial, final = 0.032431 5.46896e-12 Final line search alpha, max atom move = 1 5.46896e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5453 | 0.5453 | 0.5453 | 0.0 | 84.25 Neigh | 0.0087662 | 0.0087662 | 0.0087662 | 0.0 | 1.35 Comm | 0.021183 | 0.021183 | 0.021183 | 0.0 | 3.27 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.13 Other | | 0.071 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987249 -388.66523 -388.66523 473.17241 394.86722 187.14315 837.50685 -388.66523 0 987300 -388.67815 -388.67815 -102.49278 -85.078529 -149.09638 -73.303412 -388.67815 0 987400 -388.67904 -388.67904 -1.7398388 -6.5316951 7.7979877 -6.4858092 -388.67904 0 987500 -388.67908 -388.67908 -2.9566707 -3.0886552 -3.0132888 -2.7680682 -388.67908 0 987600 -388.67908 -388.67908 -0.18473299 0.14636737 -0.48260527 -0.21796109 -388.67908 0 987700 -388.67908 -388.67908 0.0017439837 0.0027661795 0.0022499958 0.00021577577 -388.67908 0 987800 -388.67908 -388.67908 3.2158374e-05 -2.2862351e-06 -1.2628583e-05 0.00011138994 -388.67908 0 987900 -388.67908 -388.67908 9.2251534e-06 2.1233749e-05 2.8820487e-05 -2.2378775e-05 -388.67908 0 988000 -388.67908 -388.67908 -5.5338045e-08 -6.6439167e-08 -4.6112529e-08 -5.3462439e-08 -388.67908 0 988011 -388.67908 -388.67908 -6.0568834e-07 -3.5871444e-07 -1.8443069e-06 3.8595626e-07 -388.67908 0 Loop time of 0.646485 on 1 procs for 762 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 = -388.665231835 -388.679084373 -388.679084373 Force two-norm initial, final = 1.16742 2.29662e-09 Force max component initial, final = 0.998223 2.201e-09 Final line search alpha, max atom move = 1 2.201e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51536 | 0.51536 | 0.51536 | 0.0 | 79.72 Neigh | 0.04144 | 0.04144 | 0.04144 | 0.0 | 6.41 Comm | 0.022192 | 0.022192 | 0.022192 | 0.0 | 3.43 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.14 Other | | 0.06644 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988011 -388.6163 -388.6163 402.56995 396.22073 203.75617 607.73295 -388.6163 0 988100 -388.63149 -388.63149 -9.207084 -1.8660107 -7.6132057 -18.142036 -388.63149 0 988200 -388.6324 -388.6324 -1.9570123 -4.8821471 4.1241967 -5.1130867 -388.6324 0 988300 -388.63243 -388.63243 0.83052932 -0.61557079 0.78285533 2.3243034 -388.63243 0 988400 -388.63244 -388.63244 1.120965 3.2339159 -0.17100657 0.29998573 -388.63244 0 988500 -388.63244 -388.63244 -0.12941108 -0.058565744 -0.15453825 -0.17512925 -388.63244 0 988569 -388.63244 -388.63244 -0.00088287123 -0.00086771353 -0.0011446007 -0.00063629949 -388.63244 0 Loop time of 0.522225 on 1 procs for 558 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 = -388.616298405 -388.632439058 -388.632439058 Force two-norm initial, final = 0.931283 4.63823e-06 Force max component initial, final = 0.725253 1.3686e-06 Final line search alpha, max atom move = 1 1.3686e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3825 | 0.3825 | 0.3825 | 0.0 | 73.25 Neigh | 0.068953 | 0.068953 | 0.068953 | 0.0 | 13.20 Comm | 0.019663 | 0.019663 | 0.019663 | 0.0 | 3.77 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.13 Other | | 0.05036 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 167 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988569 -388.59962 -388.59962 337.01415 361.47757 118.21549 531.34939 -388.59962 0 988600 -388.60929 -388.60929 4.5141255 7.498408 -4.1932073 10.237176 -388.60929 0 988700 -388.61374 -388.61374 -15.218362 -15.426864 -15.637002 -14.591222 -388.61374 0 988800 -388.61426 -388.61426 -9.0722277 -5.4501131 -8.6930715 -13.073498 -388.61426 0 988900 -388.61427 -388.61427 -0.79093387 -0.6341729 -0.75172077 -0.98690794 -388.61427 0 989000 -388.61427 -388.61427 0.47366303 0.60733828 0.26411896 0.54953186 -388.61427 0 989100 -388.61427 -388.61427 0.052203794 0.040491465 0.12860013 -0.012480215 -388.61427 0 989200 -388.61427 -388.61427 -0.00086740407 0.0005145379 -0.0017930004 -0.0013237497 -388.61427 0 989300 -388.61427 -388.61427 -0.00095362908 -0.0010102244 -0.00088841641 -0.00096224637 -388.61427 0 989400 -388.61427 -388.61427 -9.0299568e-07 -9.0376373e-07 -2.8957178e-06 1.0904945e-06 -388.61427 0 989500 -388.61427 -388.61427 4.206687e-07 3.2254386e-07 1.5169585e-06 -5.7749627e-07 -388.61427 0 989600 -388.61427 -388.61427 -3.5177889e-08 3.723915e-08 1.1129275e-08 -1.5390209e-07 -388.61427 0 989700 -388.61427 -388.61427 -1.861905e-08 1.4416685e-08 -7.6609607e-09 -6.2612874e-08 -388.61427 0 989741 -388.61427 -388.61427 -1.9185146e-09 -7.9816293e-09 -5.23677e-09 7.4628556e-09 -388.61427 0 Loop time of 1.00729 on 1 procs for 1172 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599624717 -388.614269864 -388.614269864 Force two-norm initial, final = 0.804412 1.64831e-11 Force max component initial, final = 0.635179 9.55835e-12 Final line search alpha, max atom move = 1 9.55835e-12 Iterations, force evaluations = 1172 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80085 | 0.80085 | 0.80085 | 0.0 | 79.51 Neigh | 0.06541 | 0.06541 | 0.06541 | 0.0 | 6.49 Comm | 0.034925 | 0.034925 | 0.034925 | 0.0 | 3.47 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.03 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.13 Other | | 0.1045 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 172 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989741 -388.61383 -388.61383 486.54606 538.41759 169.53283 751.68775 -388.61383 0 989800 -388.63036 -388.63036 5.7445849 15.461644 -3.5562646 5.3283748 -388.63036 0 989900 -388.63246 -388.63246 2.1398246 5.5056177 -1.3101563 2.2240124 -388.63246 0 990000 -388.63257 -388.63257 1.9134337 1.1194485 2.6817247 1.939128 -388.63257 0 990100 -388.63257 -388.63257 0.020558851 0.10971546 0.072245551 -0.12028446 -388.63257 0 990200 -388.63257 -388.63257 0.2046741 0.23224699 0.22041189 0.16136341 -388.63257 0 990300 -388.63257 -388.63257 -0.0053739029 -0.050011657 -0.060732434 0.094622382 -388.63257 0 990400 -388.63257 -388.63257 -0.16478829 -0.21019633 -0.114535 -0.16963354 -388.63257 0 990500 -388.63257 -388.63257 -0.0065360792 -0.0006617196 -0.020717455 0.0017709376 -388.63257 0 990527 -388.63257 -388.63257 -0.011563118 -0.013619359 -0.0094533257 -0.011616669 -388.63257 0 Loop time of 0.674083 on 1 procs for 786 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613833199 -388.632569173 -388.632569173 Force two-norm initial, final = 1.14092 3.09419e-05 Force max component initial, final = 0.900263 1.63355e-05 Final line search alpha, max atom move = 1 1.63355e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54075 | 0.54075 | 0.54075 | 0.0 | 80.22 Neigh | 0.038383 | 0.038383 | 0.038383 | 0.0 | 5.69 Comm | 0.023018 | 0.023018 | 0.023018 | 0.0 | 3.41 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.14 Other | | 0.07086 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 99 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990527 -388.65283 -388.65283 189.70907 219.62622 63.910138 285.59085 -388.65283 0 990600 -388.65436 -388.65436 -20.849415 -35.275499 -2.2466896 -25.026057 -388.65436 0 990700 -388.65439 -388.65439 -0.22674779 -0.02082888 -1.7268297 1.0674153 -388.65439 0 990800 -388.65439 -388.65439 -0.17846687 0.019596298 -0.24440972 -0.3105872 -388.65439 0 990900 -388.65439 -388.65439 -0.031774502 -0.35633881 0.12196715 0.13904815 -388.65439 0 991000 -388.65439 -388.65439 -0.071067195 -0.11627158 0.011842827 -0.10877283 -388.65439 0 991100 -388.65439 -388.65439 -0.027497735 -0.027523316 -0.031999498 -0.02297039 -388.65439 0 991200 -388.65439 -388.65439 -0.043742808 -0.040079278 -0.055255341 -0.035893807 -388.65439 0 991269 -388.65439 -388.65439 0.034321563 0.03207459 0.041360806 0.029529293 -388.65439 0 Loop time of 0.62063 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65282564 -388.654391015 -388.654391015 Force two-norm initial, final = 0.445982 9.3396e-05 Force max component initial, final = 0.342701 4.96584e-05 Final line search alpha, max atom move = 1 4.96584e-05 Iterations, force evaluations = 742 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50542 | 0.50542 | 0.50542 | 0.0 | 81.44 Neigh | 0.025321 | 0.025321 | 0.025321 | 0.0 | 4.08 Comm | 0.021568 | 0.021568 | 0.021568 | 0.0 | 3.48 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.15 Other | | 0.06728 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991269 -388.66713 -388.66713 111.9082 132.02448 38.539361 165.16077 -388.66713 0 991300 -388.66754 -388.66754 14.686583 35.187717 -19.562458 28.434491 -388.66754 0 991400 -388.6676 -388.6676 1.1799499 0.80363923 1.120451 1.6157595 -388.6676 0 991500 -388.66761 -388.66761 1.2069948 0.82080675 1.9749495 0.82522825 -388.66761 0 991600 -388.66761 -388.66761 0.74876103 0.80905684 0.36203898 1.0751873 -388.66761 0 991700 -388.66761 -388.66761 -0.10783538 -0.11921869 -0.10031674 -0.10397072 -388.66761 0 991800 -388.66761 -388.66761 -0.0019992272 -0.0066723906 -0.0017062245 0.0023809334 -388.66761 0 991900 -388.66761 -388.66761 -7.5652227e-05 -2.7927448e-05 0.0015664075 -0.0017654367 -388.66761 0 992000 -388.66761 -388.66761 -0.0010815481 -0.0026742722 0.00095994931 -0.0015303215 -388.66761 0 992100 -388.66761 -388.66761 -5.0442017e-08 -1.6285503e-08 3.0458551e-08 -1.654991e-07 -388.66761 0 992182 -388.66761 -388.66761 6.689584e-09 8.4786261e-09 4.5854415e-10 1.1131582e-08 -388.66761 0 Loop time of 0.726202 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.667133844 -388.667605793 -388.667605793 Force two-norm initial, final = 0.261817 3.59673e-11 Force max component initial, final = 0.198282 1.33648e-11 Final line search alpha, max atom move = 1 1.33648e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60183 | 0.60183 | 0.60183 | 0.0 | 82.87 Neigh | 0.020003 | 0.020003 | 0.020003 | 0.0 | 2.75 Comm | 0.024357 | 0.024357 | 0.024357 | 0.0 | 3.35 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.14 Other | | 0.07882 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992182 -388.66918 -388.66918 14.384345 16.991977 5.0274116 21.133645 -388.66918 0 992200 -388.66918 -388.66918 -5.0992 -9.4502906 -2.6264017 -3.2209078 -388.66918 0 992300 -388.66919 -388.66919 0.0011365254 0.045090171 -0.033068625 -0.0086119698 -388.66919 0 992400 -388.66919 -388.66919 -6.2079628e-05 0.0009896425 -0.00082596221 -0.00034991917 -388.66919 0 992500 -388.66919 -388.66919 1.424909e-05 3.5132265e-05 1.5808355e-05 -8.1933493e-06 -388.66919 0 992596 -388.66919 -388.66919 -7.1093146e-08 -2.3443275e-07 -4.8106141e-07 5.0221472e-07 -388.66919 0 Loop time of 0.314856 on 1 procs for 414 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.669179222 -388.669186781 -388.669186781 Force two-norm initial, final = 0.0335968 9.07225e-10 Force max component initial, final = 0.0253783 6.0309e-10 Final line search alpha, max atom move = 1 6.0309e-10 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26939 | 0.26939 | 0.26939 | 0.0 | 85.56 Neigh | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.19 Comm | 0.010117 | 0.010117 | 0.010117 | 0.0 | 3.21 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.03 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.13 Other | | 0.03428 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 992596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992596 -388.65844 -388.65844 -85.558195 -102.76206 -29.284084 -124.62844 -388.65844 0 992600 -388.65851 -388.65851 -180.29818 -137.64466 -238.41504 -164.83483 -388.65851 0 992700 -388.65872 -388.65872 -0.70067675 -0.90339482 -0.52884999 -0.66978545 -388.65872 0 992800 -388.65872 -388.65872 0.0001986855 0.042288551 0.017705533 -0.059398028 -388.65872 0 992900 -388.65872 -388.65872 0.0067897264 0.0061955592 0.0075033202 0.0066702997 -388.65872 0 992910 -388.65872 -388.65872 -0.00010530212 -0.00018899548 -0.00021761539 9.0704502e-05 -388.65872 0 Loop time of 0.263703 on 1 procs for 314 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.658444623 -388.658723822 -388.658723822 Force two-norm initial, final = 0.199914 2.56462e-06 Force max component initial, final = 0.149665 5.58134e-07 Final line search alpha, max atom move = 1 5.58134e-07 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2153 | 0.2153 | 0.2153 | 0.0 | 81.64 Neigh | 0.010858 | 0.010858 | 0.010858 | 0.0 | 4.12 Comm | 0.00893 | 0.00893 | 0.00893 | 0.0 | 3.39 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.14 Other | | 0.02818 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992910 -388.6376 -388.6376 -163.78239 -195.2884 -55.335088 -240.72368 -388.6376 0 993000 -388.6387 -388.6387 -3.1551214 -8.6143628 18.18181 -19.032811 -388.6387 0 993100 -388.63874 -388.63874 0.44947145 1.6485689 -0.44210019 0.14194566 -388.63874 0 993200 -388.63874 -388.63874 -0.43671968 -0.13255986 -0.66560001 -0.51199915 -388.63874 0 993300 -388.63874 -388.63874 -0.069627916 -0.033513093 -0.080585795 -0.09478486 -388.63874 0 993400 -388.63874 -388.63874 0.018515348 -0.027147011 0.01436365 0.068329406 -388.63874 0 993500 -388.63874 -388.63874 0.038621793 0.05557103 0.070152051 -0.0098577039 -388.63874 0 993600 -388.63874 -388.63874 0.026738071 0.050916212 0.039301348 -0.010003349 -388.63874 0 993700 -388.63874 -388.63874 0.0010704822 0.0013667192 0.00088298521 0.00096174231 -388.63874 0 993800 -388.63874 -388.63874 8.7496449e-07 -6.3948903e-07 9.3443614e-07 2.3299464e-06 -388.63874 0 993822 -388.63874 -388.63874 2.8793129e-08 2.1471378e-06 -4.8915511e-07 -1.5716033e-06 -388.63874 0 Loop time of 0.78288 on 1 procs for 912 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 = -388.637595964 -388.638737274 -388.638737274 Force two-norm initial, final = 0.383516 4.4922e-09 Force max component initial, final = 0.289024 2.57727e-09 Final line search alpha, max atom move = 1 2.57727e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63883 | 0.63883 | 0.63883 | 0.0 | 81.60 Neigh | 0.03307 | 0.03307 | 0.03307 | 0.0 | 4.22 Comm | 0.026251 | 0.026251 | 0.026251 | 0.0 | 3.35 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.14 Other | | 0.08348 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993822 -388.61142 -388.61142 -272.03842 -367.79007 -73.077703 -375.24748 -388.61142 0 993900 -388.61496 -388.61496 -33.683712 -64.864415 46.209249 -82.395969 -388.61496 0 994000 -388.61528 -388.61528 -4.0628009 2.6908523 -11.440795 -3.4384604 -388.61528 0 994100 -388.61528 -388.61528 -2.6077605 -3.4787552 -5.3155291 0.97100276 -388.61528 0 994200 -388.61529 -388.61529 0.43262739 -0.2289075 1.5613691 -0.034579407 -388.61529 0 994300 -388.61529 -388.61529 0.16950549 0.078669661 0.32689709 0.10294971 -388.61529 0 994400 -388.61529 -388.61529 0.034855332 0.009268644 0.057955318 0.037342035 -388.61529 0 994500 -388.61529 -388.61529 0.0010319482 0.0023826526 -0.0002922605 0.0010054525 -388.61529 0 994562 -388.61529 -388.61529 -4.258942e-05 0.00011303133 0.00077818238 -0.001018982 -388.61529 0 Loop time of 0.649122 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.611416743 -388.615288737 -388.615288737 Force two-norm initial, final = 0.644889 1.64707e-06 Force max component initial, final = 0.45035 1.22255e-06 Final line search alpha, max atom move = 1 1.22255e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50984 | 0.50984 | 0.50984 | 0.0 | 78.54 Neigh | 0.049601 | 0.049601 | 0.049601 | 0.0 | 7.64 Comm | 0.02264 | 0.02264 | 0.02264 | 0.0 | 3.49 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.13 Other | | 0.06603 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994562 -388.59823 -388.59823 -408.50841 -502.11655 -180.77255 -542.63613 -388.59823 0 994600 -388.60958 -388.60958 -418.64169 -473.15091 -501.4039 -281.37026 -388.60958 0 994700 -388.62145 -388.62145 -64.637796 128.87463 81.537803 -404.32582 -388.62145 0 994800 -388.62422 -388.62422 -8.9274511 -0.63030782 -2.3839744 -23.768071 -388.62422 0 994900 -388.62431 -388.62431 -6.5165487 -6.284589 -7.1322872 -6.1327698 -388.62431 0 995000 -388.62432 -388.62432 0.13853412 0.23682109 0.069189526 0.10959175 -388.62432 0 995100 -388.62433 -388.62433 -0.28101458 -0.32780178 -0.44996669 -0.06527528 -388.62433 0 995200 -388.62433 -388.62433 -0.034246649 -0.019813022 -0.04900891 -0.033918016 -388.62433 0 995300 -388.62433 -388.62433 -0.021051774 -0.28066257 0.072512567 0.14499468 -388.62433 0 995400 -388.62433 -388.62433 -0.00045734084 -0.00058225374 -0.00066345251 -0.00012631627 -388.62433 0 995500 -388.62433 -388.62433 -2.080607e-07 -5.8146337e-07 1.7849063e-06 -1.8276251e-06 -388.62433 0 995549 -388.62433 -388.62433 1.8912559e-07 3.3161735e-07 3.900788e-07 -1.5431938e-07 -388.62433 0 Loop time of 0.921859 on 1 procs for 987 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598230075 -388.624326179 -388.624326179 Force two-norm initial, final = 0.925596 4.39754e-09 Force max component initial, final = 0.650634 9.89063e-10 Final line search alpha, max atom move = 1 9.89063e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67618 | 0.67618 | 0.67618 | 0.0 | 73.35 Neigh | 0.12238 | 0.12238 | 0.12238 | 0.0 | 13.28 Comm | 0.034012 | 0.034012 | 0.034012 | 0.0 | 3.69 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.03 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.13 Other | | 0.08784 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 312 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995549 -388.65484 -388.65484 -407.57708 -369.69003 -132.63402 -720.4072 -388.65484 0 995600 -388.667 -388.667 1.7283965 10.592831 -0.12574239 -5.2818987 -388.667 0 995700 -388.66782 -388.66782 -5.4110173 -4.8276198 4.3846066 -15.790039 -388.66782 0 995800 -388.66793 -388.66793 2.2011452 6.9345848 1.573494 -1.9046431 -388.66793 0 995900 -388.66794 -388.66794 -0.084265928 0.23796954 -0.4024234 -0.088343928 -388.66794 0 996000 -388.66794 -388.66794 0.28954372 0.28173507 0.2911298 0.2957663 -388.66794 0 996100 -388.66794 -388.66794 -0.00087470956 -0.0018189761 -0.00079789855 -7.2539897e-06 -388.66794 0 996200 -388.66794 -388.66794 -4.3362454e-05 -0.00010588221 9.6327406e-05 -0.00012053255 -388.66794 0 996250 -388.66794 -388.66794 0.00011511885 0.00033793166 0.00014619166 -0.00013876676 -388.66794 0 Loop time of 0.610674 on 1 procs for 701 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65483659 -388.667942077 -388.667942077 Force two-norm initial, final = 1.00394 4.72058e-07 Force max component initial, final = 0.86116 4.035e-07 Final line search alpha, max atom move = 1 4.035e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47613 | 0.47613 | 0.47613 | 0.0 | 77.97 Neigh | 0.050873 | 0.050873 | 0.050873 | 0.0 | 8.33 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 3.54 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.12 Other | | 0.06116 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996250 -388.72239 -388.72239 -486.91519 -410.05361 -223.67001 -827.02195 -388.72239 0 996300 -388.73627 -388.73627 46.393571 42.748643 14.29056 82.141509 -388.73627 0 996400 -388.73809 -388.73809 -18.66833 -14.099515 1.0332313 -42.938706 -388.73809 0 996500 -388.7382 -388.7382 -0.35840743 0.40422895 -0.943026 -0.53642522 -388.7382 0 996600 -388.7382 -388.7382 0.44095845 0.76172737 1.9186223 -1.3574743 -388.7382 0 996700 -388.7382 -388.7382 -1.2417813 -1.1778921 -1.6115727 -0.93587917 -388.7382 0 996800 -388.7382 -388.7382 -0.01551299 -0.062401504 0.00022516848 0.015637364 -388.7382 0 996884 -388.7382 -388.7382 -0.0013073099 0.0047949952 0.014173458 -0.022890383 -388.7382 0 Loop time of 0.578044 on 1 procs for 634 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 = -388.722389961 -388.738200951 -388.738200951 Force two-norm initial, final = 1.16289 3.34024e-05 Force max component initial, final = 0.987487 2.73337e-05 Final line search alpha, max atom move = 1 2.73337e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43315 | 0.43315 | 0.43315 | 0.0 | 74.93 Neigh | 0.067067 | 0.067067 | 0.067067 | 0.0 | 11.60 Comm | 0.020949 | 0.020949 | 0.020949 | 0.0 | 3.62 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.13 Other | | 0.05604 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 169 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996884 -388.82052 -388.82052 -347.62925 -294.94715 -180.52885 -567.41173 -388.82052 0 996900 -388.82871 -388.82871 -90.041128 -180.2321 46.909614 -136.8009 -388.82871 0 997000 -388.83108 -388.83108 -5.2217451 -1.4838727 -11.32118 -2.8601825 -388.83108 0 997100 -388.83112 -388.83112 -1.6520964 -1.4990811 -1.936499 -1.5207092 -388.83112 0 997200 -388.83112 -388.83112 -0.85808853 -0.9287003 -1.9305498 0.28498453 -388.83112 0 997300 -388.83112 -388.83112 0.10669106 0.69393894 0.17613671 -0.55000246 -388.83112 0 997400 -388.83112 -388.83112 -0.18997706 -0.22935497 -0.1415018 -0.19907442 -388.83112 0 997500 -388.83112 -388.83112 -0.033310451 -0.03331176 -0.056161324 -0.010458269 -388.83112 0 997600 -388.83112 -388.83112 0.00018393642 0.0036398552 -0.0070105164 0.0039224704 -388.83112 0 997700 -388.83112 -388.83112 -1.5350901e-06 -0.00012665143 4.0842787e-05 8.1203371e-05 -388.83112 0 997800 -388.83112 -388.83112 5.6074205e-06 9.4088621e-06 -1.0103873e-05 1.7517272e-05 -388.83112 0 997900 -388.83112 -388.83112 5.0624596e-06 4.6571927e-06 5.8634488e-06 4.6667372e-06 -388.83112 0 997957 -388.83112 -388.83112 3.8247853e-08 2.5225237e-07 8.7576211e-08 -2.2508502e-07 -388.83112 0 Loop time of 0.944161 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.820519936 -388.831122317 -388.831122317 Force two-norm initial, final = 0.832267 4.17611e-10 Force max component initial, final = 0.676614 3.00516e-10 Final line search alpha, max atom move = 1 3.00516e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7663 | 0.7663 | 0.7663 | 0.0 | 81.16 Neigh | 0.044715 | 0.044715 | 0.044715 | 0.0 | 4.74 Comm | 0.032031 | 0.032031 | 0.032031 | 0.0 | 3.39 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.13 Other | | 0.09969 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997957 -388.9277 -388.9277 -372.88602 -232.52358 -131.98464 -754.14985 -388.9277 0 998000 -388.94085 -388.94085 -24.666021 0.039895881 -11.670779 -62.36718 -388.94085 0 998100 -388.94214 -388.94214 -7.8517029 -3.3037083 -9.8620851 -10.389315 -388.94214 0 998200 -388.94216 -388.94216 -0.96455355 -0.94581284 -1.1635718 -0.78427599 -388.94216 0 998300 -388.94216 -388.94216 -0.55657795 -0.54088368 -0.57809308 -0.55075709 -388.94216 0 998400 -388.94216 -388.94216 0.091503241 -0.021298826 0.11389631 0.18191224 -388.94216 0 998500 -388.94216 -388.94216 0.087416683 0.15513871 -0.022811123 0.12992247 -388.94216 0 998532 -388.94216 -388.94216 0.044516183 0.049750773 0.056239621 0.027558155 -388.94216 0 Loop time of 0.526391 on 1 procs for 575 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 = -388.927703479 -388.942164715 -388.942164715 Force two-norm initial, final = 0.992777 0.000127973 Force max component initial, final = 0.898479 6.69174e-05 Final line search alpha, max atom move = 1 6.69174e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40826 | 0.40826 | 0.40826 | 0.0 | 77.56 Neigh | 0.045952 | 0.045952 | 0.045952 | 0.0 | 8.73 Comm | 0.018726 | 0.018726 | 0.018726 | 0.0 | 3.56 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.12 Other | | 0.05271 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998532 -389.0606 -389.0606 -395.88216 -231.543 -113.31924 -842.78425 -389.0606 0 998600 -389.07228 -389.07228 -60.724675 -42.939155 -58.611507 -80.623363 -389.07228 0 998700 -389.07259 -389.07259 7.1746697 7.105902 8.8386009 5.5795062 -389.07259 0 998800 -389.0726 -389.0726 0.59240287 0.57632561 0.63921003 0.56167297 -389.0726 0 998900 -389.0726 -389.0726 0.53259594 0.55741358 0.33359584 0.7067784 -389.0726 0 999000 -389.0726 -389.0726 0.024670208 0.11825562 -0.057879164 0.013634166 -389.0726 0 999062 -389.0726 -389.0726 -0.0038979488 -0.0054445017 -0.0039751443 -0.0022742002 -389.0726 0 Loop time of 0.482109 on 1 procs for 530 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060597149 -389.072602145 -389.072602145 Force two-norm initial, final = 1.09349 1.22837e-05 Force max component initial, final = 1.00292 6.47259e-06 Final line search alpha, max atom move = 1 6.47259e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35895 | 0.35895 | 0.35895 | 0.0 | 74.45 Neigh | 0.058952 | 0.058952 | 0.058952 | 0.0 | 12.23 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 3.68 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.12 Other | | 0.04579 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 141 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999062 -389.19885 -389.19885 -349.37827 -188.26437 -109.2114 -750.65906 -389.19885 0 999100 -389.20749 -389.20749 26.080515 57.706096 -3.9605727 24.496023 -389.20749 0 999200 -389.20828 -389.20828 -0.92746248 7.9855515 -0.71314114 -10.054798 -389.20828 0 999300 -389.20829 -389.20829 0.86588522 0.15533295 0.42965946 2.0126632 -389.20829 0 999400 -389.20829 -389.20829 1.4085849 -0.66659682 3.3890198 1.5033316 -389.20829 0 999500 -389.2083 -389.2083 0.38455088 0.46770914 0.29993787 0.38600564 -389.2083 0 999600 -389.2083 -389.2083 0.033927771 0.027212989 0.031520155 0.043050168 -389.2083 0 999700 -389.2083 -389.2083 -0.0098582388 -0.0064503271 -0.0084970958 -0.014627293 -389.2083 0 999800 -389.2083 -389.2083 -0.0026285931 -0.00089950176 0.0084319178 -0.015418195 -389.2083 0 999849 -389.2083 -389.2083 0.0010154416 0.0025188744 -0.00056364948 0.0010910999 -389.2083 0 Loop time of 0.726731 on 1 procs for 787 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198853894 -389.208295323 -389.208295323 Force two-norm initial, final = 0.978784 3.41312e-06 Force max component initial, final = 0.892557 2.99264e-06 Final line search alpha, max atom move = 1 2.99264e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.572 | 0.572 | 0.572 | 0.0 | 78.71 Neigh | 0.055286 | 0.055286 | 0.055286 | 0.0 | 7.61 Comm | 0.024992 | 0.024992 | 0.024992 | 0.0 | 3.44 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.13 Other | | 0.07338 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999849 -389.33295 -389.33295 -244.76326 -65.216478 -46.690269 -622.38302 -389.33295 0 999900 -389.33958 -389.33958 -0.37470689 21.010501 -6.3437267 -15.790895 -389.33958 0 1000000 -389.33993 -389.33993 -4.2548077 -3.9042651 -4.9060247 -3.9541331 -389.33993 0 1000100 -389.33993 -389.33993 0.36276907 0.30100237 0.50680457 0.28050025 -389.33993 0 1000200 -389.33993 -389.33993 0.24647716 0.41351468 0.038265236 0.28765157 -389.33993 0 1000300 -389.33993 -389.33993 -0.0028578193 0.020639342 -0.025100005 -0.0041127944 -389.33993 0 1000392 -389.33993 -389.33993 -0.016532925 -0.016793208 -0.017510274 -0.015295292 -389.33993 0 Loop time of 0.513204 on 1 procs for 543 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332954419 -389.339929117 -389.339929117 Force two-norm initial, final = 0.795127 3.91849e-05 Force max component initial, final = 0.739561 2.0798e-05 Final line search alpha, max atom move = 1 2.0798e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38923 | 0.38923 | 0.38923 | 0.0 | 75.84 Neigh | 0.054876 | 0.054876 | 0.054876 | 0.0 | 10.69 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 3.60 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.12 Other | | 0.0499 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 130 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000392 -389.45171 -389.45171 -130.04076 62.804257 5.1667523 -458.0933 -389.45171 0 1000400 -389.45489 -389.45489 5.7384501 -13.851668 -9.6586298 40.725648 -389.45489 0 1000500 -389.45604 -389.45604 1.9527028 14.544924 -7.0735879 -1.6132279 -389.45604 0 1000600 -389.45606 -389.45606 -0.22435497 -3.16975 0.25042183 2.2462633 -389.45606 0 1000700 -389.45606 -389.45606 0.11645686 0.46923643 -0.98490626 0.86504042 -389.45606 0 1000800 -389.45606 -389.45606 0.0057620031 0.0060267106 0.0057703416 0.0054889571 -389.45606 0 1000900 -389.45606 -389.45606 -0.00013279321 -0.00028638871 -0.00053205453 0.0004200636 -389.45606 0 1001000 -389.45606 -389.45606 -4.832888e-06 -6.2328247e-06 3.9680581e-05 -4.794642e-05 -389.45606 0 1001100 -389.45606 -389.45606 2.3521582e-08 -7.6077731e-06 7.5011408e-06 1.7719699e-07 -389.45606 0 1001200 -389.45606 -389.45606 5.3078534e-08 5.7143871e-08 6.7994631e-08 3.40971e-08 -389.45606 0 1001300 -389.45606 -389.45606 -4.5511609e-09 1.7320311e-11 -1.9051851e-08 5.3810477e-09 -389.45606 0 1001340 -389.45606 -389.45606 -1.6936515e-09 -1.8804546e-09 -1.7844361e-09 -1.4160639e-09 -389.45606 0 Loop time of 0.794799 on 1 procs for 948 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451710966 -389.456058828 -389.456058828 Force two-norm initial, final = 0.592968 6.30202e-12 Force max component initial, final = 0.544099 2.23226e-12 Final line search alpha, max atom move = 1 2.23226e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66354 | 0.66354 | 0.66354 | 0.0 | 83.48 Neigh | 0.020995 | 0.020995 | 0.020995 | 0.0 | 2.64 Comm | 0.025548 | 0.025548 | 0.025548 | 0.0 | 3.21 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.13 Other | | 0.08347 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001340 -389.5442 -389.5442 -79.53883 101.11074 36.478009 -376.20524 -389.5442 0 1001400 -389.54647 -389.54647 -2.0758829 -1.5057709 -1.3056925 -3.4161854 -389.54647 0 1001500 -389.54652 -389.54652 0.90724269 0.59420727 2.0281044 0.099416374 -389.54652 0 1001600 -389.54652 -389.54652 0.69176691 1.4359814 -0.047007107 0.68632648 -389.54652 0 1001700 -389.54652 -389.54652 -0.029242612 -0.20815422 -0.42072337 0.54114975 -389.54652 0 1001776 -389.54652 -389.54652 0.0029693629 0.013529934 -0.0012695747 -0.0033522706 -389.54652 0 Loop time of 0.385211 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.544201134 -389.546515598 -389.546515598 Force two-norm initial, final = 0.492312 3.63121e-05 Force max component initial, final = 0.446722 1.60595e-05 Final line search alpha, max atom move = 1 1.60595e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30503 | 0.30503 | 0.30503 | 0.0 | 79.19 Neigh | 0.027998 | 0.027998 | 0.027998 | 0.0 | 7.27 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 3.42 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.14 Other | | 0.03841 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001776 -389.60366 -389.60366 -96.047197 19.075529 45.121257 -352.33838 -389.60366 0 1001800 -389.60484 -389.60484 -2.2515048 3.8058981 8.2527971 -18.81321 -389.60484 0 1001900 -389.605 -389.605 0.43734999 -1.2096562 1.951261 0.57044517 -389.605 0 1002000 -389.60501 -389.60501 -0.31076933 -0.38636867 -0.22456236 -0.32137696 -389.60501 0 1002100 -389.60501 -389.60501 -0.029826789 0.031622305 0.31278256 -0.43388523 -389.60501 0 1002200 -389.60501 -389.60501 -0.034944272 0.20197029 -0.22138524 -0.085417863 -389.60501 0 1002300 -389.60501 -389.60501 -2.9267344e-05 -0.00028446811 0.00051775303 -0.00032108695 -389.60501 0 1002400 -389.60501 -389.60501 0.00085374484 0.001083279 0.00082683863 0.00065111692 -389.60501 0 1002451 -389.60501 -389.60501 9.3008119e-06 -0.00011911785 0.00035614521 -0.00020912492 -389.60501 0 Loop time of 0.583754 on 1 procs for 675 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 = -389.603656415 -389.605005541 -389.605005541 Force two-norm initial, final = 0.434902 5.12479e-07 Force max component initial, final = 0.418336 4.22753e-07 Final line search alpha, max atom move = 1 4.22753e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47955 | 0.47955 | 0.47955 | 0.0 | 82.15 Neigh | 0.02275 | 0.02275 | 0.02275 | 0.0 | 3.90 Comm | 0.019285 | 0.019285 | 0.019285 | 0.0 | 3.30 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.13 Other | | 0.06125 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002451 -389.63287 -389.63287 -26.905768 -16.892901 62.523571 -126.34797 -389.63287 0 1002500 -389.63302 -389.63302 -14.674827 -14.200615 -13.904937 -15.91893 -389.63302 0 1002600 -389.63302 -389.63302 0.051906951 1.0776302 -0.17399897 -0.7479104 -389.63302 0 1002700 -389.63302 -389.63302 0.0010135306 -0.0039374204 -0.0082448827 0.015222895 -389.63302 0 1002800 -389.63302 -389.63302 -0.00044712211 -0.0094861133 0.0056828831 0.0024618638 -389.63302 0 1002900 -389.63302 -389.63302 0.001795614 0.0023643317 0.0040236098 -0.0010010995 -389.63302 0 1003000 -389.63302 -389.63302 9.7300183e-05 0.00010034533 -0.0010939898 0.001285545 -389.63302 0 1003100 -389.63302 -389.63302 2.760634e-05 3.4734408e-05 4.1867774e-05 6.2168376e-06 -389.63302 0 1003200 -389.63302 -389.63302 9.7160323e-08 1.9654764e-07 1.6882991e-07 -7.3896578e-08 -389.63302 0 1003300 -389.63302 -389.63302 -3.0204602e-09 -1.7657186e-09 -2.7485816e-09 -4.5470804e-09 -389.63302 0 1003400 -389.63302 -389.63302 4.9188643e-10 3.5905679e-10 9.0498654e-10 2.1161595e-10 -389.63302 0 1003432 -389.63302 -389.63302 -2.2289633e-09 -1.2479221e-09 -1.6744566e-09 -3.7645111e-09 -389.63302 0 Loop time of 0.772855 on 1 procs for 981 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 = -389.632874326 -389.63302445 -389.63302445 Force two-norm initial, final = 0.171463 5.24385e-12 Force max component initial, final = 0.149994 4.46953e-12 Final line search alpha, max atom move = 1 4.46953e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65018 | 0.65018 | 0.65018 | 0.0 | 84.13 Neigh | 0.016028 | 0.016028 | 0.016028 | 0.0 | 2.07 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 3.21 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.13 Other | | 0.08062 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003432 -389.63614 -389.63614 3.0105433 -46.803542 65.880131 -10.044959 -389.63614 0 1003500 -389.63614 -389.63614 -0.004004117 0.0090866322 -0.005256774 -0.015842209 -389.63614 0 1003600 -389.63614 -389.63614 0.0052680407 -0.020280382 0.0042916783 0.031792826 -389.63614 0 1003700 -389.63614 -389.63614 -0.0034303075 -0.0056995278 -0.00069177046 -0.0038996242 -389.63614 0 1003800 -389.63614 -389.63614 -1.4741017e-06 2.2857769e-05 -2.9613923e-05 2.3338485e-06 -389.63614 0 1003900 -389.63614 -389.63614 -7.7830955e-09 2.3417508e-06 -3.2137759e-06 8.4867577e-07 -389.63614 0 1004000 -389.63614 -389.63614 -5.2965003e-09 -1.6276637e-08 -8.6968782e-09 9.0840144e-09 -389.63614 0 1004046 -389.63614 -389.63614 -1.3287595e-08 -1.4372082e-08 -1.2763483e-08 -1.2727219e-08 -389.63614 0 Loop time of 0.453263 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.636137009 -389.636143274 -389.636143274 Force two-norm initial, final = 0.0966897 3.2279e-11 Force max component initial, final = 0.0782061 1.70624e-11 Final line search alpha, max atom move = 1 1.70624e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3896 | 0.3896 | 0.3896 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01444 | 0.01444 | 0.01444 | 0.0 | 3.19 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.14 Other | | 0.04845 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1004046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004046 -389.61981 -389.61981 33.148283 -66.776392 76.695648 89.525592 -389.61981 0 1004100 -389.6199 -389.6199 -0.99843201 -2.5761066 0.32506622 -0.74425561 -389.6199 0 1004200 -389.6199 -389.6199 -0.0500288 -0.099259104 -0.072206282 0.021378987 -389.6199 0 1004300 -389.6199 -389.6199 -0.056740176 -0.013752674 -0.068841356 -0.087626498 -389.6199 0 1004400 -389.6199 -389.6199 -0.053289331 -0.050543079 -0.065069571 -0.044255342 -389.6199 0 1004500 -389.6199 -389.6199 0.00054223025 -0.0021140493 -0.0024556518 0.0061963918 -389.6199 0 1004502 -389.6199 -389.6199 0.024281608 0.028724614 0.030133205 0.013987004 -389.6199 0 Loop time of 0.333624 on 1 procs for 456 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.619814733 -389.619903243 -389.619903243 Force two-norm initial, final = 0.163022 5.29592e-05 Force max component initial, final = 0.106276 3.57699e-05 Final line search alpha, max atom move = 1 3.57699e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28379 | 0.28379 | 0.28379 | 0.0 | 85.06 Neigh | 0.0036743 | 0.0036743 | 0.0036743 | 0.0 | 1.10 Comm | 0.010816 | 0.010816 | 0.010816 | 0.0 | 3.24 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.13 Other | | 0.03482 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1004502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004502 -389.59064 -389.59064 42.046199 -113.15359 70.668766 168.62342 -389.59064 0 1004600 -389.5909 -389.5909 -2.1099329 -2.6291558 -3.3363856 -0.36425726 -389.5909 0 1004700 -389.5909 -389.5909 -0.57203791 -0.92847214 -0.095080462 -0.69256112 -389.5909 0 1004800 -389.5909 -389.5909 -0.93893196 -1.1629449 -0.43741392 -1.216437 -389.5909 0 1004900 -389.5909 -389.5909 0.04543122 0.062785775 0.052526613 0.020981273 -389.5909 0 1005000 -389.5909 -389.5909 0.042468455 0.03267383 0.087357435 0.0073741005 -389.5909 0 1005100 -389.5909 -389.5909 9.1482529e-05 0.0013639246 -0.0006754927 -0.00041398427 -389.5909 0 1005126 -389.5909 -389.5909 0.00081626301 0.00086747116 0.00070100895 0.00088030892 -389.5909 0 Loop time of 0.479535 on 1 procs for 624 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.590638192 -389.590898429 -389.590898429 Force two-norm initial, final = 0.259298 1.69295e-06 Force max component initial, final = 0.200181 1.04492e-06 Final line search alpha, max atom move = 1 1.04492e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40596 | 0.40596 | 0.40596 | 0.0 | 84.66 Neigh | 0.0076954 | 0.0076954 | 0.0076954 | 0.0 | 1.60 Comm | 0.015182 | 0.015182 | 0.015182 | 0.0 | 3.17 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.14 Other | | 0.0499 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005126 -389.55498 -389.55498 14.032258 -191.86808 39.764107 194.20075 -389.55498 0 1005200 -389.55529 -389.55529 -0.36262049 -0.61263876 -0.23767004 -0.23755266 -389.55529 0 1005300 -389.55529 -389.55529 -0.2977141 0.60679772 -0.90186091 -0.59807912 -389.55529 0 1005400 -389.55529 -389.55529 -0.88111905 -0.52615301 -0.83911351 -1.2780906 -389.55529 0 1005500 -389.55529 -389.55529 0.0037229254 -0.14169838 0.11207647 0.040790691 -389.55529 0 1005589 -389.55529 -389.55529 0.0042775575 0.0043612436 0.0043587973 0.0041126316 -389.55529 0 Loop time of 0.372711 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554982382 -389.555294054 -389.555294054 Force two-norm initial, final = 0.330745 9.699e-06 Force max component initial, final = 0.230558 5.17912e-06 Final line search alpha, max atom move = 1 5.17912e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30878 | 0.30878 | 0.30878 | 0.0 | 82.85 Neigh | 0.012867 | 0.012867 | 0.012867 | 0.0 | 3.45 Comm | 0.012253 | 0.012253 | 0.012253 | 0.0 | 3.29 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.13 Other | | 0.03825 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005589 -389.51756 -389.51756 -49.453605 -241.64878 -18.832161 112.12012 -389.51756 0 1005600 -389.51769 -389.51769 1.8187627 21.261451 -24.37803 8.5728668 -389.51769 0 1005700 -389.51772 -389.51772 -1.9898625 -1.4902222 -2.8729268 -1.6064386 -389.51772 0 1005800 -389.51772 -389.51772 0.0037283884 0.0012170122 -0.0028857313 0.012853884 -389.51772 0 1005900 -389.51772 -389.51772 -0.00031734112 -0.0029126915 0.001511933 0.00044873523 -389.51772 0 1006000 -389.51772 -389.51772 0.00017518236 0.00017847554 0.00017824265 0.00016882888 -389.51772 0 1006080 -389.51772 -389.51772 8.3881341e-08 -6.1243397e-07 8.3958584e-07 2.4492152e-08 -389.51772 0 Loop time of 0.391705 on 1 procs for 491 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.517561209 -389.517724311 -389.517724311 Force two-norm initial, final = 0.31851 1.82826e-09 Force max component initial, final = 0.286895 9.96737e-10 Final line search alpha, max atom move = 0.5 4.98369e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33005 | 0.33005 | 0.33005 | 0.0 | 84.26 Neigh | 0.007689 | 0.007689 | 0.007689 | 0.0 | 1.96 Comm | 0.012496 | 0.012496 | 0.012496 | 0.0 | 3.19 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.13 Other | | 0.04086 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006080 -389.48128 -389.48128 -41.412859 -160.69021 -47.509437 83.961074 -389.48128 0 1006100 -389.48138 -389.48138 -13.950194 -9.2318172 -15.090394 -17.528372 -389.48138 0 1006200 -389.48139 -389.48139 0.59527476 0.74972088 0.64973368 0.38636972 -389.48139 0 1006300 -389.48139 -389.48139 0.34758431 0.44523326 0.47858521 0.11893446 -389.48139 0 1006400 -389.48139 -389.48139 0.23304501 0.21567495 0.195475 0.28798507 -389.48139 0 1006500 -389.48139 -389.48139 0.0010533453 -0.048891565 0.0030386315 0.04901297 -389.48139 0 1006600 -389.48139 -389.48139 -0.0025205969 -0.0047193747 -0.0051794127 0.0023369966 -389.48139 0 1006619 -389.48139 -389.48139 -0.00097496263 -0.0006672522 -0.0010587208 -0.0011989149 -389.48139 0 Loop time of 0.392513 on 1 procs for 539 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.481282638 -389.481388877 -389.481388877 Force two-norm initial, final = 0.224516 2.14495e-06 Force max component initial, final = 0.19077 1.42306e-06 Final line search alpha, max atom move = 1 1.42306e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33144 | 0.33144 | 0.33144 | 0.0 | 84.44 Neigh | 0.0085454 | 0.0085454 | 0.0085454 | 0.0 | 2.18 Comm | 0.012392 | 0.012392 | 0.012392 | 0.0 | 3.16 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.14 Other | | 0.03949 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006619 -389.45049 -389.45049 46.239702 34.083396 -35.050446 139.68615 -389.45049 0 1006700 -389.45068 -389.45068 -0.5052638 0.31421737 -1.5844428 -0.24556602 -389.45068 0 1006800 -389.45068 -389.45068 -0.47743769 -0.70331294 -0.41265275 -0.31634739 -389.45068 0 1006900 -389.45068 -389.45068 -0.011860055 0.028805403 -0.12761515 0.063229577 -389.45068 0 1007000 -389.45068 -389.45068 0.010757798 0.017847472 0.0014130865 0.013012834 -389.45068 0 1007100 -389.45068 -389.45068 -0.0044678343 -0.0031322394 -0.0044610278 -0.0058102359 -389.45068 0 1007149 -389.45068 -389.45068 1.6898273e-06 -0.00018204391 9.8606133e-05 8.8507263e-05 -389.45068 0 Loop time of 0.425649 on 1 procs for 530 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450487826 -389.450678893 -389.450678893 Force two-norm initial, final = 0.180087 3.47642e-07 Force max component initial, final = 0.165828 2.16118e-07 Final line search alpha, max atom move = 1 2.16118e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35221 | 0.35221 | 0.35221 | 0.0 | 82.75 Neigh | 0.015383 | 0.015383 | 0.015383 | 0.0 | 3.61 Comm | 0.013801 | 0.013801 | 0.013801 | 0.0 | 3.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.12 Other | | 0.04364 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007149 -389.42992 -389.42992 91.543792 152.94796 -28.242119 149.92554 -389.42992 0 1007200 -389.4301 -389.4301 -3.5939226 -13.364548 9.4058138 -6.8230339 -389.4301 0 1007300 -389.43011 -389.43011 -0.80483608 2.1305941 -2.417436 -2.1276663 -389.43011 0 1007400 -389.43011 -389.43011 -0.37250886 -0.79702262 -0.097981536 -0.22252243 -389.43011 0 1007500 -389.43011 -389.43011 -0.12358129 -0.0999361 -0.15525135 -0.11555641 -389.43011 0 1007600 -389.43011 -389.43011 -0.01563223 0.007575617 -0.020714227 -0.033758079 -389.43011 0 1007700 -389.43011 -389.43011 4.3888574e-07 -1.0756126e-05 -5.0048669e-06 1.707765e-05 -389.43011 0 1007800 -389.43011 -389.43011 1.997217e-05 2.1621818e-05 1.4297112e-05 2.3997581e-05 -389.43011 0 1007817 -389.43011 -389.43011 -1.8085773e-07 -1.5812943e-07 3.3198148e-06 -3.7042585e-06 -389.43011 0 Loop time of 0.509471 on 1 procs for 668 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429924078 -389.430114895 -389.430114895 Force two-norm initial, final = 0.258813 6.1355e-09 Force max component initial, final = 0.181586 4.39787e-09 Final line search alpha, max atom move = 1 4.39787e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42828 | 0.42828 | 0.42828 | 0.0 | 84.06 Neigh | 0.01045 | 0.01045 | 0.01045 | 0.0 | 2.05 Comm | 0.016437 | 0.016437 | 0.016437 | 0.0 | 3.23 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.14 Other | | 0.05344 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007817 -389.41588 -389.41588 35.721834 21.275236 -27.71235 113.60262 -389.41588 0 1007900 -389.41596 -389.41596 0.18034483 0.22170632 1.3845794 -1.0652513 -389.41596 0 1008000 -389.41596 -389.41596 -0.48369457 -0.27563589 -0.40606497 -0.76938286 -389.41596 0 1008100 -389.41596 -389.41596 -0.33000739 -0.5646145 -0.58358839 0.15818072 -389.41596 0 1008200 -389.41596 -389.41596 -0.080722315 -0.27162154 -0.16923484 0.19868943 -389.41596 0 1008300 -389.41596 -389.41596 -0.00010785085 0.0070774525 -0.0008128531 -0.006588152 -389.41596 0 1008400 -389.41596 -389.41596 -7.27771e-05 -7.6974637e-05 -7.1424415e-05 -6.9932247e-05 -389.41596 0 1008500 -389.41596 -389.41596 3.2351699e-07 1.6161689e-06 1.3372165e-07 -7.7933957e-07 -389.41596 0 1008536 -389.41596 -389.41596 4.9589225e-09 2.6394741e-08 1.4778868e-08 -2.6296841e-08 -389.41596 0 Loop time of 0.527216 on 1 procs for 719 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415883644 -389.415957762 -389.415957762 Force two-norm initial, final = 0.142105 6.33033e-11 Force max component initial, final = 0.134891 3.1342e-11 Final line search alpha, max atom move = 1 3.1342e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44755 | 0.44755 | 0.44755 | 0.0 | 84.89 Neigh | 0.0081501 | 0.0081501 | 0.0081501 | 0.0 | 1.55 Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 3.18 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.14 Other | | 0.05391 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008536 -389.40256 -389.40256 35.334728 -4.0693231 -3.7164973 113.79 -389.40256 0 1008600 -389.40263 -389.40263 -0.37632865 -0.8530382 -0.088085055 -0.18786268 -389.40263 0 1008700 -389.40263 -389.40263 0.14113144 0.24739557 0.16792934 0.0080694129 -389.40263 0 1008800 -389.40263 -389.40263 0.0015772431 0.0010848821 0.0015764759 0.0020703714 -389.40263 0 1008876 -389.40263 -389.40263 0.00023636211 0.00042339627 0.00015292717 0.0001327629 -389.40263 0 Loop time of 0.254003 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 = energy tolerance Energy initial, next-to-last, final = -389.402559559 -389.402627427 -389.402627427 Force two-norm initial, final = 0.136057 6.80479e-07 Force max component initial, final = 0.13512 5.02799e-07 Final line search alpha, max atom move = 1 5.02799e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20805 | 0.20805 | 0.20805 | 0.0 | 81.91 Neigh | 0.011698 | 0.011698 | 0.011698 | 0.0 | 4.61 Comm | 0.0085535 | 0.0085535 | 0.0085535 | 0.0 | 3.37 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.12 Other | | 0.02534 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008876 -389.39419 -389.39419 -19.969507 -145.29553 5.2381437 80.148866 -389.39419 0 1008900 -389.39424 -389.39424 -11.468991 -9.842749 -11.768041 -12.796183 -389.39424 0 1009000 -389.39424 -389.39424 -0.20042288 -0.20718703 -0.26432995 -0.12975166 -389.39424 0 1009100 -389.39424 -389.39424 -0.042646578 -0.043710968 -0.044753594 -0.039475172 -389.39424 0 1009200 -389.39424 -389.39424 0.0061830946 0.0072486841 0.0067400648 0.0045605349 -389.39424 0 1009300 -389.39424 -389.39424 -0.00018116886 -0.00022889568 -0.00018410246 -0.00013050844 -389.39424 0 1009400 -389.39424 -389.39424 8.4368956e-09 2.0195276e-08 -4.0920154e-09 9.207426e-09 -389.39424 0 1009500 -389.39424 -389.39424 2.1772404e-09 1.7848239e-09 3.0412734e-09 1.7056238e-09 -389.39424 0 1009580 -389.39424 -389.39424 -4.4435725e-09 -5.5640855e-09 -7.4684603e-09 -2.9817185e-10 -389.39424 0 Loop time of 0.529649 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 = energy tolerance Energy initial, next-to-last, final = -389.394191302 -389.394244979 -389.394244979 Force two-norm initial, final = 0.197648 1.10872e-11 Force max component initial, final = 0.172541 8.86848e-12 Final line search alpha, max atom move = 1 8.86848e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44978 | 0.44978 | 0.44978 | 0.0 | 84.92 Neigh | 0.0070796 | 0.0070796 | 0.0070796 | 0.0 | 1.34 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 3.16 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.13 Other | | 0.05518 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009580 -389.39598 -389.39598 -12.530691 -115.80113 6.943485 71.265573 -389.39598 0 1009600 -389.39603 -389.39603 -6.1883657 -13.980677 7.9512444 -12.535664 -389.39603 0 1009700 -389.39604 -389.39604 -0.14020975 -0.14052112 -0.1249634 -0.15514471 -389.39604 0 1009800 -389.39604 -389.39604 -0.19079831 0.073637635 -0.3568918 -0.28914077 -389.39604 0 1009900 -389.39604 -389.39604 0.10469492 0.08395966 0.17022509 0.059900012 -389.39604 0 1010000 -389.39604 -389.39604 -6.5253634e-05 0.00024284111 2.5483558e-05 -0.00046408557 -389.39604 0 1010100 -389.39604 -389.39604 -4.5884214e-06 -2.8667337e-06 -5.433562e-06 -5.4649687e-06 -389.39604 0 1010200 -389.39604 -389.39604 4.4083003e-08 4.7680342e-08 4.6377448e-08 3.8191218e-08 -389.39604 0 1010298 -389.39604 -389.39604 -7.807263e-09 -5.8216997e-09 3.1091277e-09 -2.0709217e-08 -389.39604 0 Loop time of 0.531625 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395975381 -389.396035757 -389.396035757 Force two-norm initial, final = 0.163336 2.59766e-11 Force max component initial, final = 0.137513 2.4589e-11 Final line search alpha, max atom move = 1 2.4589e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4525 | 0.4525 | 0.4525 | 0.0 | 85.12 Neigh | 0.0062068 | 0.0062068 | 0.0062068 | 0.0 | 1.17 Comm | 0.016751 | 0.016751 | 0.016751 | 0.0 | 3.15 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.13 Other | | 0.05535 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010298 -389.40516 -389.40516 83.08434 94.730306 22.392307 132.13041 -389.40516 0 1010300 -389.40517 -389.40517 -6.9401984 -6.2566693 -5.2131048 -9.350821 -389.40517 0 1010400 -389.40525 -389.40525 0.42845866 2.4180415 -0.35807946 -0.77458603 -389.40525 0 1010500 -389.40525 -389.40525 0.0753737 0.12753845 0.043519025 0.055063625 -389.40525 0 1010522 -389.40525 -389.40525 0.011008562 0.019336686 0.026975674 -0.013286675 -389.40525 0 Loop time of 0.163492 on 1 procs for 224 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405155043 -389.405247801 -389.405247801 Force two-norm initial, final = 0.195798 4.51784e-05 Force max component initial, final = 0.156903 3.20389e-05 Final line search alpha, max atom move = 1 3.20389e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13475 | 0.13475 | 0.13475 | 0.0 | 82.42 Neigh | 0.0070965 | 0.0070965 | 0.0070965 | 0.0 | 4.34 Comm | 0.0053589 | 0.0053589 | 0.0053589 | 0.0 | 3.28 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.03 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.14 Other | | 0.01601 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010522 -389.4179 -389.4179 143.83964 209.8374 24.028145 197.65338 -389.4179 0 1010600 -389.41813 -389.41813 -7.1871576 -3.5436236 -13.274312 -4.7435375 -389.41813 0 1010700 -389.41814 -389.41814 -0.23538886 -0.85862408 0.24843477 -0.095977257 -389.41814 0 1010800 -389.41814 -389.41814 -0.55500958 -0.73295827 -0.69594632 -0.23612415 -389.41814 0 1010900 -389.41814 -389.41814 -0.0073628622 0.031388753 -0.009946509 -0.04353083 -389.41814 0 1011000 -389.41814 -389.41814 5.2366183e-07 -0.00043854877 0.00023292747 0.00020719229 -389.41814 0 1011100 -389.41814 -389.41814 1.2579692e-05 1.9852076e-05 7.9555153e-06 9.9314844e-06 -389.41814 0 1011200 -389.41814 -389.41814 -4.1836699e-08 5.2150466e-08 -1.1991802e-07 -5.7742541e-08 -389.41814 0 1011300 -389.41814 -389.41814 1.288949e-09 -2.4760652e-10 1.3665602e-09 2.7478935e-09 -389.41814 0 1011332 -389.41814 -389.41814 1.4737113e-08 2.6201887e-08 1.5245026e-08 2.7644249e-09 -389.41814 0 Loop time of 0.639916 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417900066 -389.418138666 -389.418138666 Force two-norm initial, final = 0.344342 3.62959e-11 Force max component initial, final = 0.249207 3.11187e-11 Final line search alpha, max atom move = 1 3.11187e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53693 | 0.53693 | 0.53693 | 0.0 | 83.91 Neigh | 0.014626 | 0.014626 | 0.014626 | 0.0 | 2.29 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 3.19 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.13 Other | | 0.06692 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011332 -389.4324 -389.4324 156.7062 187.80395 23.860044 258.4546 -389.4324 0 1011400 -389.43282 -389.43282 -3.8650579 6.412826 2.781177 -20.789177 -389.43282 0 1011500 -389.43285 -389.43285 -0.083073678 -0.055840351 -0.077211771 -0.11616891 -389.43285 0 1011600 -389.43285 -389.43285 -0.23751858 -0.22530679 -0.14713607 -0.34011289 -389.43285 0 1011700 -389.43285 -389.43285 0.004866077 0.0030618827 0.0093363303 0.002200018 -389.43285 0 1011800 -389.43285 -389.43285 0.050862436 0.030636604 0.07420218 0.047748523 -389.43285 0 1011900 -389.43285 -389.43285 1.1848568e-05 -0.00011573831 8.4170323e-05 6.711369e-05 -389.43285 0 1012000 -389.43285 -389.43285 1.7051961e-05 3.3521619e-05 2.0501652e-05 -2.8673877e-06 -389.43285 0 1012100 -389.43285 -389.43285 -1.1082567e-07 -1.5756919e-06 1.0976911e-06 1.4552378e-07 -389.43285 0 1012177 -389.43285 -389.43285 1.8297426e-08 2.0886485e-08 1.5135723e-08 1.8870072e-08 -389.43285 0 Loop time of 0.63944 on 1 procs for 845 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 = -389.432401646 -389.432851781 -389.432851781 Force two-norm initial, final = 0.381786 4.08326e-11 Force max component initial, final = 0.307008 2.48135e-11 Final line search alpha, max atom move = 1 2.48135e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53455 | 0.53455 | 0.53455 | 0.0 | 83.60 Neigh | 0.017581 | 0.017581 | 0.017581 | 0.0 | 2.75 Comm | 0.020584 | 0.020584 | 0.020584 | 0.0 | 3.22 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.13 Other | | 0.06571 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 123.966 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012177 -389.44673 -389.44673 161.75965 122.80264 25.292425 337.18389 -389.44673 0 1012200 -389.44727 -389.44727 -22.91597 9.7422592 -42.322872 -36.167298 -389.44727 0 1012300 -389.44757 -389.44757 7.2139863 6.1755537 6.5423376 8.9240676 -389.44757 0 1012400 -389.44759 -389.44759 -0.093518667 -0.20168275 -0.18097501 0.10210176 -389.44759 0 1012500 -389.44759 -389.44759 -0.46943903 -0.52288149 -0.4475417 -0.43789391 -389.44759 0 1012568 -389.44759 -389.44759 -0.011803655 -0.012827282 -0.011954191 -0.010629493 -389.44759 0 Loop time of 0.316315 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446729022 -389.447585518 -389.447585518 Force two-norm initial, final = 0.429223 2.75376e-05 Force max component initial, final = 0.40063 1.52458e-05 Final line search alpha, max atom move = 1 1.52458e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23245 | 0.23245 | 0.23245 | 0.0 | 73.49 Neigh | 0.043022 | 0.043022 | 0.043022 | 0.0 | 13.60 Comm | 0.011921 | 0.011921 | 0.011921 | 0.0 | 3.77 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.13 Other | | 0.02843 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012568 -389.45896 -389.45896 48.683839 16.448874 14.976157 114.62649 -389.45896 0 1012600 -389.45903 -389.45903 -1.3277252 1.8876778 -1.2349949 -4.6358585 -389.45903 0 1012700 -389.45906 -389.45906 0.66010289 0.95621301 1.3271368 -0.30304116 -389.45906 0 1012800 -389.45906 -389.45906 -0.061549685 -0.12461199 -0.045086032 -0.014951037 -389.45906 0 1012900 -389.45906 -389.45906 -0.01140536 -0.037068367 0.029038838 -0.026186552 -389.45906 0 1013000 -389.45906 -389.45906 -0.003764535 -0.0028796319 -0.002249631 -0.0061643421 -389.45906 0 1013100 -389.45906 -389.45906 5.4295732e-05 1.0733732e-05 7.4637369e-05 7.7516094e-05 -389.45906 0 1013200 -389.45906 -389.45906 -3.4412431e-06 -2.2275616e-06 -1.8997999e-06 -6.1963678e-06 -389.45906 0 1013300 -389.45906 -389.45906 1.4317425e-06 1.6627542e-06 2.5960495e-06 3.6423743e-08 -389.45906 0 1013400 -389.45906 -389.45906 4.6646574e-08 1.470671e-08 6.9930766e-08 5.5302246e-08 -389.45906 0 1013427 -389.45906 -389.45906 -2.0303402e-09 -8.1034868e-09 3.4550353e-09 -1.4425693e-09 -389.45906 0 Loop time of 0.650335 on 1 procs for 859 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 = -389.458956945 -389.459056505 -389.459056505 Force two-norm initial, final = 0.13965 3.76958e-11 Force max component initial, final = 0.13624 9.63285e-12 Final line search alpha, max atom move = 1 9.63285e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53836 | 0.53836 | 0.53836 | 0.0 | 82.78 Neigh | 0.022658 | 0.022658 | 0.022658 | 0.0 | 3.48 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 3.29 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.12 Other | | 0.06689 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013427 -389.46182 -389.46182 1.5698621 -12.377425 17.540705 -0.45369369 -389.46182 0 1013500 -389.46182 -389.46182 -0.0032297765 -0.031676381 0.11834338 -0.096356331 -389.46182 0 1013600 -389.46182 -389.46182 0.00041831739 -0.0064846592 0.016227761 -0.0084881492 -389.46182 0 1013604 -389.46182 -389.46182 0.019545848 0.030485944 0.02131708 0.0068345195 -389.46182 0 Loop time of 0.128084 on 1 procs for 177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461822907 -389.461824046 -389.461824046 Force two-norm initial, final = 0.0257191 5.7089e-05 Force max component initial, final = 0.0208505 3.62391e-05 Final line search alpha, max atom move = 1 3.62391e-05 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10988 | 0.10988 | 0.10988 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040295 | 0.0040295 | 0.0040295 | 0.0 | 3.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.13 Other | | 0.01397 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1013604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013604 -389.44957 -389.44957 -161.5348 -122.6145 -10.539048 -351.45086 -389.44957 0 1013700 -389.45047 -389.45047 -6.6478814 -0.87227971 -11.782833 -7.288532 -389.45047 0 1013800 -389.45052 -389.45052 -0.93755719 -2.2665823 -2.3624588 1.8163695 -389.45052 0 1013900 -389.45053 -389.45053 0.7558714 1.683379 0.14915191 0.43508332 -389.45053 0 1014000 -389.45053 -389.45053 0.27543284 -0.79293456 -0.43581392 2.055047 -389.45053 0 1014100 -389.45053 -389.45053 0.058824936 0.025480937 0.046839572 0.1041543 -389.45053 0 1014200 -389.45053 -389.45053 0.020356376 -0.021008806 0.12108065 -0.039002721 -389.45053 0 1014280 -389.45053 -389.45053 0.037118198 0.091777035 -0.023829146 0.043406706 -389.45053 0 Loop time of 0.531822 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449570853 -389.450527259 -389.450527259 Force two-norm initial, final = 0.444475 0.000135915 Force max component initial, final = 0.417766 0.000109053 Final line search alpha, max atom move = 1 0.000109053 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41392 | 0.41392 | 0.41392 | 0.0 | 77.83 Neigh | 0.047022 | 0.047022 | 0.047022 | 0.0 | 8.84 Comm | 0.018817 | 0.018817 | 0.018817 | 0.0 | 3.54 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.12 Other | | 0.05131 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014280 -389.41944 -389.41944 -131.25681 -135.51372 -14.2907 -243.96601 -389.41944 0 1014300 -389.41971 -389.41971 -6.57416 -8.7887985 -10.250483 -0.68319879 -389.41971 0 1014400 -389.41979 -389.41979 -2.4354502 -5.9885163 -2.5440342 1.2261998 -389.41979 0 1014500 -389.41979 -389.41979 0.19528175 0.3121686 -1.2347182 1.5083949 -389.41979 0 1014600 -389.41979 -389.41979 -0.058565809 0.10512466 -0.15762078 -0.1232013 -389.41979 0 1014700 -389.41979 -389.41979 -0.080594103 -0.22352312 -0.053478263 0.035219074 -389.41979 0 1014800 -389.41979 -389.41979 -0.00059423755 0.00041128366 -0.0018327886 -0.00036120771 -389.41979 0 1014900 -389.41979 -389.41979 0.00017075209 4.5537217e-05 0.00033567242 0.00013104664 -389.41979 0 1014930 -389.41979 -389.41979 -7.3828245e-06 -3.0552598e-05 3.1952292e-05 -2.3548168e-05 -389.41979 0 Loop time of 0.512924 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419438356 -389.419794647 -389.419794647 Force two-norm initial, final = 0.333787 6.29012e-08 Force max component initial, final = 0.289903 3.79571e-08 Final line search alpha, max atom move = 1 3.79571e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41853 | 0.41853 | 0.41853 | 0.0 | 81.60 Neigh | 0.023933 | 0.023933 | 0.023933 | 0.0 | 4.67 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 3.36 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.14 Other | | 0.05236 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014930 -389.3614 -389.3614 -2.9280626 -85.173377 -18.337283 94.726473 -389.3614 0 1015000 -389.36218 -389.36218 -0.19457438 -0.16076166 -0.15206065 -0.27090084 -389.36218 0 1015100 -389.36218 -389.36218 -0.0032517503 0.025841866 -0.10795851 0.072361395 -389.36218 0 1015200 -389.36218 -389.36218 -0.0093758029 -0.0083460859 -0.0087145426 -0.01106678 -389.36218 0 1015300 -389.36218 -389.36218 0.00019431541 3.4358837e-05 0.0012425589 -0.00069397153 -389.36218 0 1015307 -389.36218 -389.36218 0.012487616 0.016703007 -0.0017497951 0.022509637 -389.36218 0 Loop time of 0.272146 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361396759 -389.362182908 -389.362182908 Force two-norm initial, final = 0.188052 3.37388e-05 Force max component initial, final = 0.11254 2.67395e-05 Final line search alpha, max atom move = 1 2.67395e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23078 | 0.23078 | 0.23078 | 0.0 | 84.80 Neigh | 0.0041316 | 0.0041316 | 0.0041316 | 0.0 | 1.52 Comm | 0.0086091 | 0.0086091 | 0.0086091 | 0.0 | 3.16 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.13 Other | | 0.02822 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1015307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015307 -389.27483 -389.27483 138.53505 4.395829 -1.6857967 412.89513 -389.27483 0 1015400 -389.27805 -389.27805 -1.2797084 -5.7699246 2.8051354 -0.87433602 -389.27805 0 1015500 -389.27807 -389.27807 0.57856571 0.57856768 0.73667313 0.42045631 -389.27807 0 1015600 -389.27807 -389.27807 0.25546401 0.51690403 0.23397381 0.015514182 -389.27807 0 1015700 -389.27807 -389.27807 -0.0002081175 0.0053756876 0.0072517772 -0.013251817 -389.27807 0 1015800 -389.27807 -389.27807 0.010568277 0.0019291174 0.019823818 0.0099518946 -389.27807 0 1015900 -389.27807 -389.27807 3.0278145e-06 -8.5182453e-06 1.4242918e-05 3.3587713e-06 -389.27807 0 1016000 -389.27807 -389.27807 3.3127698e-07 4.8637297e-07 2.1121713e-07 2.9624083e-07 -389.27807 0 1016075 -389.27807 -389.27807 3.8388852e-08 3.3623543e-08 6.2099606e-08 1.9443408e-08 -389.27807 0 Loop time of 0.569201 on 1 procs for 768 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274831241 -389.278073785 -389.278073785 Force two-norm initial, final = 0.531696 8.85259e-11 Force max component initial, final = 0.490549 7.3792e-11 Final line search alpha, max atom move = 1 7.3792e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46842 | 0.46842 | 0.46842 | 0.0 | 82.29 Neigh | 0.023745 | 0.023745 | 0.023745 | 0.0 | 4.17 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 3.31 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.13 Other | | 0.05735 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016075 -389.16996 -389.16996 274.55504 120.96242 45.210291 657.49241 -389.16996 0 1016100 -389.17579 -389.17579 -3.0265955 -85.563869 46.61543 29.868652 -389.17579 0 1016200 -389.17633 -389.17633 -0.63331437 0.99270136 -7.5381605 4.6455161 -389.17633 0 1016300 -389.17633 -389.17633 -0.095543398 -0.45908189 -0.057853701 0.2303054 -389.17633 0 1016400 -389.17633 -389.17633 0.28813265 0.49214179 -0.045526404 0.41778255 -389.17633 0 1016500 -389.17633 -389.17633 -0.030909776 -0.039047207 -0.056207582 0.0025254604 -389.17633 0 1016600 -389.17633 -389.17633 -0.017962652 -0.012812993 -0.022541128 -0.018533836 -389.17633 0 1016700 -389.17633 -389.17633 -0.0072565795 -0.040399393 0.0071915237 0.01143813 -389.17633 0 1016800 -389.17633 -389.17633 -0.00018934917 0.005474847 -0.0054109851 -0.00063190942 -389.17633 0 1016864 -389.17633 -389.17633 1.335987e-06 -1.1442047e-05 7.3595103e-06 8.0904974e-06 -389.17633 0 Loop time of 0.628387 on 1 procs for 789 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 = -389.169957305 -389.176334499 -389.176334499 Force two-norm initial, final = 0.843365 2.43758e-07 Force max component initial, final = 0.78133 4.83396e-08 Final line search alpha, max atom move = 1 4.83396e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51572 | 0.51572 | 0.51572 | 0.0 | 82.07 Neigh | 0.025997 | 0.025997 | 0.025997 | 0.0 | 4.14 Comm | 0.020933 | 0.020933 | 0.020933 | 0.0 | 3.33 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.13 Other | | 0.06477 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016864 -389.05926 -389.05926 389.31259 254.11797 113.83955 799.98024 -389.05926 0 1016900 -389.06698 -389.06698 -11.841858 -0.2811392 -24.161934 -11.082502 -389.06698 0 1017000 -389.06724 -389.06724 2.2350649 1.9195751 3.3369862 1.4486332 -389.06724 0 1017100 -389.06725 -389.06725 -0.094338234 0.084050663 -0.33431738 -0.032747987 -389.06725 0 1017200 -389.06725 -389.06725 0.13109145 0.29912488 -0.014449986 0.10859945 -389.06725 0 1017300 -389.06725 -389.06725 -0.0057817743 -0.003404954 -0.01044608 -0.0034942894 -389.06725 0 1017400 -389.06725 -389.06725 -0.00023435236 6.0694053e-05 0.00069827348 -0.0014620246 -389.06725 0 1017500 -389.06725 -389.06725 2.8180678e-06 -2.2376662e-06 7.2232546e-06 3.468615e-06 -389.06725 0 1017555 -389.06725 -389.06725 -2.9010804e-07 -2.5568198e-06 -1.1762575e-06 2.8627531e-06 -389.06725 0 Loop time of 0.511294 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059259216 -389.067248221 -389.067248221 Force two-norm initial, final = 1.05722 4.86731e-09 Force max component initial, final = 0.951098 3.40365e-09 Final line search alpha, max atom move = 1 3.40365e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42159 | 0.42159 | 0.42159 | 0.0 | 82.45 Neigh | 0.019189 | 0.019189 | 0.019189 | 0.0 | 3.75 Comm | 0.017064 | 0.017064 | 0.017064 | 0.0 | 3.34 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.13 Other | | 0.05266 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14347 ave 14347 max 14347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14347 Ave neighs/atom = 123.681 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017555 -388.94724 -388.94724 378.27835 235.91352 81.84305 817.07849 -388.94724 0 1017600 -388.95553 -388.95553 6.5324391 -76.124723 3.5673567 92.154683 -388.95553 0 1017700 -388.95577 -388.95577 0.9777607 -1.629004 2.1769556 2.3853304 -388.95577 0 1017800 -388.95578 -388.95578 -0.35567425 -0.85399677 -0.19911711 -0.013908867 -388.95578 0 1017900 -388.95578 -388.95578 -0.28649808 -0.44345578 -0.16086899 -0.25516947 -388.95578 0 1018000 -388.95578 -388.95578 0.0031654625 0.0035918377 0.0026130007 0.0032915493 -388.95578 0 1018004 -388.95578 -388.95578 0.00011328902 7.5166769e-05 0.00024726185 1.7438441e-05 -388.95578 0 Loop time of 0.360708 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.947240241 -388.955777424 -388.955777424 Force two-norm initial, final = 1.0683 1.2952e-06 Force max component initial, final = 0.971934 4.23745e-07 Final line search alpha, max atom move = 1 4.23745e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27853 | 0.27853 | 0.27853 | 0.0 | 77.22 Neigh | 0.033171 | 0.033171 | 0.033171 | 0.0 | 9.20 Comm | 0.013205 | 0.013205 | 0.013205 | 0.0 | 3.66 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.13 Other | | 0.03523 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14326 Ave neighs/atom = 123.5 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018004 -388.83852 -388.83852 457.23547 335.83231 136.92786 898.94625 -388.83852 0 1018100 -388.8487 -388.8487 1.5828733 2.3680793 0.57787269 1.8026678 -388.8487 0 1018200 -388.84881 -388.84881 0.012598733 0.4329825 -0.30807368 -0.08711262 -388.84881 0 1018300 -388.84881 -388.84881 -0.2206248 -0.34384522 -0.27060586 -0.047423308 -388.84881 0 1018400 -388.84881 -388.84881 6.5623483e-05 0.00058020468 -4.8792158e-05 -0.00033454207 -388.84881 0 1018425 -388.84881 -388.84881 -0.00079822628 -0.00067833234 -0.00047324008 -0.0012431064 -388.84881 0 Loop time of 0.328309 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.838519036 -388.848808923 -388.848808923 Force two-norm initial, final = 1.20414 3.9631e-06 Force max component initial, final = 1.06989 1.47954e-06 Final line search alpha, max atom move = 1 1.47954e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26369 | 0.26369 | 0.26369 | 0.0 | 80.32 Neigh | 0.019525 | 0.019525 | 0.019525 | 0.0 | 5.95 Comm | 0.011392 | 0.011392 | 0.011392 | 0.0 | 3.47 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.13 Other | | 0.03321 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 53 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018425 -388.73987 -388.73987 447.56845 314.85775 139.92936 887.91824 -388.73987 0 1018500 -388.75116 -388.75116 -5.7816942 -0.36356488 -12.353688 -4.6278299 -388.75116 0 1018600 -388.75146 -388.75146 1.8256226 1.2633995 2.44976 1.7637082 -388.75146 0 1018700 -388.75146 -388.75146 0.3346688 0.4089726 0.53607463 0.058959173 -388.75146 0 1018800 -388.75146 -388.75146 -0.08541925 0.05989055 0.045464232 -0.36161253 -388.75146 0 1018900 -388.75146 -388.75146 -0.033423428 0.00074064855 -0.0418607 -0.059150233 -388.75146 0 1019000 -388.75146 -388.75146 -0.019840724 -0.015525685 -0.021081591 -0.022914895 -388.75146 0 1019100 -388.75146 -388.75146 -0.02375095 0.001486193 -0.046990213 -0.025748829 -388.75146 0 1019200 -388.75146 -388.75146 0.00011244467 -0.0009226597 -0.00020938343 0.0014693771 -388.75146 0 1019300 -388.75146 -388.75146 4.1381672e-07 3.1871947e-07 -1.2373631e-07 1.046467e-06 -388.75146 0 1019400 -388.75146 -388.75146 1.0673752e-08 1.6076408e-08 8.3575026e-09 7.5873459e-09 -388.75146 0 1019493 -388.75146 -388.75146 -1.5943188e-09 -1.8679059e-09 -1.5753926e-09 -1.3396577e-09 -388.75146 0 Loop time of 0.776344 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739872413 -388.751460339 -388.751460339 Force two-norm initial, final = 1.18144 5.62312e-12 Force max component initial, final = 1.05749 2.22661e-12 Final line search alpha, max atom move = 1 2.22661e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65395 | 0.65395 | 0.65395 | 0.0 | 84.23 Neigh | 0.015777 | 0.015777 | 0.015777 | 0.0 | 2.03 Comm | 0.025356 | 0.025356 | 0.025356 | 0.0 | 3.27 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.14 Other | | 0.08003 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019493 -388.76518 -388.76518 6.5349505 34.451883 28.398012 -43.245044 -388.76518 0 1019500 -388.76524 -388.76524 1.6162719 -1.0215907 -0.20833981 6.0787463 -388.76524 0 1019600 -388.76527 -388.76527 -2.3997077 -1.6216887 -3.283039 -2.2943953 -388.76527 0 1019700 -388.76527 -388.76527 -0.72471459 -0.98600248 -0.37341407 -0.81472722 -388.76527 0 1019800 -388.76527 -388.76527 -0.42857342 -0.3788679 -0.35096637 -0.555886 -388.76527 0 1019900 -388.76527 -388.76527 -0.19226357 -0.22221888 -0.18835931 -0.16621252 -388.76527 0 1020000 -388.76527 -388.76527 -0.00063090865 -0.00015337635 -0.00069801752 -0.0010413321 -388.76527 0 1020100 -388.76527 -388.76527 -2.2176592e-06 -5.389022e-07 3.7411728e-09 -6.1178164e-06 -388.76527 0 1020103 -388.76527 -388.76527 -5.0684965e-07 1.3448096e-06 -2.532418e-07 -2.6121167e-06 -388.76527 0 Loop time of 0.464713 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 = -388.765178276 -388.765272559 -388.765272559 Force two-norm initial, final = 0.0795351 4.381e-08 Force max component initial, final = 0.0515471 8.52855e-09 Final line search alpha, max atom move = 1 8.52855e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39017 | 0.39017 | 0.39017 | 0.0 | 83.96 Neigh | 0.009464 | 0.009464 | 0.009464 | 0.0 | 2.04 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 3.24 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.14 Other | | 0.04925 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020103 -388.67596 -388.67596 460.38122 373.55832 201.87132 805.71401 -388.67596 0 1020200 -388.68873 -388.68873 -12.191694 -21.838233 -9.7904006 -4.9464473 -388.68873 0 1020300 -388.68914 -388.68914 2.3276504 2.306113 2.7634691 1.913369 -388.68914 0 1020400 -388.68915 -388.68915 -2.2381179 -2.3966789 -2.0571189 -2.260556 -388.68915 0 1020500 -388.68915 -388.68915 -0.2096545 -0.78920686 -0.025644971 0.18588833 -388.68915 0 1020600 -388.68915 -388.68915 -0.35101889 -0.36733315 -0.48719268 -0.19853084 -388.68915 0 1020700 -388.68915 -388.68915 -0.0035192346 -0.0025288455 -0.0046306727 -0.0033981856 -388.68915 0 1020800 -388.68915 -388.68915 -4.0747753e-07 -6.8097655e-05 5.9741106e-05 7.1341162e-06 -388.68915 0 1020821 -388.68915 -388.68915 -4.789038e-05 -4.6429031e-05 -5.3662595e-05 -4.3579514e-05 -388.68915 0 Loop time of 0.603584 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.675956021 -388.689151181 -388.689151181 Force two-norm initial, final = 1.12572 9.94761e-08 Force max component initial, final = 0.96036 6.40406e-08 Final line search alpha, max atom move = 1 6.40406e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46714 | 0.46714 | 0.46714 | 0.0 | 77.39 Neigh | 0.054518 | 0.054518 | 0.054518 | 0.0 | 9.03 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 3.54 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.12 Other | | 0.05966 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020821 -388.62691 -388.62691 336.74117 355.11635 102.15097 552.95619 -388.62691 0 1020900 -388.63907 -388.63907 73.020728 54.644335 108.95348 55.464365 -388.63907 0 1021000 -388.64002 -388.64002 9.8363388 10.0591 13.653144 5.7967728 -388.64002 0 1021100 -388.64007 -388.64007 -8.2610795 -11.888391 -6.4373487 -6.4574992 -388.64007 0 1021200 -388.64007 -388.64007 0.072061717 0.29606365 0.063281143 -0.14315965 -388.64007 0 1021300 -388.64007 -388.64007 0.13130751 0.077223349 0.096011754 0.22068743 -388.64007 0 1021400 -388.64007 -388.64007 0.022784758 0.036334082 -0.005836982 0.037857173 -388.64007 0 1021500 -388.64007 -388.64007 0.049781034 0.068957146 0.042341423 0.038044533 -388.64007 0 1021600 -388.64007 -388.64007 0.0019744752 0.0020164085 0.0020430527 0.0018639645 -388.64007 0 1021700 -388.64007 -388.64007 0.00018787403 0.00018869721 0.00020352573 0.00017139914 -388.64007 0 1021800 -388.64007 -388.64007 1.2447622e-05 3.0514996e-05 3.3342726e-06 3.4935984e-06 -388.64007 0 1021900 -388.64007 -388.64007 3.5498235e-07 3.3256099e-07 4.1828239e-07 3.1410367e-07 -388.64007 0 1021964 -388.64007 -388.64007 -1.1595694e-08 1.064576e-08 1.549e-08 -6.0922841e-08 -388.64007 0 Loop time of 0.909752 on 1 procs for 1143 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626909351 -388.640073497 -388.640073497 Force two-norm initial, final = 0.824856 8.26779e-11 Force max component initial, final = 0.659883 7.26765e-11 Final line search alpha, max atom move = 1 7.26765e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73138 | 0.73138 | 0.73138 | 0.0 | 80.39 Neigh | 0.05316 | 0.05316 | 0.05316 | 0.0 | 5.84 Comm | 0.03103 | 0.03103 | 0.03103 | 0.0 | 3.41 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.03 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.13 Other | | 0.09281 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 142 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021964 -388.60308 -388.60308 294.77707 328.53005 92.022387 463.77878 -388.60308 0 1022000 -388.6105 -388.6105 116.99198 -1.9222079 81.00683 271.89132 -388.6105 0 1022100 -388.614 -388.614 -46.571747 -52.681797 -51.347664 -35.68578 -388.614 0 1022200 -388.61409 -388.61409 -2.2372489 -0.50919306 -1.4961042 -4.7064495 -388.61409 0 1022300 -388.6141 -388.6141 -1.710707 -1.6936565 -2.0630366 -1.3754278 -388.6141 0 1022400 -388.6141 -388.6141 0.0015759259 0.014439556 -0.026658827 0.016947049 -388.6141 0 1022500 -388.6141 -388.6141 0.0010498463 0.0064255341 -0.0021297917 -0.0011462035 -388.6141 0 1022548 -388.6141 -388.6141 -0.0018002339 -0.0020964507 -0.00097824431 -0.0023260069 -388.6141 0 Loop time of 0.483763 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 = -388.603077226 -388.61410308 -388.61410308 Force two-norm initial, final = 0.7118 3.9325e-06 Force max component initial, final = 0.554232 2.77879e-06 Final line search alpha, max atom move = 1 2.77879e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36827 | 0.36827 | 0.36827 | 0.0 | 76.13 Neigh | 0.050351 | 0.050351 | 0.050351 | 0.0 | 10.41 Comm | 0.017685 | 0.017685 | 0.017685 | 0.0 | 3.66 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.12 Other | | 0.04674 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022548 -388.60726 -388.60726 407.09922 495.28417 134.23871 591.77477 -388.60726 0 1022600 -388.62212 -388.62212 -243.7407 -404.92715 -377.29287 50.997931 -388.62212 0 1022700 -388.62494 -388.62494 14.638788 2.0377042 18.267231 23.611428 -388.62494 0 1022800 -388.62501 -388.62501 4.0905976 -4.1917136 14.27441 2.1890965 -388.62501 0 1022900 -388.62501 -388.62501 -0.05320143 -0.13382086 0.40251827 -0.4283017 -388.62501 0 1023000 -388.62501 -388.62501 -0.014007491 -0.00448466 -0.038378172 0.00084035824 -388.62501 0 1023100 -388.62501 -388.62501 -0.0027663081 0.0035002153 -0.0025678823 -0.0092312574 -388.62501 0 1023127 -388.62501 -388.62501 0.022983686 0.075384427 -0.038664913 0.032231543 -388.62501 0 Loop time of 0.467043 on 1 procs for 579 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607260269 -388.625014663 -388.625014663 Force two-norm initial, final = 0.952703 0.000111212 Force max component initial, final = 0.708479 9.03991e-05 Final line search alpha, max atom move = 1 9.03991e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36232 | 0.36232 | 0.36232 | 0.0 | 77.58 Neigh | 0.041048 | 0.041048 | 0.041048 | 0.0 | 8.79 Comm | 0.016669 | 0.016669 | 0.016669 | 0.0 | 3.57 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.12 Other | | 0.04632 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023127 -388.64287 -388.64287 200.3238 212.25301 102.59837 286.12004 -388.64287 0 1023200 -388.64445 -388.64445 2.6228072 7.042765 1.8255572 -0.99990069 -388.64445 0 1023300 -388.64456 -388.64456 -0.41269992 3.6275786 -5.0678216 0.20214321 -388.64456 0 1023400 -388.64456 -388.64456 0.012088168 -0.055900726 0.0097002522 0.082464979 -388.64456 0 1023500 -388.64456 -388.64456 0.21297666 0.24789293 0.20960236 0.18143469 -388.64456 0 1023600 -388.64456 -388.64456 0.04424579 0.053650007 0.038911782 0.040175582 -388.64456 0 1023700 -388.64456 -388.64456 0.0020968687 0.002686953 0.0019069726 0.0016966805 -388.64456 0 1023800 -388.64456 -388.64456 6.9572215e-05 7.3825467e-05 2.7342785e-05 0.00010754839 -388.64456 0 1023810 -388.64456 -388.64456 2.9562843e-07 -1.4718088e-06 7.3428721e-06 -4.984178e-06 -388.64456 0 Loop time of 0.559906 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 = -388.642870452 -388.644562584 -388.644562584 Force two-norm initial, final = 0.45177 1.58409e-08 Force max component initial, final = 0.343253 8.81376e-09 Final line search alpha, max atom move = 1 8.81376e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43512 | 0.43512 | 0.43512 | 0.0 | 77.71 Neigh | 0.047342 | 0.047342 | 0.047342 | 0.0 | 8.46 Comm | 0.020122 | 0.020122 | 0.020122 | 0.0 | 3.59 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.12 Other | | 0.05649 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023810 -388.65582 -388.65582 96.496996 115.02372 31.180486 143.28678 -388.65582 0 1023900 -388.6562 -388.6562 5.0999309 -1.0757244 2.035341 14.340176 -388.6562 0 1024000 -388.65621 -388.65621 0.068387605 0.0042012846 0.18736514 0.013596394 -388.65621 0 1024100 -388.65621 -388.65621 0.019265013 0.021774547 0.040339221 -0.004318728 -388.65621 0 1024186 -388.65621 -388.65621 -1.511889e-05 -3.2226712e-05 -2.9785139e-05 1.665518e-05 -388.65621 0 Loop time of 0.295868 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655822884 -388.656206594 -388.656206594 Force two-norm initial, final = 0.227036 1.31525e-06 Force max component initial, final = 0.171987 2.80712e-07 Final line search alpha, max atom move = 1 2.80712e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23267 | 0.23267 | 0.23267 | 0.0 | 78.64 Neigh | 0.022407 | 0.022407 | 0.022407 | 0.0 | 7.57 Comm | 0.010526 | 0.010526 | 0.010526 | 0.0 | 3.56 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.12 Other | | 0.02984 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024186 -388.65693 -388.65693 6.0323493 7.2637883 1.9836962 8.8495635 -388.65693 0 1024200 -388.65693 -388.65693 1.1173737 0.72221289 1.4836844 1.1462238 -388.65693 0 1024300 -388.65693 -388.65693 0.22316273 -0.12702608 0.52380951 0.27270475 -388.65693 0 1024400 -388.65693 -388.65693 0.023147236 0.027747268 0.047678305 -0.0059838639 -388.65693 0 1024500 -388.65693 -388.65693 0.020721327 -0.0055582235 0.046495058 0.021227145 -388.65693 0 1024527 -388.65693 -388.65693 -0.018816569 -0.022901102 -0.035674882 0.0021262767 -388.65693 0 Loop time of 0.244609 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 = -388.656925587 -388.656927021 -388.656927021 Force two-norm initial, final = 0.0141512 5.63571e-05 Force max component initial, final = 0.0106246 4.28314e-05 Final line search alpha, max atom move = 1 4.28314e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20928 | 0.20928 | 0.20928 | 0.0 | 85.56 Neigh | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.35 Comm | 0.0078328 | 0.0078328 | 0.0078328 | 0.0 | 3.20 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.14 Other | | 0.02621 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1024527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024527 -388.64622 -388.64622 -81.631592 -99.365788 -25.997372 -119.53162 -388.64622 0 1024600 -388.64649 -388.64649 -1.9688938 -1.9728902 -0.44754136 -3.4862497 -388.64649 0 1024700 -388.6465 -388.6465 -0.036244489 0.2273981 -0.18604612 -0.15008544 -388.6465 0 1024800 -388.6465 -388.6465 -0.00075114898 -0.0017538442 0.0019119096 -0.0024115123 -388.6465 0 1024879 -388.6465 -388.6465 0.0018415 0.0016996285 4.0850266e-05 0.0037840212 -388.6465 0 Loop time of 0.283229 on 1 procs for 352 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.646218815 -388.646500282 -388.646500282 Force two-norm initial, final = 0.191906 9.04622e-06 Force max component initial, final = 0.14351 4.54286e-06 Final line search alpha, max atom move = 1 4.54286e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.227 | 0.227 | 0.227 | 0.0 | 80.15 Neigh | 0.017156 | 0.017156 | 0.017156 | 0.0 | 6.06 Comm | 0.0098522 | 0.0098522 | 0.0098522 | 0.0 | 3.48 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.13 Other | | 0.02878 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024879 -388.62648 -388.62648 -155.15646 -186.33366 -48.615098 -230.52063 -388.62648 0 1024900 -388.6274 -388.6274 -8.3101911 -27.063641 4.6423077 -2.5092403 -388.6274 0 1025000 -388.62764 -388.62764 9.7145494 9.8968644 6.6239758 12.622808 -388.62764 0 1025100 -388.62765 -388.62765 -1.755294 -1.6699136 -2.1980803 -1.3978883 -388.62765 0 1025200 -388.62765 -388.62765 -0.045234103 0.0090872054 -0.032980534 -0.11180898 -388.62765 0 1025300 -388.62765 -388.62765 4.2130435e-06 -4.2253612e-05 9.2706951e-06 4.5622048e-05 -388.62765 0 1025400 -388.62765 -388.62765 1.4627336e-06 7.7401457e-06 2.0100473e-05 -2.3452418e-05 -388.62765 0 1025500 -388.62765 -388.62765 -2.6763088e-08 3.1016734e-08 -6.3729496e-07 5.2598896e-07 -388.62765 0 1025600 -388.62765 -388.62765 -6.5105385e-10 -2.8938608e-10 2.6744681e-10 -1.9312223e-09 -388.62765 0 1025700 -388.62765 -388.62765 2.8176261e-09 3.812534e-09 2.7775743e-09 1.8627702e-09 -388.62765 0 1025709 -388.62765 -388.62765 2.7544282e-09 2.527174e-09 2.7299655e-09 3.0061452e-09 -388.62765 0 Loop time of 0.640865 on 1 procs for 830 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626477624 -388.627651628 -388.627651628 Force two-norm initial, final = 0.365907 6.76192e-12 Force max component initial, final = 0.276705 3.60801e-12 Final line search alpha, max atom move = 1 3.60801e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53508 | 0.53508 | 0.53508 | 0.0 | 83.49 Neigh | 0.016741 | 0.016741 | 0.016741 | 0.0 | 2.61 Comm | 0.020868 | 0.020868 | 0.020868 | 0.0 | 3.26 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.14 Other | | 0.06709 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025709 -388.60416 -388.60416 -357.88124 -439.57471 -175.89687 -458.17215 -388.60416 0 1025800 -388.61159 -388.61159 -9.8569093 2.4215572 -23.286369 -8.7059158 -388.61159 0 1025900 -388.61336 -388.61336 -25.578223 -42.607408 7.6585446 -41.785806 -388.61336 0 1026000 -388.61345 -388.61345 3.1395955 6.4682112 0.045416636 2.9051587 -388.61345 0 1026100 -388.61345 -388.61345 1.2954453 1.6439775 0.95931578 1.2830427 -388.61345 0 1026200 -388.61346 -388.61346 -0.16020434 -0.10550618 -0.2134835 -0.16162335 -388.61346 0 1026300 -388.61346 -388.61346 -0.19977901 -0.34474731 -0.057110474 -0.19747924 -388.61346 0 1026400 -388.61346 -388.61346 -0.2612925 -0.47328145 -0.068543902 -0.24205214 -388.61346 0 1026500 -388.61346 -388.61346 -0.35519522 -0.55197273 -0.15452758 -0.35908535 -388.61346 0 1026600 -388.61346 -388.61346 0.0021422108 0.0024196529 0.0017307888 0.0022761908 -388.61346 0 1026700 -388.61346 -388.61346 -2.7751924e-05 4.713116e-06 -4.0199056e-05 -4.7769833e-05 -388.61346 0 1026785 -388.61346 -388.61346 1.5183829e-07 6.5572217e-06 -7.9213652e-06 1.8196584e-06 -388.61346 0 Loop time of 0.83513 on 1 procs for 1076 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 = -388.604157351 -388.613456332 -388.613456332 Force two-norm initial, final = 0.800645 1.34068e-08 Force max component initial, final = 0.549714 9.48452e-09 Final line search alpha, max atom move = 1 9.48452e-09 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67892 | 0.67892 | 0.67892 | 0.0 | 81.30 Neigh | 0.042062 | 0.042062 | 0.042062 | 0.0 | 5.04 Comm | 0.02856 | 0.02856 | 0.02856 | 0.0 | 3.42 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.13 Other | | 0.08427 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026785 -388.61576 -388.61576 -403.03663 -450.58367 -140.73391 -617.79233 -388.61576 0 1026800 -388.62393 -388.62393 -130.38293 -79.679205 -118.37857 -193.09103 -388.62393 0 1026900 -388.6344 -388.6344 -328.52106 -331.22149 -453.92308 -200.41861 -388.6344 0 1027000 -388.63594 -388.63594 13.719393 32.681373 5.3786313 3.098175 -388.63594 0 1027100 -388.63599 -388.63599 -1.9558439 -2.6100497 -4.5910949 1.333613 -388.63599 0 1027200 -388.636 -388.636 -0.11916211 -0.49263705 0.10927875 0.025871967 -388.636 0 1027300 -388.636 -388.636 -0.24156593 -0.13422421 -0.21039383 -0.38007975 -388.636 0 1027400 -388.636 -388.636 -0.10372122 -0.17703736 -0.066733772 -0.067392532 -388.636 0 1027500 -388.636 -388.636 -0.010499482 -0.0099063817 0.0035181801 -0.025110243 -388.636 0 1027600 -388.636 -388.636 -6.6040051e-05 0.0007012648 0.0018114264 -0.0027108114 -388.636 0 1027700 -388.636 -388.636 1.1518398e-07 9.2746357e-06 -1.5632257e-05 6.7031731e-06 -388.636 0 1027756 -388.636 -388.636 -1.1743059e-06 -1.1516651e-06 -1.1679431e-06 -1.2033094e-06 -388.636 0 Loop time of 0.812602 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615762626 -388.636004346 -388.636004346 Force two-norm initial, final = 0.947257 2.60092e-09 Force max component initial, final = 0.739798 1.44149e-09 Final line search alpha, max atom move = 1 1.44149e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61153 | 0.61153 | 0.61153 | 0.0 | 75.26 Neigh | 0.094278 | 0.094278 | 0.094278 | 0.0 | 11.60 Comm | 0.029448 | 0.029448 | 0.029448 | 0.0 | 3.62 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.12 Other | | 0.07621 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 259 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027756 -388.67237 -388.67237 -388.50168 -351.60399 -109.43057 -704.47049 -388.67237 0 1027800 -388.68343 -388.68343 -38.966255 -26.931941 -57.316434 -32.65039 -388.68343 0 1027900 -388.68426 -388.68426 1.6980074 0.41501426 4.3870427 0.29196525 -388.68426 0 1028000 -388.68427 -388.68427 -1.6414618 -1.3045409 -1.2659531 -2.3538914 -388.68427 0 1028100 -388.68427 -388.68427 -0.16356208 0.34589747 -0.24024721 -0.59633652 -388.68427 0 1028200 -388.68427 -388.68427 -0.0022221618 0.0004447142 -0.0098884138 0.0027772143 -388.68427 0 1028300 -388.68427 -388.68427 -8.1419512e-06 -0.00020986716 -3.8454512e-05 0.00022389582 -388.68427 0 1028400 -388.68427 -388.68427 2.5927635e-05 4.4439933e-05 5.34434e-05 -2.0100427e-05 -388.68427 0 1028500 -388.68427 -388.68427 -5.265168e-06 -9.3942837e-07 -7.6650757e-06 -7.1910001e-06 -388.68427 0 1028600 -388.68427 -388.68427 2.7206045e-08 4.756072e-08 3.6547868e-08 -2.4904516e-09 -388.68427 0 1028621 -388.68427 -388.68427 -4.3855494e-09 -5.9181003e-09 -3.9133633e-09 -3.3251846e-09 -388.68427 0 Loop time of 0.667118 on 1 procs for 865 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 = -388.67237136 -388.684271425 -388.684271425 Force two-norm initial, final = 0.973459 1.52274e-11 Force max component initial, final = 0.841858 7.06447e-12 Final line search alpha, max atom move = 1 7.06447e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54395 | 0.54395 | 0.54395 | 0.0 | 81.54 Neigh | 0.031906 | 0.031906 | 0.031906 | 0.0 | 4.78 Comm | 0.022427 | 0.022427 | 0.022427 | 0.0 | 3.36 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.13 Other | | 0.0678 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028621 -388.74384 -388.74384 -396.0345 -366.54551 -132.93283 -688.62517 -388.74384 0 1028700 -388.75638 -388.75638 26.202958 65.837708 -17.123939 29.895105 -388.75638 0 1028800 -388.75687 -388.75687 -3.4764625 -14.006999 9.6303057 -6.052694 -388.75687 0 1028900 -388.75688 -388.75688 0.045283855 -0.42583258 0.048704266 0.51297988 -388.75688 0 1029000 -388.75688 -388.75688 0.0085350155 0.0090374762 -0.0018712846 0.018438855 -388.75688 0 1029100 -388.75688 -388.75688 -0.077626465 -0.081059307 -0.085175872 -0.066644215 -388.75688 0 1029200 -388.75688 -388.75688 -0.010249101 0.019143573 -0.0061686725 -0.043722202 -388.75688 0 1029205 -388.75688 -388.75688 0.031748868 0.035013584 0.037444608 0.022788413 -388.75688 0 Loop time of 0.440818 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.743840976 -388.756880423 -388.756880423 Force two-norm initial, final = 0.974592 6.88101e-05 Force max component initial, final = 0.822015 4.46425e-05 Final line search alpha, max atom move = 1 4.46425e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35082 | 0.35082 | 0.35082 | 0.0 | 79.58 Neigh | 0.03225 | 0.03225 | 0.03225 | 0.0 | 7.32 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 3.43 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.12 Other | | 0.04201 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029205 -388.83973 -388.83973 -342.18511 -281.33297 -192.62593 -552.59643 -388.83973 0 1029300 -388.84975 -388.84975 9.1498049 5.4910903 13.75566 8.2026641 -388.84975 0 1029400 -388.84997 -388.84997 -2.191165 -3.6351124 -2.9954143 0.057031675 -388.84997 0 1029500 -388.84997 -388.84997 -1.4074681 -0.35444195 -2.7357793 -1.132183 -388.84997 0 1029600 -388.84997 -388.84997 -0.19952161 -0.46017316 0.91665178 -1.0550435 -388.84997 0 1029700 -388.84997 -388.84997 -0.16897593 -0.18126065 -0.574273 0.24860586 -388.84997 0 1029800 -388.84997 -388.84997 0.058738402 -0.10665998 0.44741811 -0.16454292 -388.84997 0 1029900 -388.84997 -388.84997 0.036666394 0.21823331 -0.034166745 -0.074067386 -388.84997 0 1030000 -388.84997 -388.84997 -0.0069845206 -0.015402787 0.029792862 -0.035343637 -388.84997 0 1030033 -388.84997 -388.84997 0.0026848009 -0.018499751 0.029944742 -0.0033905888 -388.84997 0 Loop time of 0.658034 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.839726613 -388.849972819 -388.849972819 Force two-norm initial, final = 0.814746 4.22782e-05 Force max component initial, final = 0.658857 3.56743e-05 Final line search alpha, max atom move = 1 3.56743e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53709 | 0.53709 | 0.53709 | 0.0 | 81.62 Neigh | 0.030007 | 0.030007 | 0.030007 | 0.0 | 4.56 Comm | 0.02236 | 0.02236 | 0.02236 | 0.0 | 3.40 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.13 Other | | 0.06758 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030033 -388.94753 -388.94753 -462.28237 -338.40478 -181.87924 -866.56308 -388.94753 0 1030100 -388.96343 -388.96343 -21.867795 -37.894169 -24.173716 -3.5354995 -388.96343 0 1030200 -388.96423 -388.96423 10.396084 -20.231685 29.930198 21.489739 -388.96423 0 1030300 -388.96425 -388.96425 -1.3541853 -1.4570892 -1.5965215 -1.0089451 -388.96425 0 1030400 -388.96425 -388.96425 0.2755847 1.829059 -0.03937722 -0.96292771 -388.96425 0 1030500 -388.96425 -388.96425 -0.078997716 -0.063853714 -0.068453299 -0.10468614 -388.96425 0 1030554 -388.96425 -388.96425 -0.0076731355 -0.010573064 -0.0099787566 -0.002467586 -388.96425 0 Loop time of 0.451294 on 1 procs for 521 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 = -388.947530477 -388.964249146 -388.964249146 Force two-norm initial, final = 1.16773 1.86509e-05 Force max component initial, final = 1.03227 1.25776e-05 Final line search alpha, max atom move = 1 1.25776e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34615 | 0.34615 | 0.34615 | 0.0 | 76.70 Neigh | 0.044309 | 0.044309 | 0.044309 | 0.0 | 9.82 Comm | 0.016094 | 0.016094 | 0.016094 | 0.0 | 3.57 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.12 Other | | 0.04411 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030554 -389.08514 -389.08514 -382.23466 -201.59835 -110.22712 -834.87851 -389.08514 0 1030600 -389.09545 -389.09545 62.585118 -24.360781 157.76719 54.348948 -389.09545 0 1030700 -389.09638 -389.09638 -5.7175474 -9.8397936 -8.3124974 0.99964885 -389.09638 0 1030800 -389.09641 -389.09641 0.62403123 1.0518707 0.50806014 0.31216281 -389.09641 0 1030900 -389.09642 -389.09642 0.67189879 1.7256579 -0.66822857 0.95826698 -389.09642 0 1031000 -389.09642 -389.09642 -0.25463441 -0.24640059 -0.064834511 -0.45266812 -389.09642 0 1031098 -389.09642 -389.09642 -0.018116554 -0.032581797 0.0085021814 -0.030270048 -389.09642 0 Loop time of 0.477578 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085144485 -389.096417838 -389.096417838 Force two-norm initial, final = 1.07616 7.06382e-05 Force max component initial, final = 0.993271 3.87268e-05 Final line search alpha, max atom move = 1 3.87268e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35924 | 0.35924 | 0.35924 | 0.0 | 75.22 Neigh | 0.054877 | 0.054877 | 0.054877 | 0.0 | 11.49 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 3.62 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.12 Other | | 0.04551 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031098 -389.22086 -389.22086 -304.69032 -123.31989 -74.073661 -716.6774 -389.22086 0 1031100 -389.22132 -389.22132 -88.812015 -149.76905 -162.337 45.670006 -389.22132 0 1031200 -389.22939 -389.22939 -7.5683328 -12.372902 -0.2808339 -10.051263 -389.22939 0 1031300 -389.22945 -389.22945 1.6801182 7.7500618 -5.2752516 2.5655445 -389.22945 0 1031400 -389.22945 -389.22945 -0.026134209 1.1264768 0.0043788732 -1.2092583 -389.22945 0 1031500 -389.22945 -389.22945 0.33006757 0.62044782 -0.58206455 0.95181945 -389.22945 0 1031600 -389.22945 -389.22945 0.25372864 0.18787958 0.22898024 0.34432611 -389.22945 0 1031700 -389.22945 -389.22945 0.0040668814 0.0076723049 -0.0045142922 0.0090426315 -389.22945 0 1031800 -389.22945 -389.22945 0.015523923 0.015915593 0.016165264 0.014490913 -389.22945 0 1031900 -389.22945 -389.22945 0.00046065777 0.00045993412 0.00047146157 0.00045057762 -389.22945 0 1032000 -389.22945 -389.22945 4.9231932e-07 2.8515258e-06 -8.3472299e-06 6.972662e-06 -389.22945 0 1032100 -389.22945 -389.22945 -3.1438625e-07 -4.8085054e-07 -1.9912429e-08 -4.4239579e-07 -389.22945 0 1032200 -389.22945 -389.22945 3.786786e-08 8.4067246e-08 -1.6331237e-08 4.5867571e-08 -389.22945 0 1032233 -389.22945 -389.22945 -2.6867684e-10 -2.3595717e-10 3.7072434e-11 -6.0714579e-10 -389.22945 0 Loop time of 0.866209 on 1 procs for 1135 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220862119 -389.229450685 -389.229450685 Force two-norm initial, final = 0.918889 5.77621e-12 Force max component initial, final = 0.852004 1.5212e-12 Final line search alpha, max atom move = 1 1.5212e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71497 | 0.71497 | 0.71497 | 0.0 | 82.54 Neigh | 0.035735 | 0.035735 | 0.035735 | 0.0 | 4.13 Comm | 0.02824 | 0.02824 | 0.02824 | 0.0 | 3.26 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.13 Other | | 0.08593 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 103 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032233 -389.34948 -389.34948 -250.93248 -82.812731 -54.527059 -615.45766 -389.34948 0 1032300 -389.35608 -389.35608 -65.731986 -40.513455 -107.38153 -49.300978 -389.35608 0 1032400 -389.35628 -389.35628 -1.6513299 -4.7584736 1.1569191 -1.3524351 -389.35628 0 1032500 -389.35629 -389.35629 2.1749253 1.6939149 1.6001912 3.2306698 -389.35629 0 1032600 -389.35629 -389.35629 0.017559499 -9.7740993e-05 0.018787312 0.033988927 -389.35629 0 1032700 -389.35629 -389.35629 -0.035123075 -0.039428796 -0.028291167 -0.037649261 -389.35629 0 1032800 -389.35629 -389.35629 -0.00061294965 -0.0025917268 0.00016345722 0.00058942064 -389.35629 0 1032893 -389.35629 -389.35629 0.00029097605 0.00044333629 0.00020017078 0.00022942109 -389.35629 0 Loop time of 0.524019 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 = -389.349475946 -389.356286059 -389.356286059 Force two-norm initial, final = 0.790019 1.00176e-06 Force max component initial, final = 0.731264 5.26413e-07 Final line search alpha, max atom move = 1 5.26413e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42168 | 0.42168 | 0.42168 | 0.0 | 80.47 Neigh | 0.032679 | 0.032679 | 0.032679 | 0.0 | 6.24 Comm | 0.017634 | 0.017634 | 0.017634 | 0.0 | 3.37 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.13 Other | | 0.05123 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 95 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032893 -389.4622 -389.4622 -123.46259 54.007087 3.5647513 -427.95961 -389.4622 0 1032900 -389.4651 -389.4651 -34.38446 -36.366897 -36.484674 -30.301811 -389.4651 0 1033000 -389.46612 -389.46612 -1.4163509 0.98365017 10.633132 -15.865835 -389.46612 0 1033100 -389.46614 -389.46614 -0.27402402 -0.21791641 -0.20064193 -0.40351371 -389.46614 0 1033200 -389.46614 -389.46614 -0.2741807 -0.22866627 0.085900371 -0.6797762 -389.46614 0 1033300 -389.46614 -389.46614 0.053088782 -0.25465845 0.21947758 0.19444721 -389.46614 0 1033400 -389.46614 -389.46614 -0.1735142 -0.058630721 -0.20165142 -0.26026047 -389.46614 0 1033500 -389.46614 -389.46614 -0.29588568 -0.25628128 -0.34307466 -0.28830109 -389.46614 0 1033600 -389.46614 -389.46614 -0.010550123 0.11259255 -0.23279133 0.088548414 -389.46614 0 1033602 -389.46614 -389.46614 -0.018538801 -0.021728213 -0.010198832 -0.023689358 -389.46614 0 Loop time of 0.560331 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 = -389.462203683 -389.466138544 -389.466138544 Force two-norm initial, final = 0.555424 6.74343e-05 Force max component initial, final = 0.508262 2.81423e-05 Final line search alpha, max atom move = 1 2.81423e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45546 | 0.45546 | 0.45546 | 0.0 | 81.28 Neigh | 0.029837 | 0.029837 | 0.029837 | 0.0 | 5.32 Comm | 0.018518 | 0.018518 | 0.018518 | 0.0 | 3.30 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.15 Other | | 0.05554 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 88 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033602 -389.54726 -389.54726 -63.62134 100.67046 46.513273 -338.04775 -389.54726 0 1033700 -389.54917 -389.54917 0.78458798 -0.34182756 1.7379579 0.95763357 -389.54917 0 1033800 -389.54918 -389.54918 0.83850903 -0.94274134 3.7002274 -0.24195903 -389.54918 0 1033900 -389.54918 -389.54918 0.0053039483 0.0037609976 0.012607346 -0.00045649884 -389.54918 0 1034000 -389.54918 -389.54918 0.048738305 0.053832948 0.043342225 0.049039742 -389.54918 0 1034100 -389.54918 -389.54918 3.2280239e-05 -0.00023331859 0.00023871004 9.1449269e-05 -389.54918 0 1034200 -389.54918 -389.54918 1.7538243e-08 -1.3872807e-08 -3.3628105e-08 1.0011564e-07 -389.54918 0 1034300 -389.54918 -389.54918 7.7061861e-09 2.0528897e-08 -1.7724645e-08 2.0314306e-08 -389.54918 0 1034355 -389.54918 -389.54918 8.7257967e-09 1.0337951e-08 3.5481084e-09 1.2291331e-08 -389.54918 0 Loop time of 0.574833 on 1 procs for 753 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547255218 -389.549181129 -389.549181129 Force two-norm initial, final = 0.44772 2.07161e-11 Force max component initial, final = 0.401382 1.45984e-11 Final line search alpha, max atom move = 1 1.45984e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48339 | 0.48339 | 0.48339 | 0.0 | 84.09 Neigh | 0.013654 | 0.013654 | 0.013654 | 0.0 | 2.38 Comm | 0.018169 | 0.018169 | 0.018169 | 0.0 | 3.16 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.13 Other | | 0.0587 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 41 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034355 -389.59848 -389.59848 -65.149595 32.717986 64.898825 -293.0656 -389.59848 0 1034400 -389.59937 -389.59937 -2.388369 -2.5867527 -2.1073111 -2.4710433 -389.59937 0 1034500 -389.59941 -389.59941 1.1416239 2.7070688 -0.26266998 0.98047293 -389.59941 0 1034600 -389.59941 -389.59941 -0.11927121 -0.11841271 -0.20904911 -0.030351822 -389.59941 0 1034700 -389.59941 -389.59941 0.0092918587 0.049671095 0.050588204 -0.072383723 -389.59941 0 1034748 -389.59941 -389.59941 -0.031378983 -0.09492551 -0.032594889 0.033383451 -389.59941 0 Loop time of 0.317346 on 1 procs for 393 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 = -389.598477424 -389.599411709 -389.599411709 Force two-norm initial, final = 0.368135 0.000125921 Force max component initial, final = 0.34794 0.000112672 Final line search alpha, max atom move = 1 0.000112672 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24989 | 0.24989 | 0.24989 | 0.0 | 78.74 Neigh | 0.025799 | 0.025799 | 0.025799 | 0.0 | 8.13 Comm | 0.0109 | 0.0109 | 0.0109 | 0.0 | 3.43 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.12 Other | | 0.03028 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 68 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034748 -389.61946 -389.61946 -2.1332583 -2.2322831 76.206107 -80.373599 -389.61946 0 1034800 -389.61951 -389.61951 -0.08838667 -0.95758238 -0.69156573 1.3839881 -389.61951 0 1034900 -389.61951 -389.61951 -0.29781547 -0.28308311 -0.58342433 -0.026938963 -389.61951 0 1035000 -389.61951 -389.61951 -0.51742975 -0.37845284 -0.4434726 -0.73036381 -389.61951 0 1035100 -389.61951 -389.61951 -0.033535357 -0.90771922 0.27763825 0.5294749 -389.61951 0 1035200 -389.61951 -389.61951 0.034285172 0.13372879 0.0010953007 -0.031968575 -389.61951 0 1035300 -389.61951 -389.61951 0.0043830266 0.00087291728 0.0089539071 0.0033222556 -389.61951 0 1035400 -389.61951 -389.61951 0.0021236465 0.0029702159 0.0012248723 0.0021758513 -389.61951 0 1035431 -389.61951 -389.61951 -0.0020434041 -0.0017814829 -0.0022574955 -0.0020912339 -389.61951 0 Loop time of 0.557735 on 1 procs for 683 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.619459668 -389.619514197 -389.619514197 Force two-norm initial, final = 0.132494 4.3017e-06 Force max component initial, final = 0.0954128 2.6796e-06 Final line search alpha, max atom move = 1 2.6796e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47127 | 0.47127 | 0.47127 | 0.0 | 84.50 Neigh | 0.0077965 | 0.0077965 | 0.0077965 | 0.0 | 1.40 Comm | 0.01798 | 0.01798 | 0.01798 | 0.0 | 3.22 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.13 Other | | 0.05982 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035431 -389.61511 -389.61511 29.416614 -34.241707 79.248191 43.243357 -389.61511 0 1035500 -389.61514 -389.61514 0.85517171 0.76449437 0.74466066 1.0563601 -389.61514 0 1035600 -389.61514 -389.61514 0.70982966 0.34432002 1.19937 0.58579892 -389.61514 0 1035700 -389.61514 -389.61514 0.3129297 0.55257358 0.23345965 0.15275587 -389.61514 0 1035800 -389.61514 -389.61514 0.10769268 0.095443433 0.1274536 0.10018101 -389.61514 0 1035900 -389.61514 -389.61514 -0.0015303242 0.0084108723 -0.0046443416 -0.0083575031 -389.61514 0 1035945 -389.61514 -389.61514 0.030928053 0.019081881 0.022217431 0.051484848 -389.61514 0 Loop time of 0.394239 on 1 procs for 514 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 = -389.615106062 -389.615144794 -389.615144794 Force two-norm initial, final = 0.116301 7.09878e-05 Force max component initial, final = 0.094076 6.11184e-05 Final line search alpha, max atom move = 1 6.11184e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33852 | 0.33852 | 0.33852 | 0.0 | 85.87 Neigh | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.16 Comm | 0.012376 | 0.012376 | 0.012376 | 0.0 | 3.14 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.15 Other | | 0.04205 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1035945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035945 -389.59157 -389.59157 64.06827 -61.709372 86.36645 167.54773 -389.59157 0 1036000 -389.59186 -389.59186 -3.5147799 -1.7551851 1.2502816 -10.039436 -389.59186 0 1036100 -389.59187 -389.59187 -0.091340933 0.011347593 -0.1439313 -0.14143909 -389.59187 0 1036200 -389.59187 -389.59187 -0.086731236 -0.085338196 -0.094271 -0.080584514 -389.59187 0 1036300 -389.59187 -389.59187 0.00096234968 0.001129118 5.8004017e-05 0.001699927 -389.59187 0 1036400 -389.59187 -389.59187 0.00018465223 0.00020568306 7.5910716e-05 0.00027236291 -389.59187 0 1036438 -389.59187 -389.59187 -0.00029983673 -0.00029693292 -0.00029858381 -0.00030399345 -389.59187 0 Loop time of 0.378052 on 1 procs for 493 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 = -389.591568574 -389.591868569 -389.591868569 Force two-norm initial, final = 0.241603 7.64339e-07 Force max component initial, final = 0.198904 3.60857e-07 Final line search alpha, max atom move = 1 3.60857e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31725 | 0.31725 | 0.31725 | 0.0 | 83.92 Neigh | 0.0086694 | 0.0086694 | 0.0086694 | 0.0 | 2.29 Comm | 0.012373 | 0.012373 | 0.012373 | 0.0 | 3.27 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.13 Other | | 0.03918 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036438 -389.55602 -389.55602 62.12714 -113.8343 68.774929 231.44079 -389.55602 0 1036500 -389.55649 -389.55649 -2.8796527 -4.4435885 6.7809682 -10.976338 -389.55649 0 1036600 -389.55651 -389.55651 0.064286432 -1.5048031 0.47811945 1.219543 -389.55651 0 1036700 -389.55651 -389.55651 -0.32155184 0.033482893 -0.3187122 -0.67942622 -389.55651 0 1036800 -389.55651 -389.55651 0.039280212 0.064498078 0.29096992 -0.23762736 -389.55651 0 1036900 -389.55651 -389.55651 -0.041799308 -0.026848403 -0.053420494 -0.045129028 -389.55651 0 1037000 -389.55651 -389.55651 -8.3201348e-05 -0.00051692322 0.00067688972 -0.00040957055 -389.55651 0 1037100 -389.55651 -389.55651 -4.1369215e-05 -5.9052481e-05 -2.9590809e-05 -3.5464355e-05 -389.55651 0 1037200 -389.55651 -389.55651 -1.0848659e-07 -1.51711e-06 -7.0240627e-07 1.8940565e-06 -389.55651 0 1037300 -389.55651 -389.55651 3.6894791e-09 4.5692966e-09 2.1349057e-09 4.364235e-09 -389.55651 0 1037308 -389.55651 -389.55651 -8.4285895e-09 3.2402549e-09 -8.0871474e-09 -2.0438876e-08 -389.55651 0 Loop time of 0.655781 on 1 procs for 870 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 = -389.55601878 -389.556511947 -389.556511947 Force two-norm initial, final = 0.324025 2.67063e-11 Force max component initial, final = 0.274776 2.42619e-11 Final line search alpha, max atom move = 1 2.42619e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54994 | 0.54994 | 0.54994 | 0.0 | 83.86 Neigh | 0.016369 | 0.016369 | 0.016369 | 0.0 | 2.50 Comm | 0.020901 | 0.020901 | 0.020901 | 0.0 | 3.19 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.13 Other | | 0.06755 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037308 -389.51521 -389.51521 -17.246098 -194.15705 3.6973418 138.72141 -389.51521 0 1037400 -389.51551 -389.51551 0.98317607 0.34941352 2.0767102 0.5234045 -389.51551 0 1037500 -389.51551 -389.51551 -0.31059772 0.47243699 -0.37187678 -1.0323534 -389.51551 0 1037600 -389.51551 -389.51551 -0.9070911 -1.0111368 -0.20812233 -1.5020142 -389.51551 0 1037700 -389.51551 -389.51551 0.93543089 0.53271288 1.344499 0.92908075 -389.51551 0 1037800 -389.51551 -389.51551 0.061391114 0.015098275 0.080605543 0.088469523 -389.51551 0 1037900 -389.51551 -389.51551 0.0022228732 0.0021090671 0.0014888414 0.0030707109 -389.51551 0 1038000 -389.51551 -389.51551 8.3029425e-05 0.00050082089 -0.00015369919 -9.8033425e-05 -389.51551 0 1038100 -389.51551 -389.51551 2.6628114e-07 1.3434723e-06 1.6780955e-06 -2.2227244e-06 -389.51551 0 1038200 -389.51551 -389.51551 2.4205459e-08 3.840964e-08 5.292396e-08 -1.8717224e-08 -389.51551 0 1038204 -389.51551 -389.51551 4.4179957e-08 5.0386614e-08 2.7602342e-08 5.4550915e-08 -389.51551 0 Loop time of 0.683197 on 1 procs for 896 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 = -389.515209111 -389.515507683 -389.515507683 Force two-norm initial, final = 0.288413 9.45539e-11 Force max component initial, final = 0.230528 6.47554e-11 Final line search alpha, max atom move = 1 6.47554e-11 Iterations, force evaluations = 896 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58167 | 0.58167 | 0.58167 | 0.0 | 85.14 Neigh | 0.0080397 | 0.0080397 | 0.0080397 | 0.0 | 1.18 Comm | 0.02136 | 0.02136 | 0.02136 | 0.0 | 3.13 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.14 Other | | 0.07099 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038204 -389.47397 -389.47397 -52.362473 -224.71957 -21.929303 89.56146 -389.47397 0 1038300 -389.47414 -389.47414 -0.081057042 -0.76771873 -0.96923737 1.493785 -389.47414 0 1038400 -389.47415 -389.47415 0.026415524 0.11755617 -0.15663945 0.11832985 -389.47415 0 1038500 -389.47415 -389.47415 0.0021477723 0.0048584392 -0.013409902 0.01499478 -389.47415 0 1038600 -389.47415 -389.47415 -7.1694675e-06 -6.4770067e-06 -8.4882152e-06 -6.5431806e-06 -389.47415 0 1038700 -389.47415 -389.47415 -6.4117252e-09 4.2907865e-08 7.9752528e-09 -7.0118294e-08 -389.47415 0 1038722 -389.47415 -389.47415 -5.124613e-08 -4.3113986e-08 -4.0270832e-08 -7.0353572e-08 -389.47415 0 Loop time of 0.379327 on 1 procs for 518 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473973948 -389.474145408 -389.474145408 Force two-norm initial, final = 0.291433 1.10529e-10 Force max component initial, final = 0.266816 8.35138e-11 Final line search alpha, max atom move = 1 8.35138e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31669 | 0.31669 | 0.31669 | 0.0 | 83.49 Neigh | 0.012261 | 0.012261 | 0.012261 | 0.0 | 3.23 Comm | 0.012185 | 0.012185 | 0.012185 | 0.0 | 3.21 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.13 Other | | 0.03762 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038722 -389.43582 -389.43582 -0.85704994 -117.41082 -18.38983 133.2295 -389.43582 0 1038800 -389.43604 -389.43604 -1.0327986 -1.0755713 -1.5252686 -0.49755601 -389.43604 0 1038900 -389.43604 -389.43604 -0.70729493 -1.8985739 0.24962759 -0.47293846 -389.43604 0 1039000 -389.43604 -389.43604 -0.77187372 -0.63993013 -0.8087471 -0.86694392 -389.43604 0 1039100 -389.43604 -389.43604 1.1842372 0.83406686 1.1565016 1.562143 -389.43604 0 1039200 -389.43604 -389.43604 -0.00048901552 -0.0010508372 -0.00034138471 -7.482463e-05 -389.43604 0 1039214 -389.43604 -389.43604 0.0014280071 0.002128834 0.0027413841 -0.00058619663 -389.43604 0 Loop time of 0.377732 on 1 procs for 492 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 = -389.435820572 -389.436041996 -389.436041996 Force two-norm initial, final = 0.217315 4.51645e-06 Force max component initial, final = 0.15818 3.25498e-06 Final line search alpha, max atom move = 1 3.25498e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31701 | 0.31701 | 0.31701 | 0.0 | 83.92 Neigh | 0.0092843 | 0.0092843 | 0.0092843 | 0.0 | 2.46 Comm | 0.011995 | 0.011995 | 0.011995 | 0.0 | 3.18 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.13 Other | | 0.03884 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039214 -389.40515 -389.40515 90.170687 88.387591 -2.1969401 184.32141 -389.40515 0 1039300 -389.40548 -389.40548 -0.60901968 0.5062715 -1.3670809 -0.9662496 -389.40548 0 1039400 -389.40549 -389.40549 0.46154089 0.18930617 0.28741347 0.90790302 -389.40549 0 1039500 -389.40549 -389.40549 0.018801189 0.060640082 0.050428459 -0.054664974 -389.40549 0 1039600 -389.40549 -389.40549 0.00050105181 0.024061004 -0.014958458 -0.0075993912 -389.40549 0 1039676 -389.40549 -389.40549 0.00040562747 0.0015454052 0.0006358772 -0.00096439998 -389.40549 0 Loop time of 0.386519 on 1 procs for 462 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405151145 -389.405486192 -389.405486192 Force two-norm initial, final = 0.249008 2.3555e-06 Force max component initial, final = 0.218843 1.83489e-06 Final line search alpha, max atom move = 1 1.83489e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31458 | 0.31458 | 0.31458 | 0.0 | 81.39 Neigh | 0.019554 | 0.019554 | 0.019554 | 0.0 | 5.06 Comm | 0.012766 | 0.012766 | 0.012766 | 0.0 | 3.30 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.13 Other | | 0.03903 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 51 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039676 -389.38523 -389.38523 80.912737 98.196444 -9.8062679 154.34804 -389.38523 0 1039700 -389.38538 -389.38538 2.3989098 -0.95680521 3.4463942 4.7071402 -389.38538 0 1039800 -389.38542 -389.38542 -0.0051440682 -0.14655369 0.044057358 0.087064127 -389.38542 0 1039900 -389.38542 -389.38542 0.023436396 0.026588931 -0.22707517 0.27079543 -389.38542 0 1040000 -389.38542 -389.38542 -0.011569411 0.043744133 0.030684953 -0.10913732 -389.38542 0 1040100 -389.38542 -389.38542 0.063049654 0.26377898 -0.22770459 0.15307457 -389.38542 0 1040200 -389.38542 -389.38542 0.0015011813 0.0016065126 0.0016890976 0.0012079336 -389.38542 0 1040300 -389.38542 -389.38542 0.00034018718 0.00039009979 0.00038311227 0.00024734949 -389.38542 0 1040400 -389.38542 -389.38542 1.6464703e-06 1.5212472e-06 1.8082721e-06 1.6098916e-06 -389.38542 0 1040500 -389.38542 -389.38542 1.6748763e-08 -2.5409416e-08 6.689519e-08 8.7605154e-09 -389.38542 0 1040600 -389.38542 -389.38542 5.9697734e-09 -6.8490837e-09 -3.0894474e-08 5.5652877e-08 -389.38542 0 1040657 -389.38542 -389.38542 5.7729118e-09 1.4357541e-08 -1.1192175e-09 4.0804122e-09 -389.38542 0 Loop time of 0.777733 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385230603 -389.385417914 -389.385417914 Force two-norm initial, final = 0.220687 1.86516e-11 Force max component initial, final = 0.18328 1.70489e-11 Final line search alpha, max atom move = 1 1.70489e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64777 | 0.64777 | 0.64777 | 0.0 | 83.29 Neigh | 0.022184 | 0.022184 | 0.022184 | 0.0 | 2.85 Comm | 0.025315 | 0.025315 | 0.025315 | 0.0 | 3.26 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.13 Other | | 0.08126 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040657 -389.37195 -389.37195 48.011777 40.278021 -16.201964 119.95927 -389.37195 0 1040700 -389.37203 -389.37203 -0.78531309 -1.3465645 -3.7691497 2.7597749 -389.37203 0 1040800 -389.37204 -389.37204 1.0549265 0.73732291 2.2411932 0.1862634 -389.37204 0 1040900 -389.37204 -389.37204 0.61627599 0.63923907 -0.029103381 1.2386923 -389.37204 0 1041000 -389.37204 -389.37204 0.7225973 0.083257176 1.6534678 0.43106698 -389.37204 0 1041100 -389.37204 -389.37204 0.018459302 -0.059342061 0.19453856 -0.079818596 -389.37204 0 1041200 -389.37204 -389.37204 0.071805754 0.00074387538 0.20044888 0.014224506 -389.37204 0 1041300 -389.37204 -389.37204 0.034202904 -0.0058899293 0.046727452 0.061771189 -389.37204 0 1041400 -389.37204 -389.37204 0.0003682948 0.0014235456 -0.00011856196 -0.00020009924 -389.37204 0 1041500 -389.37204 -389.37204 3.7062132e-06 -0.00033251051 0.000315976 2.7653141e-05 -389.37204 0 1041508 -389.37204 -389.37204 1.8121218e-06 -1.1563763e-06 -3.9130596e-05 4.5723338e-05 -389.37204 0 Loop time of 0.642127 on 1 procs for 851 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371954791 -389.372037113 -389.372037113 Force two-norm initial, final = 0.152737 7.96463e-08 Force max component initial, final = 0.142461 5.42972e-08 Final line search alpha, max atom move = 1 5.42972e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54167 | 0.54167 | 0.54167 | 0.0 | 84.36 Neigh | 0.011634 | 0.011634 | 0.011634 | 0.0 | 1.81 Comm | 0.020774 | 0.020774 | 0.020774 | 0.0 | 3.24 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.13 Other | | 0.06702 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041508 -389.36023 -389.36023 17.364488 -36.956095 -8.2316062 97.281164 -389.36023 0 1041600 -389.36028 -389.36028 0.88276283 1.1269896 0.27182401 1.2494749 -389.36028 0 1041700 -389.36028 -389.36028 -0.13249699 -0.11875974 -0.1011695 -0.17756173 -389.36028 0 1041800 -389.36028 -389.36028 0.01614966 0.014189659 0.13419159 -0.09993227 -389.36028 0 1041900 -389.36028 -389.36028 0.0080452774 0.0050770169 0.025480498 -0.0064216824 -389.36028 0 1042000 -389.36028 -389.36028 -2.5170952e-06 -0.0022337657 0.0018257416 0.0004004728 -389.36028 0 1042100 -389.36028 -389.36028 -4.0008148e-05 -4.8685859e-05 -5.6096356e-05 -1.5242229e-05 -389.36028 0 1042200 -389.36028 -389.36028 6.6905317e-09 2.6227553e-08 7.9761819e-09 -1.413214e-08 -389.36028 0 1042300 -389.36028 -389.36028 1.9571448e-08 3.8103446e-08 -7.8993434e-09 2.8510242e-08 -389.36028 0 1042400 -389.36028 -389.36028 -3.8074612e-09 -6.6820904e-09 -6.709491e-09 1.969198e-09 -389.36028 0 1042414 -389.36028 -389.36028 5.4541421e-10 2.8507555e-09 1.3258621e-09 -2.540375e-09 -389.36028 0 Loop time of 0.723472 on 1 procs for 906 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360231338 -389.360279212 -389.360279212 Force two-norm initial, final = 0.124505 4.97085e-12 Force max component initial, final = 0.115537 3.386e-12 Final line search alpha, max atom move = 1 3.386e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61135 | 0.61135 | 0.61135 | 0.0 | 84.50 Neigh | 0.0096509 | 0.0096509 | 0.0096509 | 0.0 | 1.33 Comm | 0.023245 | 0.023245 | 0.023245 | 0.0 | 3.21 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.13 Other | | 0.07808 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042414 -389.35471 -389.35471 -10.627284 -93.825779 -9.1434094 71.087335 -389.35471 0 1042500 -389.35475 -389.35475 1.308094 1.3524478 1.5721798 0.99965448 -389.35475 0 1042600 -389.35475 -389.35475 -0.27542337 -0.40469969 -0.30057134 -0.12099909 -389.35475 0 1042700 -389.35475 -389.35475 -0.082433612 -0.11025253 -0.092962626 -0.044085675 -389.35475 0 1042800 -389.35475 -389.35475 -0.0060743203 -0.0066697928 -0.00902438 -0.0025287882 -389.35475 0 1042900 -389.35475 -389.35475 -3.4247722e-06 -0.00011478761 4.6607329e-05 5.7905962e-05 -389.35475 0 1043000 -389.35475 -389.35475 -1.5758711e-05 -1.756445e-05 -9.6779389e-06 -2.0033745e-05 -389.35475 0 1043044 -389.35475 -389.35475 2.0672716e-06 9.8910611e-06 -2.3536341e-06 -1.3356121e-06 -389.35475 0 Loop time of 0.4744 on 1 procs for 630 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 = -389.354711464 -389.354754861 -389.354754861 Force two-norm initial, final = 0.141285 1.24571e-08 Force max component initial, final = 0.111436 1.17489e-08 Final line search alpha, max atom move = 1 1.17489e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40282 | 0.40282 | 0.40282 | 0.0 | 84.91 Neigh | 0.0064974 | 0.0064974 | 0.0064974 | 0.0 | 1.37 Comm | 0.015172 | 0.015172 | 0.015172 | 0.0 | 3.20 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.13 Other | | 0.0492 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043044 -389.35934 -389.35934 -34.706378 -135.78081 -16.974231 48.635908 -389.35934 0 1043100 -389.35943 -389.35943 -0.29254686 -0.20919573 -0.56584883 -0.10259603 -389.35943 0 1043200 -389.35943 -389.35943 -0.1119299 -0.12448419 -0.17639045 -0.034915067 -389.35943 0 1043300 -389.35943 -389.35943 -0.12805374 -0.081344823 -0.096732655 -0.20608373 -389.35943 0 1043400 -389.35943 -389.35943 0.076549132 -0.24360093 0.23048445 0.24276388 -389.35943 0 1043459 -389.35943 -389.35943 -0.013166735 -0.012914145 -0.014538104 -0.012047956 -389.35943 0 Loop time of 0.287852 on 1 procs for 415 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359339409 -389.359429857 -389.359429857 Force two-norm initial, final = 0.176003 3.19633e-05 Force max component initial, final = 0.161264 1.72656e-05 Final line search alpha, max atom move = 1 1.72656e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24445 | 0.24445 | 0.24445 | 0.0 | 84.92 Neigh | 0.0049639 | 0.0049639 | 0.0049639 | 0.0 | 1.72 Comm | 0.0089519 | 0.0089519 | 0.0089519 | 0.0 | 3.11 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.13 Other | | 0.02905 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1043459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043459 -389.37267 -389.37267 62.542886 78.387224 2.1010087 107.14043 -389.37267 0 1043500 -389.37275 -389.37275 16.169585 26.314761 11.456859 10.737136 -389.37275 0 1043600 -389.37276 -389.37276 -0.26251529 -0.3001526 -0.53673277 0.049339509 -389.37276 0 1043700 -389.37276 -389.37276 -0.91475564 -0.79395294 -0.064419104 -1.8858949 -389.37276 0 1043800 -389.37276 -389.37276 -0.42921753 -0.74581233 -0.089832379 -0.45200786 -389.37276 0 1043900 -389.37276 -389.37276 0.0081512999 -9.0206068e-05 0.0079370752 0.01660703 -389.37276 0 1044000 -389.37276 -389.37276 0.0095588178 0.0041961007 0.0098084881 0.014671865 -389.37276 0 1044100 -389.37276 -389.37276 0.00092700126 -0.0049152268 0.0030731047 0.0046231259 -389.37276 0 1044138 -389.37276 -389.37276 0.0065180129 0.0069140304 0.0063243575 0.0063156506 -389.37276 0 Loop time of 0.507164 on 1 procs for 679 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372674451 -389.372759959 -389.372759959 Force two-norm initial, final = 0.160082 1.47813e-05 Force max component initial, final = 0.127244 8.21166e-06 Final line search alpha, max atom move = 1 8.21166e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42695 | 0.42695 | 0.42695 | 0.0 | 84.18 Neigh | 0.010965 | 0.010965 | 0.010965 | 0.0 | 2.16 Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 3.20 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.13 Other | | 0.0522 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044138 -389.39098 -389.39098 122.67568 194.28277 8.0152128 165.72904 -389.39098 0 1044200 -389.39114 -389.39114 1.2865623 2.7591793 -0.38483763 1.4853451 -389.39114 0 1044300 -389.39115 -389.39115 0.40433038 -0.86385357 0.91186382 1.1649809 -389.39115 0 1044400 -389.39115 -389.39115 0.38040487 0.46585698 0.00070477193 0.67465286 -389.39115 0 1044500 -389.39115 -389.39115 -0.0029539672 -0.0057302848 -0.1005598 0.097428186 -389.39115 0 1044600 -389.39115 -389.39115 0.0012320145 -0.0098263346 0.0067262943 0.0067960838 -389.39115 0 1044700 -389.39115 -389.39115 0.00045748651 0.00054301466 0.00030679698 0.00052264791 -389.39115 0 1044800 -389.39115 -389.39115 1.5498326e-06 -2.8548481e-07 6.6023385e-06 -1.6673559e-06 -389.39115 0 1044900 -389.39115 -389.39115 -8.4644971e-07 4.2000143e-06 -3.4029974e-06 -3.336366e-06 -389.39115 0 1045000 -389.39115 -389.39115 9.3351361e-08 8.4514283e-08 1.1962095e-07 7.5918848e-08 -389.39115 0 1045065 -389.39115 -389.39115 5.3827782e-09 -7.2096585e-09 5.0561093e-09 1.8301884e-08 -389.39115 0 Loop time of 0.659821 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390983497 -389.391150657 -389.391150657 Force two-norm initial, final = 0.304452 2.60396e-11 Force max component initial, final = 0.230757 2.17387e-11 Final line search alpha, max atom move = 1 2.17387e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56161 | 0.56161 | 0.56161 | 0.0 | 85.12 Neigh | 0.0090292 | 0.0090292 | 0.0090292 | 0.0 | 1.37 Comm | 0.020764 | 0.020764 | 0.020764 | 0.0 | 3.15 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.13 Other | | 0.06738 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045065 -389.41149 -389.41149 138.31752 178.18573 16.179479 220.58736 -389.41149 0 1045100 -389.41173 -389.41173 4.5932614 4.4951198 4.5009476 4.7837169 -389.41173 0 1045200 -389.41179 -389.41179 -0.48578627 -2.748752 1.9553617 -0.66396856 -389.41179 0 1045300 -389.41179 -389.41179 -0.049944297 -0.058686674 -0.051936685 -0.039209532 -389.41179 0 1045400 -389.41179 -389.41179 -0.01742108 -0.019774989 -0.037307937 0.004819686 -389.41179 0 1045500 -389.41179 -389.41179 -0.0011320277 0.0052435575 -0.0046969991 -0.0039426415 -389.41179 0 1045566 -389.41179 -389.41179 -0.00071324903 -0.00044798202 -0.00054277655 -0.0011489885 -389.41179 0 Loop time of 0.409893 on 1 procs for 501 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 = -389.411489728 -389.411786288 -389.411786288 Force two-norm initial, final = 0.338699 1.7437e-06 Force max component initial, final = 0.262045 1.36491e-06 Final line search alpha, max atom move = 1 1.36491e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32878 | 0.32878 | 0.32878 | 0.0 | 80.21 Neigh | 0.025302 | 0.025302 | 0.025302 | 0.0 | 6.17 Comm | 0.013977 | 0.013977 | 0.013977 | 0.0 | 3.41 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.13 Other | | 0.04122 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045566 -389.43149 -389.43149 127.28885 105.53183 28.443184 247.89154 -389.43149 0 1045600 -389.43194 -389.43194 14.731288 9.9067903 16.868452 17.418623 -389.43194 0 1045700 -389.43208 -389.43208 -0.43062942 -0.79027761 0.38039995 -0.88201059 -389.43208 0 1045800 -389.43208 -389.43208 0.13958004 -0.42704217 0.39290806 0.45287422 -389.43208 0 1045900 -389.43208 -389.43208 -0.024411231 0.36859398 -0.213664 -0.22816367 -389.43208 0 1046000 -389.43208 -389.43208 0.052761672 0.054790953 -0.0092085334 0.1127026 -389.43208 0 1046100 -389.43208 -389.43208 0.012297065 0.002714588 0.030401205 0.0037754015 -389.43208 0 1046200 -389.43208 -389.43208 0.078125202 -0.04490411 0.15772546 0.12155425 -389.43208 0 1046300 -389.43208 -389.43208 0.0027738253 -0.0053559308 -0.0086221688 0.022299575 -389.43208 0 1046400 -389.43208 -389.43208 0.0077888107 0.007833953 0.0022410075 0.013291472 -389.43208 0 1046500 -389.43208 -389.43208 4.6238665e-05 -0.0004413846 0.00048162609 9.8474505e-05 -389.43208 0 1046600 -389.43208 -389.43208 3.9326963e-07 -5.5543637e-07 2.7728105e-06 -1.0375653e-06 -389.43208 0 1046700 -389.43208 -389.43208 -1.5178646e-06 -2.0573034e-06 -1.1353772e-06 -1.3609132e-06 -389.43208 0 1046800 -389.43208 -389.43208 -1.9784941e-09 -8.3784104e-10 -5.1308138e-09 3.3172459e-11 -389.43208 0 1046806 -389.43208 -389.43208 -3.1853963e-08 -4.9721269e-08 -2.9193959e-08 -1.6646661e-08 -389.43208 0 Loop time of 0.941658 on 1 procs for 1240 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431490711 -389.432080678 -389.432080678 Force two-norm initial, final = 0.323361 7.25025e-11 Force max component initial, final = 0.294543 5.90946e-11 Final line search alpha, max atom move = 1 5.90946e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78382 | 0.78382 | 0.78382 | 0.0 | 83.24 Neigh | 0.026304 | 0.026304 | 0.026304 | 0.0 | 2.79 Comm | 0.030728 | 0.030728 | 0.030728 | 0.0 | 3.26 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.03 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.13 Other | | 0.0993 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046806 -389.44828 -389.44828 -46.342189 -32.596131 1.2611003 -107.69154 -389.44828 0 1046900 -389.44844 -389.44844 5.4418655 6.7036667 4.251768 5.370162 -389.44844 0 1047000 -389.44844 -389.44844 0.049720143 0.093214162 0.046393915 0.0095523505 -389.44844 0 1047100 -389.44844 -389.44844 0.091833436 0.33940261 0.050206398 -0.1141087 -389.44844 0 1047200 -389.44844 -389.44844 0.016824042 0.032847547 0.055630054 -0.038005473 -389.44844 0 1047300 -389.44844 -389.44844 0.0070157914 0.0061613685 0.0065238609 0.0083621447 -389.44844 0 1047400 -389.44844 -389.44844 -3.4856703e-05 -0.00020529788 -0.00011508077 0.00021580854 -389.44844 0 1047500 -389.44844 -389.44844 -2.7194537e-06 -2.3848092e-06 -2.5938017e-06 -3.1797502e-06 -389.44844 0 1047600 -389.44844 -389.44844 -8.4730218e-10 2.7623751e-08 -1.5124527e-08 -1.5041131e-08 -389.44844 0 1047607 -389.44844 -389.44844 3.0290197e-09 5.6685708e-09 4.1929961e-09 -7.7450767e-10 -389.44844 0 Loop time of 0.607637 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448276196 -389.448441413 -389.448441413 Force two-norm initial, final = 0.13652 1.2588e-11 Force max component initial, final = 0.127996 6.73654e-12 Final line search alpha, max atom move = 1 6.73654e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50723 | 0.50723 | 0.50723 | 0.0 | 83.47 Neigh | 0.016172 | 0.016172 | 0.016172 | 0.0 | 2.66 Comm | 0.020341 | 0.020341 | 0.020341 | 0.0 | 3.35 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.13 Other | | 0.06297 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047607 -389.45551 -389.45551 -0.69412332 -7.2965257 1.8155031 3.3986526 -389.45551 0 1047700 -389.45552 -389.45552 -0.0013472571 -0.0011113749 -0.0012587622 -0.0016716342 -389.45552 0 1047800 -389.45552 -389.45552 -0.00013081963 0.00023530768 -7.8468374e-05 -0.00054929821 -389.45552 0 1047900 -389.45552 -389.45552 -4.1638983e-06 -3.084972e-06 -4.0964116e-06 -5.3103111e-06 -389.45552 0 1047994 -389.45552 -389.45552 5.4317617e-08 1.9749203e-08 7.5745672e-08 6.7457976e-08 -389.45552 0 Loop time of 0.284556 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455511257 -389.455517137 -389.455517137 Force two-norm initial, final = 0.0134016 1.69248e-10 Force max component initial, final = 0.00867124 9.0016e-11 Final line search alpha, max atom move = 1 9.0016e-11 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24325 | 0.24325 | 0.24325 | 0.0 | 85.48 Neigh | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.33 Comm | 0.0091312 | 0.0091312 | 0.0091312 | 0.0 | 3.21 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.14 Other | | 0.03077 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047994 -389.44788 -389.44788 -108.75463 -82.967824 -23.324347 -219.97172 -389.44788 0 1048000 -389.44804 -389.44804 34.70475 42.478264 63.276897 -1.640911 -389.44804 0 1048100 -389.44823 -389.44823 1.1372722 0.22372055 1.4242514 1.7638447 -389.44823 0 1048200 -389.44823 -389.44823 -0.76969007 -0.28380963 -0.38949419 -1.6357664 -389.44823 0 1048300 -389.44823 -389.44823 -0.53573264 -0.25621949 -0.051641731 -1.2993367 -389.44823 0 1048400 -389.44823 -389.44823 -0.018165968 -0.049989161 0.0032260928 -0.0077348343 -389.44823 0 1048500 -389.44823 -389.44823 -0.003096 -0.0044729027 -0.0018881284 -0.0029269689 -389.44823 0 1048600 -389.44823 -389.44823 -0.0011936822 -0.00880175 0.0023169707 0.0029037328 -389.44823 0 1048700 -389.44823 -389.44823 -3.3764992e-05 -3.4743667e-05 -3.4322314e-05 -3.2228995e-05 -389.44823 0 1048800 -389.44823 -389.44823 8.8124401e-08 5.5231925e-08 1.2325094e-07 8.5890337e-08 -389.44823 0 1048838 -389.44823 -389.44823 -7.9324543e-09 -9.9178399e-09 -7.3539104e-09 -6.5256126e-09 -389.44823 0 Loop time of 0.661311 on 1 procs for 844 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447875501 -389.448231687 -389.448231687 Force two-norm initial, final = 0.281993 1.86941e-11 Force max component initial, final = 0.261415 1.17837e-11 Final line search alpha, max atom move = 1 1.17837e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54958 | 0.54958 | 0.54958 | 0.0 | 83.11 Neigh | 0.01967 | 0.01967 | 0.01967 | 0.0 | 2.97 Comm | 0.021676 | 0.021676 | 0.021676 | 0.0 | 3.28 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.14 Other | | 0.0693 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048838 -389.42042 -389.42042 -150.11515 -148.97538 -37.75708 -263.61299 -389.42042 0 1048900 -389.4208 -389.4208 1.004937 0.94970717 2.174857 -0.10975326 -389.4208 0 1049000 -389.42082 -389.42082 0.22048635 0.0022691885 0.33131599 0.32787386 -389.42082 0 1049100 -389.42082 -389.42082 0.017622603 0.074501044 -0.31625853 0.29462529 -389.42082 0 1049200 -389.42082 -389.42082 -7.147129e-05 0.00021638006 0.00023276178 -0.00066355571 -389.42082 0 1049300 -389.42082 -389.42082 0.00012016396 0.00015890354 9.2043277e-05 0.00010954505 -389.42082 0 1049311 -389.42082 -389.42082 -1.9088074e-05 -2.0702885e-05 -2.0541102e-05 -1.6020234e-05 -389.42082 0 Loop time of 0.378473 on 1 procs for 473 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 = -389.42042404 -389.42081926 -389.42081926 Force two-norm initial, final = 0.364001 4.04904e-08 Force max component initial, final = 0.313214 2.45935e-08 Final line search alpha, max atom move = 1 2.45935e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30421 | 0.30421 | 0.30421 | 0.0 | 80.38 Neigh | 0.022417 | 0.022417 | 0.022417 | 0.0 | 5.92 Comm | 0.012899 | 0.012899 | 0.012899 | 0.0 | 3.41 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.12 Other | | 0.03839 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049311 -389.36473 -389.36473 -7.0574423 -77.910683 -36.284237 93.022593 -389.36473 0 1049400 -389.36549 -389.36549 0.11985656 0.35931174 0.13655093 -0.13629299 -389.36549 0 1049500 -389.36549 -389.36549 0.045567994 0.32013211 -0.23546795 0.052039818 -389.36549 0 1049600 -389.36549 -389.36549 0.0034869353 0.0012630495 0.0030415984 0.006156158 -389.36549 0 1049700 -389.36549 -389.36549 6.5451902e-06 -4.0522792e-05 4.1846369e-05 1.8311994e-05 -389.36549 0 1049800 -389.36549 -389.36549 1.4901941e-07 7.6460965e-08 1.9075243e-07 1.7984482e-07 -389.36549 0 1049854 -389.36549 -389.36549 -4.2991588e-08 -5.0050193e-08 -3.2285909e-08 -4.6638663e-08 -389.36549 0 Loop time of 0.417974 on 1 procs for 543 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 = -389.364732331 -389.365486335 -389.365486335 Force two-norm initial, final = 0.185768 9.11097e-11 Force max component initial, final = 0.110501 5.94633e-11 Final line search alpha, max atom move = 1 5.94633e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35415 | 0.35415 | 0.35415 | 0.0 | 84.73 Neigh | 0.0053642 | 0.0053642 | 0.0053642 | 0.0 | 1.28 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 3.18 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.14 Other | | 0.04451 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049854 -389.27979 -389.27979 147.05996 25.246804 -2.4178684 418.35093 -389.27979 0 1049900 -389.28287 -389.28287 18.822502 15.973907 11.158123 29.335475 -389.28287 0 1050000 -389.28301 -389.28301 0.91829139 1.607431 0.81035317 0.33708999 -389.28301 0 1050100 -389.28301 -389.28301 0.54757001 0.64867409 0.4578448 0.53619113 -389.28301 0 1050200 -389.28301 -389.28301 0.082708941 0.031794325 0.026695666 0.18963683 -389.28301 0 1050300 -389.28301 -389.28301 0.017717926 0.0078277205 0.088750002 -0.043423943 -389.28301 0 1050341 -389.28301 -389.28301 0.0035990259 0.0040128508 0.0026860955 0.0040981315 -389.28301 0 Loop time of 0.386136 on 1 procs for 487 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279793253 -389.28301203 -389.28301203 Force two-norm initial, final = 0.539994 7.54761e-06 Force max component initial, final = 0.496959 4.86741e-06 Final line search alpha, max atom move = 1 4.86741e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29965 | 0.29965 | 0.29965 | 0.0 | 77.60 Neigh | 0.03513 | 0.03513 | 0.03513 | 0.0 | 9.10 Comm | 0.013716 | 0.013716 | 0.013716 | 0.0 | 3.55 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.13 Other | | 0.03707 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050341 -389.17578 -389.17578 292.79339 151.62187 54.204535 672.55376 -389.17578 0 1050400 -389.18213 -389.18213 0.62253285 -0.27190003 1.2567558 0.88274275 -389.18213 0 1050500 -389.18228 -389.18228 -5.3922521 -5.988776 -3.9162991 -6.2716811 -389.18228 0 1050600 -389.18229 -389.18229 -0.17578318 -0.26767248 0.30367276 -0.56334981 -389.18229 0 1050700 -389.18229 -389.18229 7.6025053e-05 0.0024685312 0.0010557721 -0.0032962281 -389.18229 0 1050800 -389.18229 -389.18229 0.00017146252 -0.00033786297 -3.7448308e-05 0.00088969885 -389.18229 0 1050878 -389.18229 -389.18229 4.833918e-07 -4.730785e-06 1.1418705e-05 -5.237745e-06 -389.18229 0 Loop time of 0.408684 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175783359 -389.182290741 -389.182290741 Force two-norm initial, final = 0.870616 1.72015e-08 Force max component initial, final = 0.799105 1.35725e-08 Final line search alpha, max atom move = 1 1.35725e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33373 | 0.33373 | 0.33373 | 0.0 | 81.66 Neigh | 0.019348 | 0.019348 | 0.019348 | 0.0 | 4.73 Comm | 0.013592 | 0.013592 | 0.013592 | 0.0 | 3.33 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.13 Other | | 0.0414 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050878 -389.06518 -389.06518 375.57252 211.12941 95.97677 819.61138 -389.06518 0 1050900 -389.07303 -389.07303 -45.66109 -5.8740605 -164.46681 33.357605 -389.07303 0 1051000 -389.0741 -389.0741 1.2871954 0.19142606 0.84313766 2.8270226 -389.0741 0 1051100 -389.07411 -389.07411 -0.25443428 -1.1431588 0.67590461 -0.29604868 -389.07411 0 1051200 -389.07411 -389.07411 -0.39852981 -0.51404935 -0.31999039 -0.36154969 -389.07411 0 1051300 -389.07411 -389.07411 -0.10073127 -0.086685918 -0.13313687 -0.08237102 -389.07411 0 1051400 -389.07411 -389.07411 -0.015977103 -0.014520582 -0.020379582 -0.013031144 -389.07411 0 1051497 -389.07411 -389.07411 0.007677284 0.01372794 0.0048370531 0.0044668586 -389.07411 0 Loop time of 0.495207 on 1 procs for 619 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065182449 -389.074114321 -389.074114321 Force two-norm initial, final = 1.0635 1.97173e-05 Force max component initial, final = 0.97428 1.63316e-05 Final line search alpha, max atom move = 1 1.63316e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40158 | 0.40158 | 0.40158 | 0.0 | 81.09 Neigh | 0.024473 | 0.024473 | 0.024473 | 0.0 | 4.94 Comm | 0.016931 | 0.016931 | 0.016931 | 0.0 | 3.42 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.13 Other | | 0.05149 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14355 ave 14355 max 14355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14355 Ave neighs/atom = 123.75 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051497 -388.95351 -388.95351 375.61551 225.6228 90.430161 810.79357 -388.95351 0 1051500 -388.95444 -388.95444 553.64859 534.67441 516.50008 609.77128 -388.95444 0 1051600 -388.96198 -388.96198 -4.278092 -1.2478523 -2.5184554 -9.0679683 -388.96198 0 1051700 -388.96202 -388.96202 0.86227459 1.2462683 -0.1545647 1.4951202 -388.96202 0 1051800 -388.96202 -388.96202 0.0063174293 -0.013750491 0.039184492 -0.0064817135 -388.96202 0 1051900 -388.96202 -388.96202 -0.062293775 0.053007634 -0.20258252 -0.037306443 -388.96202 0 1052000 -388.96202 -388.96202 -0.0039128576 -0.0033854454 -0.0046308321 -0.0037222954 -388.96202 0 1052068 -388.96202 -388.96202 1.6702417e-05 0.00014080543 -0.00023131112 0.00014061295 -388.96202 0 Loop time of 0.458264 on 1 procs for 571 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 = -388.953511351 -388.962022002 -388.962022002 Force two-norm initial, final = 1.0597 3.66574e-07 Force max component initial, final = 0.964374 2.75255e-07 Final line search alpha, max atom move = 1 2.75255e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36192 | 0.36192 | 0.36192 | 0.0 | 78.98 Neigh | 0.033258 | 0.033258 | 0.033258 | 0.0 | 7.26 Comm | 0.016139 | 0.016139 | 0.016139 | 0.0 | 3.52 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.12 Other | | 0.04622 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052068 -388.84389 -388.84389 494.92276 387.22534 177.55083 919.9921 -388.84389 0 1052100 -388.8542 -388.8542 -17.090929 -17.968132 -16.192619 -17.112037 -388.8542 0 1052200 -388.85485 -388.85485 -23.073596 5.1582435 -49.639999 -24.739031 -388.85485 0 1052300 -388.85489 -388.85489 -1.0473585 -0.3971894 -1.8416637 -0.90322252 -388.85489 0 1052400 -388.85489 -388.85489 -0.84011298 0.1877105 -1.9271899 -0.78085957 -388.85489 0 1052500 -388.85489 -388.85489 0.28950163 0.22463419 -0.092319768 0.73619047 -388.85489 0 1052600 -388.85489 -388.85489 0.58439098 0.97995452 -0.028935634 0.80215404 -388.85489 0 1052700 -388.85489 -388.85489 0.0970452 -0.050336853 0.17864068 0.16283178 -388.85489 0 1052800 -388.85489 -388.85489 -0.019557894 -0.035595791 -0.011129496 -0.011948396 -388.85489 0 1052900 -388.85489 -388.85489 -0.00010905444 -0.015968222 0.0022478583 0.013393201 -388.85489 0 1052980 -388.85489 -388.85489 -0.00044845096 -0.00029110699 -0.00091338323 -0.00014086265 -388.85489 0 Loop time of 0.705257 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.843894529 -388.854891712 -388.854891712 Force two-norm initial, final = 1.25756 1.18294e-06 Force max component initial, final = 1.09484 1.0877e-06 Final line search alpha, max atom move = 1 1.0877e-06 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57846 | 0.57846 | 0.57846 | 0.0 | 82.02 Neigh | 0.028601 | 0.028601 | 0.028601 | 0.0 | 4.06 Comm | 0.023926 | 0.023926 | 0.023926 | 0.0 | 3.39 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.14 Other | | 0.07311 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052980 -388.74808 -388.74808 451.11733 308.68532 163.34023 881.32643 -388.74808 0 1053000 -388.75764 -388.75764 74.45772 154.79886 122.11842 -53.544126 -388.75764 0 1053100 -388.75968 -388.75968 19.599611 12.875857 16.13435 29.788627 -388.75968 0 1053200 -388.7597 -388.7597 -2.3862102 -1.1966001 -3.784688 -2.1773423 -388.7597 0 1053300 -388.75971 -388.75971 -5.8222447 -10.527949 -2.2448845 -4.6939011 -388.75971 0 1053400 -388.75972 -388.75972 0.049217919 -0.0036596053 0.10044925 0.050864111 -388.75972 0 1053500 -388.75972 -388.75972 0.10061268 0.37923379 -0.028573508 -0.048822229 -388.75972 0 1053600 -388.75972 -388.75972 0.12880354 -0.13382557 0.016549124 0.50368705 -388.75972 0 1053700 -388.75972 -388.75972 -0.0097486112 -0.021447942 -0.011164168 0.0033662761 -388.75972 0 1053800 -388.75972 -388.75972 0.0095279284 0.016570821 0.0048942933 0.0071186708 -388.75972 0 1053900 -388.75972 -388.75972 1.5471355e-05 2.1676275e-05 1.6232588e-05 8.5052028e-06 -388.75972 0 1054000 -388.75972 -388.75972 8.380562e-06 4.3793542e-06 1.5597545e-05 5.1647865e-06 -388.75972 0 1054100 -388.75972 -388.75972 5.6126357e-08 5.6915469e-08 4.8760417e-08 6.2703185e-08 -388.75972 0 1054200 -388.75972 -388.75972 -2.1028739e-10 -1.3996392e-09 -3.476023e-09 4.2448e-09 -388.75972 0 1054286 -388.75972 -388.75972 2.1773255e-09 4.214626e-09 1.1651863e-09 1.1521643e-09 -388.75972 0 Loop time of 1.00534 on 1 procs for 1306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.748077802 -388.759722865 -388.759722865 Force two-norm initial, final = 1.17576 6.86952e-12 Force max component initial, final = 1.04962 5.02419e-12 Final line search alpha, max atom move = 1 5.02419e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82215 | 0.82215 | 0.82215 | 0.0 | 81.78 Neigh | 0.044621 | 0.044621 | 0.044621 | 0.0 | 4.44 Comm | 0.03431 | 0.03431 | 0.03431 | 0.0 | 3.41 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.03 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.13 Other | | 0.1027 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 119 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054286 -388.77878 -388.77878 5.0659667 38.583132 38.451654 -61.836885 -388.77878 0 1054300 -388.77893 -388.77893 1.1986849 0.12075719 14.134812 -10.659514 -388.77893 0 1054400 -388.77896 -388.77896 0.17884519 0.35142736 0.1516152 0.033493005 -388.77896 0 1054500 -388.77896 -388.77896 0.088894409 0.14545936 0.092804513 0.028419349 -388.77896 0 1054600 -388.77896 -388.77896 0.10478896 0.12458037 -0.041241155 0.23102767 -388.77896 0 1054700 -388.77896 -388.77896 -0.0034123804 -0.0036294896 -0.003846354 -0.0027612976 -388.77896 0 1054731 -388.77896 -388.77896 0.00040256638 -0.0039576341 0.0043813839 0.0007839493 -388.77896 0 Loop time of 0.349604 on 1 procs for 445 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.778777451 -388.778961744 -388.778961744 Force two-norm initial, final = 0.105962 7.12548e-06 Force max component initial, final = 0.0737103 5.22228e-06 Final line search alpha, max atom move = 1 5.22228e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29059 | 0.29059 | 0.29059 | 0.0 | 83.12 Neigh | 0.0099835 | 0.0099835 | 0.0099835 | 0.0 | 2.86 Comm | 0.011365 | 0.011365 | 0.011365 | 0.0 | 3.25 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.14 Other | | 0.03708 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054731 -388.69212 -388.69212 405.11613 335.85889 129.55171 749.9378 -388.69212 0 1054800 -388.70258 -388.70258 -13.75342 -1.4737984 -9.6473657 -30.139097 -388.70258 0 1054900 -388.70298 -388.70298 1.1711022 1.1266057 1.30132 1.085381 -388.70298 0 1055000 -388.70299 -388.70299 -2.4609566 -1.9400513 -2.465879 -2.9769396 -388.70299 0 1055100 -388.70299 -388.70299 -0.14002016 -0.12217565 -0.14374843 -0.15413641 -388.70299 0 1055200 -388.70299 -388.70299 -0.10619116 -0.068339789 -0.15824625 -0.091987446 -388.70299 0 1055300 -388.70299 -388.70299 -0.016678966 0.0061730939 0.0015550695 -0.057765062 -388.70299 0 1055400 -388.70299 -388.70299 -0.0079126275 -0.0089310106 -0.0081126661 -0.0066942058 -388.70299 0 1055471 -388.70299 -388.70299 -0.0047425055 0.013077509 -0.01733374 -0.009971286 -388.70299 0 Loop time of 0.609078 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692117571 -388.70299376 -388.70299376 Force two-norm initial, final = 1.03023 2.87455e-05 Force max component initial, final = 0.893885 2.06841e-05 Final line search alpha, max atom move = 1 2.06841e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46846 | 0.46846 | 0.46846 | 0.0 | 76.91 Neigh | 0.058343 | 0.058343 | 0.058343 | 0.0 | 9.58 Comm | 0.021812 | 0.021812 | 0.021812 | 0.0 | 3.58 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.12 Other | | 0.05956 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 150 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055471 -388.63831 -388.63831 333.85744 331.64949 103.35802 566.56481 -388.63831 0 1055500 -388.64657 -388.64657 -279.71552 -228.36187 -105.6058 -505.17889 -388.64657 0 1055600 -388.65041 -388.65041 -66.353175 -93.35608 3.7067184 -109.41016 -388.65041 0 1055700 -388.65048 -388.65048 -0.62952317 -0.53992313 -0.57661684 -0.77202954 -388.65048 0 1055800 -388.65049 -388.65049 -0.168397 -0.16865423 -0.1640718 -0.17246498 -388.65049 0 1055900 -388.65049 -388.65049 -0.0003964067 0.0017306157 -0.0086446437 0.0057248079 -388.65049 0 1056000 -388.65049 -388.65049 0.00040992809 0.00044659784 0.00044202504 0.0003411614 -388.65049 0 1056100 -388.65049 -388.65049 -1.860757e-05 -2.7263736e-05 7.2030755e-06 -3.5762048e-05 -388.65049 0 1056200 -388.65049 -388.65049 5.470977e-07 -4.6984884e-06 2.3825446e-06 3.9572369e-06 -388.65049 0 1056300 -388.65049 -388.65049 -8.6063867e-08 -1.3472054e-07 -8.5842051e-08 -3.7629014e-08 -388.65049 0 1056375 -388.65049 -388.65049 9.2835527e-10 -4.9781246e-10 1.5313911e-09 1.7514872e-09 -388.65049 0 Loop time of 0.724823 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.638308895 -388.650487995 -388.650487995 Force two-norm initial, final = 0.82459 5.03423e-12 Force max component initial, final = 0.675991 2.08908e-12 Final line search alpha, max atom move = 1 2.08908e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55852 | 0.55852 | 0.55852 | 0.0 | 77.06 Neigh | 0.068203 | 0.068203 | 0.068203 | 0.0 | 9.41 Comm | 0.026059 | 0.026059 | 0.026059 | 0.0 | 3.60 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.13 Other | | 0.07092 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 176 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056375 -388.61006 -388.61006 258.58171 298.53636 70.120959 407.0878 -388.61006 0 1056400 -388.61594 -388.61594 -11.506961 -25.38987 -24.054282 14.92327 -388.61594 0 1056500 -388.61727 -388.61727 1.2998416 -15.310857 -1.5504895 20.760872 -388.61727 0 1056600 -388.61773 -388.61773 -0.96013611 -0.32267549 -2.0127379 -0.54499495 -388.61773 0 1056700 -388.61773 -388.61773 -0.2055062 1.8068126 -0.22769538 -2.1956358 -388.61773 0 1056800 -388.61773 -388.61773 0.33792825 0.37324736 0.34338128 0.2971561 -388.61773 0 1056900 -388.61773 -388.61773 0.011994819 0.037150183 0.021017532 -0.022183257 -388.61773 0 1057000 -388.61773 -388.61773 0.12744484 0.1091943 0.094162869 0.17897734 -388.61773 0 1057100 -388.61773 -388.61773 0.065993634 0.14376752 0.042441096 0.01177229 -388.61773 0 1057200 -388.61773 -388.61773 0.00021588837 -0.0017505445 -0.0070382049 0.0094364145 -388.61773 0 1057300 -388.61773 -388.61773 0.00010304328 -0.00022873497 0.00033849902 0.0001993658 -388.61773 0 1057362 -388.61773 -388.61773 5.7446216e-06 2.2044434e-05 5.5103936e-05 -5.9914505e-05 -388.61773 0 Loop time of 0.791257 on 1 procs for 987 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 = -388.610057489 -388.617731582 -388.617731582 Force two-norm initial, final = 0.633067 1.05372e-07 Force max component initial, final = 0.486336 7.15685e-08 Final line search alpha, max atom move = 1 7.15685e-08 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61583 | 0.61583 | 0.61583 | 0.0 | 77.83 Neigh | 0.068086 | 0.068086 | 0.068086 | 0.0 | 8.60 Comm | 0.027933 | 0.027933 | 0.027933 | 0.0 | 3.53 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.03 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.13 Other | | 0.07814 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 194 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057362 -388.59708 -388.59708 339.42849 422.93564 96.086254 499.26356 -388.59708 0 1057400 -388.60851 -388.60851 189.55271 356.87557 217.95263 -6.1700815 -388.60851 0 1057500 -388.61632 -388.61632 -0.43387528 5.506776 1.285113 -8.0935148 -388.61632 0 1057600 -388.6172 -388.6172 -2.404146 -2.8054652 1.3728344 -5.7798073 -388.6172 0 1057700 -388.6173 -388.6173 1.3085489 2.5020892 -1.8904212 3.3139787 -388.6173 0 1057800 -388.61731 -388.61731 -0.074624388 -0.044030938 0.80407514 -0.98391737 -388.61731 0 1057900 -388.61731 -388.61731 -0.77508873 -0.59731408 -1.2606796 -0.46727251 -388.61731 0 1058000 -388.61731 -388.61731 -0.17068857 -0.41047488 0.10284177 -0.20443259 -388.61731 0 1058100 -388.61731 -388.61731 -0.36996762 -0.41736713 -0.32672376 -0.36581197 -388.61731 0 1058200 -388.61731 -388.61731 0.050367241 0.04792341 0.069718276 0.033460038 -388.61731 0 1058300 -388.61731 -388.61731 0.019774493 0.029348978 0.036305034 -0.0063305327 -388.61731 0 1058375 -388.61731 -388.61731 -0.0066095157 0.0013765386 -0.013415335 -0.0077897508 -388.61731 0 Loop time of 0.827397 on 1 procs for 1013 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597084187 -388.617309413 -388.617309413 Force two-norm initial, final = 0.807283 2.47182e-05 Force max component initial, final = 0.597074 1.60954e-05 Final line search alpha, max atom move = 1 1.60954e-05 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6213 | 0.6213 | 0.6213 | 0.0 | 75.09 Neigh | 0.09461 | 0.09461 | 0.09461 | 0.0 | 11.43 Comm | 0.030479 | 0.030479 | 0.030479 | 0.0 | 3.68 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.12 Other | | 0.07978 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 252 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058375 -388.63009 -388.63009 216.58089 205.6969 148.55338 295.4924 -388.63009 0 1058400 -388.6318 -388.6318 79.248747 127.02443 75.316647 35.405163 -388.6318 0 1058500 -388.63222 -388.63222 0.70295027 2.8244887 -2.5136399 1.798002 -388.63222 0 1058600 -388.63223 -388.63223 0.015347027 -0.44058968 0.096278184 0.39035258 -388.63223 0 1058700 -388.63223 -388.63223 -0.54934027 -0.57528984 -0.77405325 -0.29867773 -388.63223 0 1058800 -388.63223 -388.63223 0.1186064 0.13838504 0.10452367 0.1129105 -388.63223 0 1058900 -388.63223 -388.63223 -0.002973378 -0.005062026 0.002804936 -0.0066630441 -388.63223 0 1059000 -388.63223 -388.63223 -2.8685924e-05 -0.0021135191 -0.002238462 0.0042659234 -388.63223 0 1059100 -388.63223 -388.63223 -0.00050587364 -0.00053000733 -0.00051336109 -0.00047425251 -388.63223 0 1059200 -388.63223 -388.63223 -1.5563318e-08 1.4379365e-08 2.883608e-08 -8.99054e-08 -388.63223 0 1059290 -388.63223 -388.63223 -1.4022393e-08 -1.5211051e-08 -1.508872e-08 -1.1767408e-08 -388.63223 0 Loop time of 0.724502 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.630086024 -388.632233682 -388.632233682 Force two-norm initial, final = 0.474454 3.0599e-11 Force max component initial, final = 0.354343 1.82502e-11 Final line search alpha, max atom move = 1 1.82502e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58555 | 0.58555 | 0.58555 | 0.0 | 80.82 Neigh | 0.036953 | 0.036953 | 0.036953 | 0.0 | 5.10 Comm | 0.024888 | 0.024888 | 0.024888 | 0.0 | 3.44 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.13 Other | | 0.07598 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059290 -388.6418 -388.6418 98.097518 106.99135 49.190064 138.11115 -388.6418 0 1059300 -388.64201 -388.64201 73.279932 53.075469 17.267504 149.49682 -388.64201 0 1059400 -388.64218 -388.64218 -4.1522558 9.7818089 -15.998051 -6.2405257 -388.64218 0 1059500 -388.64218 -388.64218 1.763761 -0.53592921 3.223423 2.6037893 -388.64218 0 1059600 -388.64218 -388.64218 1.106353 2.5491629 0.15487766 0.61501858 -388.64218 0 1059700 -388.64218 -388.64218 -0.26719906 0.31031067 -0.37880248 -0.73310536 -388.64218 0 1059800 -388.64218 -388.64218 -0.03052878 -0.030821198 -0.0303226 -0.030442542 -388.64218 0 1059900 -388.64218 -388.64218 -4.7637444e-06 0.00015460292 -7.6725967e-06 -0.00016122155 -388.64218 0 1060000 -388.64218 -388.64218 -6.0748602e-05 -5.9690379e-05 -5.940244e-05 -6.3152987e-05 -388.64218 0 1060100 -388.64218 -388.64218 1.048321e-07 1.331917e-07 4.6076366e-08 1.3522823e-07 -388.64218 0 1060146 -388.64218 -388.64218 2.5680215e-08 3.071141e-08 2.714048e-08 1.9188754e-08 -388.64218 0 Loop time of 0.636694 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.641797092 -388.642184408 -388.642184408 Force two-norm initial, final = 0.221063 5.93232e-11 Force max component initial, final = 0.165724 3.68582e-11 Final line search alpha, max atom move = 1 3.68582e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52055 | 0.52055 | 0.52055 | 0.0 | 81.76 Neigh | 0.027087 | 0.027087 | 0.027087 | 0.0 | 4.25 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 3.41 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.13 Other | | 0.06636 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060146 -388.64217 -388.64217 -0.11164579 -0.13740366 -0.032597636 -0.16493607 -388.64217 0 1060180 -388.64217 -388.64217 -0.00029622322 0.020004362 -0.025035273 0.0041422415 -388.64217 0 Loop time of 0.0239291 on 1 procs for 34 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.64216998 -388.64216998 -388.64216998 Force two-norm initial, final = 0.000264422 3.88939e-05 Force max component initial, final = 0.000197962 3.00482e-05 Final line search alpha, max atom move = 1 3.00482e-05 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020646 | 0.020646 | 0.020646 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.14 Other | | 0.002483 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1060180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060180 -388.63187 -388.63187 -78.946358 -95.983337 -24.344805 -116.51093 -388.63187 0 1060200 -388.63212 -388.63212 -65.39294 -67.112399 -74.596309 -54.470113 -388.63212 0 1060300 -388.6322 -388.6322 -4.0152619 -3.8512704 -3.6591261 -4.5353893 -388.6322 0 1060400 -388.6322 -388.6322 0.08444136 0.30415576 -0.12598158 0.075149897 -388.6322 0 1060500 -388.6322 -388.6322 0.052899272 0.044346241 0.050680447 0.063671127 -388.6322 0 1060600 -388.6322 -388.6322 0.0032285083 0.0026401724 0.0053492316 0.001696121 -388.6322 0 1060700 -388.6322 -388.6322 0.00080123281 0.00063850757 0.0010197471 0.00074544379 -388.6322 0 1060723 -388.6322 -388.6322 -0.00033780996 -0.00048978918 -0.00040700647 -0.00011663424 -388.6322 0 Loop time of 0.408201 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 = energy tolerance Energy initial, next-to-last, final = -388.631871087 -388.632197813 -388.632197813 Force two-norm initial, final = 0.186228 7.86159e-07 Force max component initial, final = 0.13984 5.87758e-07 Final line search alpha, max atom move = 1 5.87758e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33157 | 0.33157 | 0.33157 | 0.0 | 81.23 Neigh | 0.020078 | 0.020078 | 0.020078 | 0.0 | 4.92 Comm | 0.013827 | 0.013827 | 0.013827 | 0.0 | 3.39 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.13 Other | | 0.04211 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060723 -388.61522 -388.61522 -214.38998 -207.60885 -151.98809 -283.573 -388.61522 0 1060800 -388.61718 -388.61718 -13.974732 -14.767071 -26.160912 -0.99621319 -388.61718 0 1060900 -388.61731 -388.61731 -8.0097832 -15.355102 -8.6403599 -0.033887608 -388.61731 0 1061000 -388.61733 -388.61733 2.8690054 2.0468563 3.0352985 3.5248613 -388.61733 0 1061100 -388.61733 -388.61733 0.012923938 -0.21386821 0.27192463 -0.019284599 -388.61733 0 1061200 -388.61733 -388.61733 2.9326314e-05 0.00019856911 0.00046350768 -0.00057409784 -388.61733 0 1061300 -388.61733 -388.61733 9.7932645e-05 0.00010838763 9.4481698e-05 9.0928607e-05 -388.61733 0 1061400 -388.61733 -388.61733 1.6548484e-06 -9.3519886e-07 1.1714004e-06 4.7283435e-06 -388.61733 0 1061500 -388.61733 -388.61733 -3.2999238e-08 -7.4173127e-08 3.389512e-08 -5.8719706e-08 -388.61733 0 1061508 -388.61733 -388.61733 3.1675467e-07 4.0176918e-07 2.4747355e-07 3.0102128e-07 -388.61733 0 Loop time of 0.626729 on 1 procs for 785 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615215466 -388.61733011 -388.61733011 Force two-norm initial, final = 0.466061 6.7472e-10 Force max component initial, final = 0.340269 4.81746e-10 Final line search alpha, max atom move = 1 4.81746e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5123 | 0.5123 | 0.5123 | 0.0 | 81.74 Neigh | 0.028021 | 0.028021 | 0.028021 | 0.0 | 4.47 Comm | 0.020906 | 0.020906 | 0.020906 | 0.0 | 3.34 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.14 Other | | 0.0645 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061508 -388.6034 -388.6034 -400.83154 -494.0804 -145.549 -562.86522 -388.6034 0 1061600 -388.61832 -388.61832 -118.04531 -157.74649 -110.74398 -85.645456 -388.61832 0 1061700 -388.61873 -388.61873 -7.2622035 -5.8021178 -5.315511 -10.668982 -388.61873 0 1061800 -388.6188 -388.6188 0.17230768 -0.44992539 1.295992 -0.32914359 -388.6188 0 1061900 -388.61881 -388.61881 0.0124382 0.058489694 -0.0022924465 -0.018882646 -388.61881 0 1062000 -388.61881 -388.61881 0.10432931 0.0483766 0.14244698 0.12216436 -388.61881 0 1062100 -388.61881 -388.61881 0.016706855 0.037316352 0.014566316 -0.0017621039 -388.61881 0 1062200 -388.61881 -388.61881 0.033229778 0.059625507 0.042309633 -0.0022458057 -388.61881 0 1062300 -388.61881 -388.61881 -0.00075649939 -0.00056317298 -0.0017044983 -1.8269244e-06 -388.61881 0 1062400 -388.61881 -388.61881 -0.0001002588 -0.00011424505 -6.7367883e-05 -0.00011916346 -388.61881 0 1062500 -388.61881 -388.61881 -3.3120635e-08 3.3422821e-05 -2.2595423e-05 -1.092676e-05 -388.61881 0 1062600 -388.61881 -388.61881 3.0334786e-07 -2.260148e-08 2.3155299e-07 7.0109206e-07 -388.61881 0 1062700 -388.61881 -388.61881 6.9193988e-10 -4.8447179e-09 -1.7367814e-08 2.4288351e-08 -388.61881 0 1062793 -388.61881 -388.61881 -1.8422878e-09 -2.5816409e-09 1.8789195e-09 -4.824142e-09 -388.61881 0 Loop time of 1.01127 on 1 procs for 1285 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603401604 -388.618808607 -388.618808607 Force two-norm initial, final = 0.925923 8.45502e-12 Force max component initial, final = 0.674852 5.7841e-12 Final line search alpha, max atom move = 1 5.7841e-12 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.816 | 0.816 | 0.816 | 0.0 | 80.69 Neigh | 0.058458 | 0.058458 | 0.058458 | 0.0 | 5.78 Comm | 0.033813 | 0.033813 | 0.033813 | 0.0 | 3.34 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.13 Other | | 0.1014 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14128 ave 14128 max 14128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14128 Ave neighs/atom = 121.793 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062793 -388.63657 -388.63657 -373.92301 -373.56384 -106.21035 -641.99483 -388.63657 0 1062800 -388.64137 -388.64137 -52.729682 -53.565748 -63.92788 -40.695417 -388.64137 0 1062900 -388.64981 -388.64981 123.08649 21.496524 18.864646 328.89831 -388.64981 0 1063000 -388.65043 -388.65043 4.2065775 2.1013659 11.938002 -1.4196354 -388.65043 0 1063100 -388.65045 -388.65045 -0.43705486 -0.52722466 -0.4158081 -0.36813181 -388.65045 0 1063200 -388.65045 -388.65045 -0.0011715532 -0.016972897 0.036721845 -0.023263608 -388.65045 0 1063300 -388.65045 -388.65045 0.0083647097 0.03777625 -0.0087516674 -0.0039304534 -388.65045 0 1063382 -388.65045 -388.65045 0.0020952621 0.016921262 -0.0068589508 -0.0037765243 -388.65045 0 Loop time of 0.470049 on 1 procs for 589 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636566014 -388.650447442 -388.650447442 Force two-norm initial, final = 0.9152 2.24553e-05 Force max component initial, final = 0.768039 2.0215e-05 Final line search alpha, max atom move = 1 2.0215e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36258 | 0.36258 | 0.36258 | 0.0 | 77.14 Neigh | 0.044975 | 0.044975 | 0.044975 | 0.0 | 9.57 Comm | 0.01681 | 0.01681 | 0.01681 | 0.0 | 3.58 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.12 Other | | 0.04498 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063382 -388.69213 -388.69213 -374.84694 -330.58865 -102.46246 -691.48971 -388.69213 0 1063400 -388.70078 -388.70078 -12.301746 -29.044091 3.4460548 -11.307203 -388.70078 0 1063500 -388.70363 -388.70363 -1.9767246 -2.8737709 1.5699356 -4.6263385 -388.70363 0 1063600 -388.70433 -388.70433 -1.6299993 -2.2976738 -3.3272472 0.73492322 -388.70433 0 1063700 -388.70434 -388.70434 0.018648636 -0.05938921 0.17654347 -0.061208355 -388.70434 0 1063800 -388.70434 -388.70434 -0.31471498 -0.29144205 -0.42090257 -0.23180032 -388.70434 0 1063900 -388.70434 -388.70434 -0.30860175 -0.35831072 -0.365164 -0.20233053 -388.70434 0 1064000 -388.70434 -388.70434 -0.21760665 -0.34149818 -0.092275316 -0.21904647 -388.70434 0 1064100 -388.70434 -388.70434 -0.20918943 -0.31769047 -0.41972193 0.10984411 -388.70434 0 1064200 -388.70434 -388.70434 0.002460982 0.011661426 -0.014654644 0.010376164 -388.70434 0 1064300 -388.70434 -388.70434 0.0036013933 0.012127092 0.0069795552 -0.0083024671 -388.70434 0 1064400 -388.70434 -388.70434 -0.0052713895 -0.010343577 -0.00045405496 -0.0050165368 -388.70434 0 1064500 -388.70434 -388.70434 -8.4183336e-06 -9.8726626e-07 1.1820293e-05 -3.6088027e-05 -388.70434 0 1064529 -388.70434 -388.70434 2.1177814e-05 -3.2117671e-05 4.3789834e-05 5.1861277e-05 -388.70434 0 Loop time of 0.881002 on 1 procs for 1147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69212665 -388.704340503 -388.704340503 Force two-norm initial, final = 0.947705 9.03319e-08 Force max component initial, final = 0.826103 6.19759e-08 Final line search alpha, max atom move = 1 6.19759e-08 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70203 | 0.70203 | 0.70203 | 0.0 | 79.69 Neigh | 0.06119 | 0.06119 | 0.06119 | 0.0 | 6.95 Comm | 0.030063 | 0.030063 | 0.030063 | 0.0 | 3.41 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.13 Other | | 0.08638 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 157 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 : 1064529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064529 -388.77099 -388.77099 -300.54096 -301.83094 -113.9361 -485.85583 -388.77099 0 1064600 -388.78022 -388.78022 -56.564581 -70.775859 -42.751962 -56.165924 -388.78022 0 1064700 -388.78053 -388.78053 18.448592 24.348578 11.064583 19.932617 -388.78053 0 1064800 -388.78055 -388.78055 -0.34372868 -0.31530109 -0.32802172 -0.38786322 -388.78055 0 1064900 -388.78055 -388.78055 0.40759248 -0.8476501 1.2745896 0.79583791 -388.78055 0 1065000 -388.78055 -388.78055 0.020876414 0.026049462 0.01714072 0.019439058 -388.78055 0 1065100 -388.78055 -388.78055 0.00031661389 5.6133927e-05 -8.058961e-05 0.00097429737 -388.78055 0 1065200 -388.78055 -388.78055 0.00012709562 0.0011965461 -0.00049931033 -0.00031594885 -388.78055 0 1065270 -388.78055 -388.78055 4.5062025e-05 5.8444502e-05 4.3342189e-05 3.3399383e-05 -388.78055 0 Loop time of 0.543802 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.770988209 -388.780546631 -388.780546631 Force two-norm initial, final = 0.729564 1.21275e-07 Force max component initial, final = 0.579729 6.96734e-08 Final line search alpha, max atom move = 1 6.96734e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43574 | 0.43574 | 0.43574 | 0.0 | 80.13 Neigh | 0.036049 | 0.036049 | 0.036049 | 0.0 | 6.63 Comm | 0.018437 | 0.018437 | 0.018437 | 0.0 | 3.39 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.13 Other | | 0.05273 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065270 -388.86365 -388.86365 -345.19551 -267.8338 -208.45555 -559.29717 -388.86365 0 1065300 -388.87166 -388.87166 44.702403 31.911059 48.906703 53.289447 -388.87166 0 1065400 -388.87347 -388.87347 -5.5111227 -5.9616851 -4.6100625 -5.9616206 -388.87347 0 1065500 -388.87349 -388.87349 0.24260557 0.23471381 1.1172456 -0.62414268 -388.87349 0 1065600 -388.87349 -388.87349 0.29206763 0.11177829 0.72183784 0.042586761 -388.87349 0 1065700 -388.87349 -388.87349 0.065149258 -0.036355573 0.10785853 0.12394481 -388.87349 0 1065800 -388.87349 -388.87349 -0.0055930864 -0.0081177025 0.0024343137 -0.01109587 -388.87349 0 1065900 -388.87349 -388.87349 0.00015699615 0.00033669528 5.1743003e-06 0.00012911886 -388.87349 0 1066000 -388.87349 -388.87349 -3.6221266e-07 -2.8086244e-07 -3.3533936e-07 -4.7043619e-07 -388.87349 0 1066100 -388.87349 -388.87349 -6.9079847e-09 -7.1066249e-09 -6.0016211e-09 -7.6157081e-09 -388.87349 0 1066149 -388.87349 -388.87349 -1.8070418e-09 -1.8936743e-09 -1.6956721e-09 -1.8317791e-09 -388.87349 0 Loop time of 0.608955 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.863654861 -388.87348908 -388.87348908 Force two-norm initial, final = 0.82053 4.24943e-12 Force max component initial, final = 0.666732 2.25516e-12 Final line search alpha, max atom move = 1 2.25516e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49908 | 0.49908 | 0.49908 | 0.0 | 81.96 Neigh | 0.030118 | 0.030118 | 0.030118 | 0.0 | 4.95 Comm | 0.0204 | 0.0204 | 0.0204 | 0.0 | 3.35 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.13 Other | | 0.05843 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066149 -388.97403 -388.97403 -523.35543 -403.01691 -221.64106 -945.40832 -388.97403 0 1066200 -388.98982 -388.98982 56.981615 63.095058 33.757097 74.09269 -388.98982 0 1066300 -388.99138 -388.99138 -5.7494884 -0.62190596 -4.9119698 -11.714589 -388.99138 0 1066400 -388.99147 -388.99147 2.0282337 -7.0800252 -1.3280588 14.492785 -388.99147 0 1066500 -388.99147 -388.99147 1.3459355 1.2453651 1.4727876 1.3196538 -388.99147 0 1066600 -388.99148 -388.99148 -0.053875986 -0.26558461 0.52009806 -0.41614141 -388.99148 0 1066700 -388.99148 -388.99148 -0.00068108477 -0.00068005349 -0.00070102169 -0.00066217913 -388.99148 0 1066800 -388.99148 -388.99148 -3.6957583e-06 -3.95806e-06 -2.4346199e-06 -4.694595e-06 -388.99148 0 1066900 -388.99148 -388.99148 8.2200952e-08 1.0619735e-07 7.7997094e-08 6.2408417e-08 -388.99148 0 1067000 -388.99148 -388.99148 -7.7323554e-08 -9.3542045e-08 -5.8223121e-08 -8.0205496e-08 -388.99148 0 1067067 -388.99148 -388.99148 5.2356123e-09 1.6180038e-09 8.9128289e-09 5.1760043e-09 -388.99148 0 Loop time of 0.678463 on 1 procs for 918 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.974032744 -388.991476023 -388.991476023 Force two-norm initial, final = 1.29127 1.53232e-11 Force max component initial, final = 1.12595 1.06009e-11 Final line search alpha, max atom move = 1 1.06009e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53845 | 0.53845 | 0.53845 | 0.0 | 79.36 Neigh | 0.05174 | 0.05174 | 0.05174 | 0.0 | 7.63 Comm | 0.023336 | 0.023336 | 0.023336 | 0.0 | 3.44 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.12 Other | | 0.06394 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 151 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067067 -389.11304 -389.11304 -370.08033 -176.79634 -109.25767 -824.18698 -389.11304 0 1067100 -389.12248 -389.12248 -8.8015211 31.056714 -50.343779 -7.1174976 -389.12248 0 1067200 -389.12356 -389.12356 5.5075523 13.383677 -0.80601969 3.9449997 -389.12356 0 1067300 -389.12359 -389.12359 -2.4216674 -5.4747483 -3.904526 2.114272 -389.12359 0 1067400 -389.12359 -389.12359 -1.6580181 -0.85261505 -2.4855105 -1.6359286 -389.12359 0 1067500 -389.12359 -389.12359 -0.28554099 -0.36245298 -0.81705332 0.32288332 -389.12359 0 1067600 -389.12359 -389.12359 -0.38211064 -0.41951221 -0.3612927 -0.36552702 -389.12359 0 1067700 -389.12359 -389.12359 -0.03590386 -0.12732393 -0.049316292 0.068928646 -389.12359 0 1067800 -389.12359 -389.12359 -0.011577189 0.099619225 -0.11732801 -0.017022777 -389.12359 0 1067900 -389.12359 -389.12359 1.5147647e-05 0.00076199124 -0.0011570454 0.00044049714 -389.12359 0 1068000 -389.12359 -389.12359 -1.4286927e-07 2.1143147e-06 -9.8319173e-07 -1.5597308e-06 -389.12359 0 1068100 -389.12359 -389.12359 6.173115e-09 4.1213086e-09 1.4500715e-08 -1.0267837e-10 -389.12359 0 1068103 -389.12359 -389.12359 1.1071969e-08 -7.2989616e-09 2.4948631e-08 1.5566237e-08 -389.12359 0 Loop time of 0.77334 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11303762 -389.123592268 -389.123592268 Force two-norm initial, final = 1.05782 3.89199e-11 Force max component initial, final = 0.980341 2.9655e-11 Final line search alpha, max atom move = 1 2.9655e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63266 | 0.63266 | 0.63266 | 0.0 | 81.81 Neigh | 0.037222 | 0.037222 | 0.037222 | 0.0 | 4.81 Comm | 0.025664 | 0.025664 | 0.025664 | 0.0 | 3.32 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.13 Other | | 0.07652 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068103 -389.24502 -389.24502 -266.28107 -65.57136 -50.220046 -683.05181 -389.24502 0 1068200 -389.25274 -389.25274 38.365249 61.325481 31.345389 22.424875 -389.25274 0 1068300 -389.25287 -389.25287 0.51347351 1.1111264 -0.26980372 0.69909789 -389.25287 0 1068400 -389.25287 -389.25287 -0.056479536 -0.47814054 0.77959735 -0.47089541 -389.25287 0 1068500 -389.25287 -389.25287 -0.0012706532 0.01220734 -0.012126065 -0.0038932347 -389.25287 0 1068550 -389.25287 -389.25287 0.037708291 0.042790555 0.039537717 0.030796602 -389.25287 0 Loop time of 0.346755 on 1 procs for 447 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245018748 -389.252868552 -389.252868552 Force two-norm initial, final = 0.867607 7.84922e-05 Force max component initial, final = 0.811907 5.08263e-05 Final line search alpha, max atom move = 1 5.08263e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26178 | 0.26178 | 0.26178 | 0.0 | 75.49 Neigh | 0.0414 | 0.0414 | 0.0414 | 0.0 | 11.94 Comm | 0.012406 | 0.012406 | 0.012406 | 0.0 | 3.58 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.11 Other | | 0.03072 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 130 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068550 -389.36692 -389.36692 -257.97121 -102.4739 -71.109935 -600.3298 -389.36692 0 1068600 -389.37317 -389.37317 79.403745 22.346604 165.69778 50.166848 -389.37317 0 1068700 -389.37337 -389.37337 -1.9860113 -2.3158384 -1.7529347 -1.8892607 -389.37337 0 1068800 -389.37338 -389.37338 -0.076143151 -0.069109965 0.45015561 -0.6094751 -389.37338 0 1068900 -389.37338 -389.37338 0.0051602884 0.0086935211 0.0039324596 0.0028548845 -389.37338 0 1069000 -389.37338 -389.37338 2.2635177e-06 1.2062404e-05 5.4980189e-06 -1.076987e-05 -389.37338 0 1069100 -389.37338 -389.37338 -4.6386433e-09 5.9095238e-08 -5.1680226e-07 4.4379109e-07 -389.37338 0 1069200 -389.37338 -389.37338 -6.4572101e-08 -6.7160197e-08 -4.720178e-08 -7.9354325e-08 -389.37338 0 1069212 -389.37338 -389.37338 -6.5330042e-09 -7.134281e-09 -6.3529082e-09 -6.1118233e-09 -389.37338 0 Loop time of 0.494487 on 1 procs for 662 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366919652 -389.373380009 -389.373380009 Force two-norm initial, final = 0.777053 1.95592e-11 Force max component initial, final = 0.713228 8.47073e-12 Final line search alpha, max atom move = 1 8.47073e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40908 | 0.40908 | 0.40908 | 0.0 | 82.73 Neigh | 0.019511 | 0.019511 | 0.019511 | 0.0 | 3.95 Comm | 0.016026 | 0.016026 | 0.016026 | 0.0 | 3.24 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.13 Other | | 0.04911 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069212 -389.47182 -389.47182 -121.59258 40.178297 -8.8115506 -396.1445 -389.47182 0 1069300 -389.47532 -389.47532 -5.0438195 -1.8856558 -16.29402 3.0482173 -389.47532 0 1069400 -389.47533 -389.47533 -0.61805401 -0.20669816 -1.6240327 -0.023431192 -389.47533 0 1069500 -389.47533 -389.47533 -0.14511454 0.36709011 -0.59130233 -0.21113142 -389.47533 0 1069600 -389.47533 -389.47533 0.054524945 -0.065151884 -0.2681648 0.49689152 -389.47533 0 1069700 -389.47533 -389.47533 0.018192628 0.021936187 0.015334727 0.017306968 -389.47533 0 1069800 -389.47533 -389.47533 0.00053131062 0.0018301508 0.00050340464 -0.00073962355 -389.47533 0 1069900 -389.47533 -389.47533 1.7055507e-05 6.6072978e-05 9.3554454e-05 -0.00010846091 -389.47533 0 1070000 -389.47533 -389.47533 -2.2011294e-06 -1.8765803e-06 -2.2859061e-06 -2.440902e-06 -389.47533 0 1070033 -389.47533 -389.47533 8.1550945e-06 8.4784038e-06 8.3574363e-06 7.6294433e-06 -389.47533 0 Loop time of 0.573816 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.471818893 -389.475328757 -389.475328757 Force two-norm initial, final = 0.515407 1.6845e-08 Force max component initial, final = 0.470439 1.00637e-08 Final line search alpha, max atom move = 1 1.00637e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48485 | 0.48485 | 0.48485 | 0.0 | 84.50 Neigh | 0.013116 | 0.013116 | 0.013116 | 0.0 | 2.29 Comm | 0.018141 | 0.018141 | 0.018141 | 0.0 | 3.16 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.14 Other | | 0.05677 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070033 -389.54787 -389.54787 -57.574074 94.760877 39.266013 -306.74911 -389.54787 0 1070100 -389.54944 -389.54944 10.169447 19.341548 3.5954162 7.5713755 -389.54944 0 1070200 -389.54946 -389.54946 -0.8020652 -1.0648779 -0.016836765 -1.3244809 -389.54946 0 1070300 -389.54946 -389.54946 -0.8803573 -1.8475088 -0.36315335 -0.43040972 -389.54946 0 1070400 -389.54946 -389.54946 1.3239924 1.3663146 1.2289906 1.376672 -389.54946 0 1070500 -389.54946 -389.54946 0.0014015502 0.0014192236 0.00071447564 0.0020709514 -389.54946 0 1070600 -389.54946 -389.54946 0.00012018977 0.00033013109 0.0001861953 -0.00015575709 -389.54946 0 1070670 -389.54946 -389.54946 -4.3034106e-06 -1.3642566e-05 -7.5042085e-06 8.2365431e-06 -389.54946 0 Loop time of 0.456815 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547866581 -389.549464037 -389.549464037 Force two-norm initial, final = 0.40701 3.14324e-08 Force max component initial, final = 0.364193 1.6192e-08 Final line search alpha, max atom move = 1 1.6192e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38625 | 0.38625 | 0.38625 | 0.0 | 84.55 Neigh | 0.0089393 | 0.0089393 | 0.0089393 | 0.0 | 1.96 Comm | 0.014569 | 0.014569 | 0.014569 | 0.0 | 3.19 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.13 Other | | 0.04636 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070670 -389.5893 -389.5893 -37.70634 46.826118 71.180068 -231.12521 -389.5893 0 1070700 -389.58981 -389.58981 -2.2116881 -14.730032 -1.6258605 9.7208287 -389.58981 0 1070800 -389.58986 -389.58986 -1.4951789 -1.7891267 -2.4595459 -0.2368641 -389.58986 0 1070900 -389.58986 -389.58986 -0.59090358 -0.92731693 -0.60649203 -0.23890179 -389.58986 0 1071000 -389.58986 -389.58986 -0.63769312 -1.195652 -1.010341 0.29291366 -389.58986 0 1071100 -389.58986 -389.58986 -0.029436385 0.10103032 -0.22836093 0.039021461 -389.58986 0 1071200 -389.58986 -389.58986 -0.0035730589 -0.0024401784 -0.0032021939 -0.0050768045 -389.58986 0 1071237 -389.58986 -389.58986 -0.00095800791 -0.00088621058 -0.0010799748 -0.00090783837 -389.58986 0 Loop time of 0.434426 on 1 procs for 567 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 = -389.589295387 -389.589864099 -389.589864099 Force two-norm initial, final = 0.299117 2.03837e-06 Force max component initial, final = 0.274384 1.28188e-06 Final line search alpha, max atom move = 1 1.28188e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35249 | 0.35249 | 0.35249 | 0.0 | 81.14 Neigh | 0.02438 | 0.02438 | 0.02438 | 0.0 | 5.61 Comm | 0.014441 | 0.014441 | 0.014441 | 0.0 | 3.32 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.13 Other | | 0.04245 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14461 ave 14461 max 14461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14461 Ave neighs/atom = 124.664 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071237 -389.60047 -389.60047 26.123944 13.171654 87.034627 -21.834448 -389.60047 0 1071300 -389.60048 -389.60048 0.67608961 0.63897334 1.361185 0.028110491 -389.60048 0 1071400 -389.60048 -389.60048 -0.24368798 -0.26140968 0.1056618 -0.57531607 -389.60048 0 1071500 -389.60048 -389.60048 0.043990897 0.23963295 0.00087292157 -0.10853318 -389.60048 0 1071600 -389.60048 -389.60048 0.11196181 0.084623607 0.13917128 0.11209055 -389.60048 0 1071700 -389.60048 -389.60048 0.00027426268 -0.0010150263 0.0079703052 -0.0061324908 -389.60048 0 1071742 -389.60048 -389.60048 8.6958201e-06 -0.00012481888 -7.3041912e-05 0.00022394825 -389.60048 0 Loop time of 0.362657 on 1 procs for 505 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 = -389.600470927 -389.600480171 -389.600480171 Force two-norm initial, final = 0.107855 3.54924e-07 Force max component initial, final = 0.103317 2.65868e-07 Final line search alpha, max atom move = 1 2.65868e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31109 | 0.31109 | 0.31109 | 0.0 | 85.78 Neigh | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.48 Comm | 0.011444 | 0.011444 | 0.011444 | 0.0 | 3.16 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.14 Other | | 0.03778 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 1071742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071742 -389.58647 -389.58647 73.642294 -14.492287 96.992601 138.42657 -389.58647 0 1071800 -389.58673 -389.58673 0.26905546 -0.48797425 1.1866761 0.10846455 -389.58673 0 1071900 -389.58673 -389.58673 -0.4233997 -0.18761018 -0.41531305 -0.66727588 -389.58673 0 1072000 -389.58673 -389.58673 -0.009071734 -0.026198839 -0.027276551 0.026260188 -389.58673 0 1072100 -389.58673 -389.58673 2.7668708e-07 -8.2692927e-06 -8.9999137e-06 1.8099268e-05 -389.58673 0 1072200 -389.58673 -389.58673 -4.7892267e-10 5.4712538e-08 4.9059953e-08 -1.0520926e-07 -389.58673 0 1072300 -389.58673 -389.58673 1.7146276e-08 2.1910589e-08 1.9631383e-08 9.896856e-09 -389.58673 0 1072366 -389.58673 -389.58673 7.5203746e-09 9.0667268e-09 4.6221537e-09 8.8722434e-09 -389.58673 0 Loop time of 0.415957 on 1 procs for 624 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 = -389.586474043 -389.586731201 -389.586731201 Force two-norm initial, final = 0.208344 1.61107e-11 Force max component initial, final = 0.164329 1.07652e-11 Final line search alpha, max atom move = 1 1.07652e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35509 | 0.35509 | 0.35509 | 0.0 | 85.37 Neigh | 0.005918 | 0.005918 | 0.005918 | 0.0 | 1.42 Comm | 0.013086 | 0.013086 | 0.013086 | 0.0 | 3.15 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.13 Other | | 0.04124 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072366 -389.55405 -389.55405 84.33128 -59.223216 81.748966 230.46809 -389.55405 0 1072400 -389.55463 -389.55463 1.7017704 19.912509 -17.192358 2.3851601 -389.55463 0 1072500 -389.55466 -389.55466 1.4137177 1.3609214 1.4431439 1.4370879 -389.55466 0 1072600 -389.55466 -389.55466 0.41759689 0.26972691 0.66369665 0.31936711 -389.55466 0 1072700 -389.55466 -389.55466 0.062330495 0.16340896 -0.06117839 0.084760913 -389.55466 0 1072800 -389.55466 -389.55466 0.016609418 0.018580224 0.015833625 0.015414405 -389.55466 0 1072900 -389.55466 -389.55466 0.00034772226 -0.00037910724 -0.00013663263 0.0015589067 -389.55466 0 Loop time of 0.377046 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554051274 -389.554658431 -389.554658431 Force two-norm initial, final = 0.309083 1.93685e-06 Force max component initial, final = 0.273617 1.85056e-06 Final line search alpha, max atom move = 1 1.85056e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31529 | 0.31529 | 0.31529 | 0.0 | 83.62 Neigh | 0.01084 | 0.01084 | 0.01084 | 0.0 | 2.88 Comm | 0.012396 | 0.012396 | 0.012396 | 0.0 | 3.29 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.13 Other | | 0.03792 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072900 -389.51107 -389.51107 26.227567 -120.12223 28.387929 170.417 -389.51107 0 1073000 -389.51159 -389.51159 6.1013444 7.9640341 4.9746051 5.3653939 -389.51159 0 1073100 -389.51159 -389.51159 0.10707835 0.10664662 0.053085756 0.16150268 -389.51159 0 1073200 -389.51159 -389.51159 0.087920884 0.048367875 0.020829411 0.19456537 -389.51159 0 1073300 -389.51159 -389.51159 -0.079112551 -0.41903213 -0.092044565 0.27373904 -389.51159 0 1073400 -389.51159 -389.51159 0.011337008 0.0089213606 0.016216772 0.008872891 -389.51159 0 1073500 -389.51159 -389.51159 3.6978768e-05 5.079608e-05 2.1585866e-05 3.8554358e-05 -389.51159 0 1073600 -389.51159 -389.51159 5.1547736e-07 3.7018277e-06 1.492268e-06 -3.6476636e-06 -389.51159 0 1073629 -389.51159 -389.51159 9.1393554e-07 -4.8990931e-07 7.1390675e-07 2.5178092e-06 -389.51159 0 Loop time of 0.536973 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.511072018 -389.511594116 -389.511594116 Force two-norm initial, final = 0.262026 3.37905e-09 Force max component initial, final = 0.202344 2.98902e-09 Final line search alpha, max atom move = 1 2.98902e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45257 | 0.45257 | 0.45257 | 0.0 | 84.28 Neigh | 0.012463 | 0.012463 | 0.012463 | 0.0 | 2.32 Comm | 0.017016 | 0.017016 | 0.017016 | 0.0 | 3.17 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.13 Other | | 0.05409 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073629 -389.46446 -389.46446 -8.1434732 -180.12904 8.9683425 146.73028 -389.46446 0 1073700 -389.46487 -389.46487 -1.674619 -2.5823131 -1.506285 -0.93525888 -389.46487 0 1073800 -389.46488 -389.46488 0.0039907667 -0.0353338 0.063589185 -0.016283085 -389.46488 0 1073900 -389.46488 -389.46488 0.0093078945 0.003329712 0.020458691 0.0041352806 -389.46488 0 1074000 -389.46488 -389.46488 0.0034929714 0.0014965773 0.0080340391 0.0009482978 -389.46488 0 1074100 -389.46488 -389.46488 9.3787249e-05 0.0001285858 9.9094418e-05 5.3681534e-05 -389.46488 0 1074132 -389.46488 -389.46488 1.1155122e-05 1.2117769e-05 1.0722368e-05 1.062523e-05 -389.46488 0 Loop time of 0.341468 on 1 procs for 503 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464458107 -389.46487752 -389.46487752 Force two-norm initial, final = 0.285344 2.56898e-08 Force max component initial, final = 0.213888 1.43919e-08 Final line search alpha, max atom move = 1 1.43919e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28759 | 0.28759 | 0.28759 | 0.0 | 84.22 Neigh | 0.0093966 | 0.0093966 | 0.0093966 | 0.0 | 2.75 Comm | 0.010823 | 0.010823 | 0.010823 | 0.0 | 3.17 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.13 Other | | 0.03314 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074132 -389.41929 -389.41929 -17.947126 -192.28724 -1.4395221 139.88538 -389.41929 0 1074200 -389.4196 -389.4196 -1.4265997 -4.2223514 0.88096306 -0.93841071 -389.4196 0 1074300 -389.41961 -389.41961 -0.17829839 -0.52292106 -0.064195351 0.052221243 -389.41961 0 1074400 -389.41961 -389.41961 -0.087357515 -0.04204482 -0.25347313 0.033445401 -389.41961 0 1074500 -389.41961 -389.41961 0.0059876263 0.0033217384 0.018893813 -0.0042526727 -389.41961 0 1074600 -389.41961 -389.41961 -0.0057589458 -0.010720625 -0.0017396576 -0.0048165551 -389.41961 0 1074700 -389.41961 -389.41961 -1.9533346e-05 0.00010516927 -0.00012143542 -4.2333884e-05 -389.41961 0 1074800 -389.41961 -389.41961 -2.418042e-06 5.1290225e-06 -1.6767501e-05 4.3843527e-06 -389.41961 0 1074900 -389.41961 -389.41961 -5.6327705e-10 6.0523122e-08 -4.3698327e-09 -5.7843121e-08 -389.41961 0 1075000 -389.41961 -389.41961 1.9531743e-08 1.9649384e-08 1.7334828e-08 2.1611016e-08 -389.41961 0 1075043 -389.41961 -389.41961 -5.6390719e-10 -4.1314574e-09 -3.1769042e-09 5.61664e-09 -389.41961 0 Loop time of 0.626622 on 1 procs for 911 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 = -389.419289744 -389.419605915 -389.419605915 Force two-norm initial, final = 0.28879 1.0022e-11 Force max component initial, final = 0.228327 6.66793e-12 Final line search alpha, max atom move = 1 6.66793e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53453 | 0.53453 | 0.53453 | 0.0 | 85.30 Neigh | 0.0091977 | 0.0091977 | 0.0091977 | 0.0 | 1.47 Comm | 0.019419 | 0.019419 | 0.019419 | 0.0 | 3.10 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.13 Other | | 0.06249 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075043 -389.3794 -389.3794 39.508984 -68.923844 8.3757047 179.07509 -389.3794 0 1075100 -389.37976 -389.37976 3.5415788 -16.728827 7.9876426 19.365921 -389.37976 0 1075200 -389.37977 -389.37977 -0.21214516 -0.38601437 -0.27967276 0.029251653 -389.37977 0 1075300 -389.37977 -389.37977 1.3775581 0.85986037 1.6601159 1.6126982 -389.37977 0 1075400 -389.37977 -389.37977 0.247219 0.42140674 0.19992761 0.12032264 -389.37977 0 1075500 -389.37977 -389.37977 0.010845317 0.043247976 -0.049777395 0.039065371 -389.37977 0 1075600 -389.37977 -389.37977 1.1503994e-05 -3.5930154e-05 0.00020212571 -0.00013168358 -389.37977 0 1075669 -389.37977 -389.37977 -2.0924814e-05 -4.7008659e-05 -1.4867604e-05 -8.9817838e-07 -389.37977 0 Loop time of 0.439007 on 1 procs for 626 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 = -389.379395205 -389.379771703 -389.379771703 Force two-norm initial, final = 0.237173 5.98334e-08 Force max component initial, final = 0.212637 5.58269e-08 Final line search alpha, max atom move = 1 5.58269e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36885 | 0.36885 | 0.36885 | 0.0 | 84.02 Neigh | 0.012438 | 0.012438 | 0.012438 | 0.0 | 2.83 Comm | 0.013943 | 0.013943 | 0.013943 | 0.0 | 3.18 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.13 Other | | 0.04309 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075669 -389.34915 -389.34915 122.99349 125.89654 24.450212 218.63371 -389.34915 0 1075700 -389.34958 -389.34958 39.625636 53.924052 26.00334 38.949516 -389.34958 0 1075800 -389.34961 -389.34961 -0.18778645 -0.15454535 -0.27096918 -0.13784481 -389.34961 0 1075900 -389.34962 -389.34962 -0.1223577 -0.11835249 -0.15110184 -0.097618776 -389.34962 0 1075939 -389.34962 -389.34962 0.0023099559 -0.0031856379 -0.01182473 0.021940235 -389.34962 0 Loop time of 0.201474 on 1 procs for 270 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349146344 -389.349615047 -389.349615047 Force two-norm initial, final = 0.308763 3.96129e-05 Force max component initial, final = 0.259627 2.60539e-05 Final line search alpha, max atom move = 1 2.60539e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15967 | 0.15967 | 0.15967 | 0.0 | 79.25 Neigh | 0.015788 | 0.015788 | 0.015788 | 0.0 | 7.84 Comm | 0.0069392 | 0.0069392 | 0.0069392 | 0.0 | 3.44 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.12 Other | | 0.01878 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075939 -389.32917 -389.32917 73.543747 63.087208 1.6646751 155.87936 -389.32917 0 1076000 -389.32935 -389.32935 -1.9990464 0.91866826 1.0188008 -7.9346082 -389.32935 0 1076100 -389.32936 -389.32936 -0.71568077 -0.10208736 0.068633372 -2.1135883 -389.32936 0 1076200 -389.32936 -389.32936 0.1108309 -0.11002867 -0.036618749 0.47914012 -389.32936 0 1076300 -389.32936 -389.32936 0.028542777 0.023035207 0.035600762 0.026992362 -389.32936 0 1076400 -389.32936 -389.32936 1.7713192e-05 4.0910178e-05 1.1867149e-05 3.6224997e-07 -389.32936 0 1076500 -389.32936 -389.32936 -1.0852943e-05 -6.0530332e-06 -1.4813666e-05 -1.1692129e-05 -389.32936 0 1076600 -389.32936 -389.32936 4.5187352e-09 1.3437522e-09 -2.7225887e-08 3.9438341e-08 -389.32936 0 1076700 -389.32936 -389.32936 4.3106217e-09 7.113329e-09 1.8675537e-09 3.9509826e-09 -389.32936 0 1076800 -389.32936 -389.32936 -6.3294538e-09 -3.5696872e-09 -1.1828004e-08 -3.5906706e-09 -389.32936 0 1076846 -389.32936 -389.32936 -5.022779e-09 7.9037118e-10 -9.1619558e-09 -6.6967524e-09 -389.32936 0 Loop time of 0.632408 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329165784 -389.329357588 -389.329357588 Force two-norm initial, final = 0.203682 1.38979e-11 Force max component initial, final = 0.185137 1.08838e-11 Final line search alpha, max atom move = 1 1.08838e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53312 | 0.53312 | 0.53312 | 0.0 | 84.30 Neigh | 0.014704 | 0.014704 | 0.014704 | 0.0 | 2.33 Comm | 0.020356 | 0.020356 | 0.020356 | 0.0 | 3.22 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.13 Other | | 0.06321 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076846 -389.3167 -389.3167 54.813178 52.698587 -8.3336832 120.07463 -389.3167 0 1076900 -389.31678 -389.31678 12.29079 9.573231 16.786586 10.512554 -389.31678 0 1077000 -389.31678 -389.31678 0.035530878 0.42728196 -0.22392344 -0.096765882 -389.31678 0 1077100 -389.31678 -389.31678 0.00053968724 0.0058845238 -0.00033619483 -0.0039292672 -389.31678 0 1077200 -389.31678 -389.31678 -1.048869e-05 7.2744771e-05 -6.6059288e-05 -3.8151553e-05 -389.31678 0 1077300 -389.31678 -389.31678 -8.0445053e-06 -8.7667979e-06 -7.6726958e-06 -7.6940222e-06 -389.31678 0 1077343 -389.31678 -389.31678 -7.9858719e-08 -8.9994373e-08 -8.7206994e-08 -6.2374789e-08 -389.31678 0 Loop time of 0.349228 on 1 procs for 497 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 = -389.316700417 -389.316784527 -389.316784527 Force two-norm initial, final = 0.15749 1.88903e-10 Force max component initial, final = 0.142626 1.06899e-10 Final line search alpha, max atom move = 1 1.06899e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2899 | 0.2899 | 0.2899 | 0.0 | 83.01 Neigh | 0.012375 | 0.012375 | 0.012375 | 0.0 | 3.54 Comm | 0.011488 | 0.011488 | 0.011488 | 0.0 | 3.29 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.15 Other | | 0.03482 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077343 -389.30689 -389.30689 0.46776446 -65.341528 -14.570604 81.315425 -389.30689 0 1077400 -389.30693 -389.30693 -0.55620676 -1.0199122 -0.68838493 0.039676871 -389.30693 0 1077500 -389.30693 -389.30693 -0.34141368 -0.39516804 -0.33692858 -0.29214441 -389.30693 0 1077600 -389.30693 -389.30693 0.13893572 0.12611117 0.11595914 0.17473684 -389.30693 0 1077700 -389.30693 -389.30693 0.016685011 0.017262693 0.016993233 0.015799106 -389.30693 0 1077800 -389.30693 -389.30693 0.00083140598 0.00011297974 3.2653885e-05 0.0023485843 -389.30693 0 1077900 -389.30693 -389.30693 9.8029757e-07 1.7136901e-07 1.9252848e-06 8.4423893e-07 -389.30693 0 1078000 -389.30693 -389.30693 2.0584602e-08 -5.1942844e-08 2.188815e-08 9.1808501e-08 -389.30693 0 1078065 -389.30693 -389.30693 -2.1497392e-09 -1.4918662e-09 -3.9132303e-09 -1.0441212e-09 -389.30693 0 Loop time of 0.475778 on 1 procs for 722 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 = -389.30689313 -389.306930197 -389.306930197 Force two-norm initial, final = 0.12556 8.02353e-12 Force max component initial, final = 0.0965945 4.64867e-12 Final line search alpha, max atom move = 1 4.64867e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40833 | 0.40833 | 0.40833 | 0.0 | 85.82 Neigh | 0.0042129 | 0.0042129 | 0.0042129 | 0.0 | 0.89 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 3.17 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.13 Other | | 0.04744 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 1078065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078065 -389.30492 -389.30492 -4.5520317 -66.32803 -17.885897 70.557832 -389.30492 0 1078100 -389.30497 -389.30497 0.23641974 -1.2522822 2.1311366 -0.16959515 -389.30497 0 1078200 -389.30497 -389.30497 0.047846713 -0.058274503 0.200608 0.0012066458 -389.30497 0 1078300 -389.30497 -389.30497 0.028389305 0.067191 0.045691176 -0.027714262 -389.30497 0 1078400 -389.30497 -389.30497 0.0059260653 0.020103764 0.021085955 -0.023411523 -389.30497 0 1078500 -389.30497 -389.30497 -1.7760676e-05 0.00020820854 0.00048427361 -0.00074576418 -389.30497 0 1078600 -389.30497 -389.30497 1.1882096e-07 -1.8708578e-06 -6.8319961e-07 2.9105203e-06 -389.30497 0 1078700 -389.30497 -389.30497 5.0739536e-09 1.1859802e-08 -2.3937477e-10 3.6014337e-09 -389.30497 0 1078757 -389.30497 -389.30497 -2.4874424e-09 -2.5119134e-09 -3.1332977e-09 -1.8171162e-09 -389.30497 0 Loop time of 0.48012 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30492087 -389.304971929 -389.304971929 Force two-norm initial, final = 0.119165 7.31951e-12 Force max component initial, final = 0.0838162 3.72214e-12 Final line search alpha, max atom move = 1 3.72214e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4078 | 0.4078 | 0.4078 | 0.0 | 84.94 Neigh | 0.0078673 | 0.0078673 | 0.0078673 | 0.0 | 1.64 Comm | 0.01531 | 0.01531 | 0.01531 | 0.0 | 3.19 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.13 Other | | 0.04839 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078757 -389.31283 -389.31283 -41.265701 -126.24985 -33.288799 35.741543 -389.31283 0 1078800 -389.31295 -389.31295 -2.8049898 -3.0076412 -1.6332868 -3.7740413 -389.31295 0 1078900 -389.31295 -389.31295 -0.1129677 -0.15315253 -0.059681492 -0.12606909 -389.31295 0 1079000 -389.31295 -389.31295 -0.021002766 -0.081578908 -0.03009067 0.048661281 -389.31295 0 1079070 -389.31295 -389.31295 -0.018344506 -0.037038703 -0.016164101 -0.0018307138 -389.31295 0 Loop time of 0.240057 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 = -389.312827724 -389.312953765 -389.312953765 Force two-norm initial, final = 0.166875 5.02461e-05 Force max component initial, final = 0.149974 4.40039e-05 Final line search alpha, max atom move = 1 4.40039e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20391 | 0.20391 | 0.20391 | 0.0 | 84.94 Neigh | 0.0032029 | 0.0032029 | 0.0032029 | 0.0 | 1.33 Comm | 0.0075412 | 0.0075412 | 0.0075412 | 0.0 | 3.14 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.13 Other | | 0.02504 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1079070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079070 -389.33098 -389.33098 42.517364 57.526387 -13.987008 84.012712 -389.33098 0 1079100 -389.33108 -389.33108 5.8457512 13.892582 -0.40803571 4.0527078 -389.33108 0 1079200 -389.33108 -389.33108 -0.013064671 -0.063696673 -0.0050843882 0.029587049 -389.33108 0 1079300 -389.33108 -389.33108 -0.0044960385 -0.0017213066 0.04730595 -0.059072759 -389.33108 0 1079400 -389.33108 -389.33108 -0.0068699811 -0.0080911075 -0.0053189933 -0.0071998425 -389.33108 0 1079500 -389.33108 -389.33108 3.6721443e-06 3.7535552e-06 3.6158695e-06 3.6470081e-06 -389.33108 0 1079600 -389.33108 -389.33108 3.5713108e-09 -1.731369e-08 8.1351765e-09 1.9892446e-08 -389.33108 0 1079700 -389.33108 -389.33108 9.157721e-09 7.3604636e-09 1.0818989e-08 9.2937105e-09 -389.33108 0 1079800 -389.33108 -389.33108 1.4375439e-09 1.8903581e-09 2.9746098e-09 -5.5233625e-10 -389.33108 0 1079846 -389.33108 -389.33108 7.9332099e-10 5.047277e-10 4.9117324e-10 1.384062e-09 -389.33108 0 Loop time of 0.558445 on 1 procs for 776 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330975816 -389.331084778 -389.331084778 Force two-norm initial, final = 0.128254 3.32678e-12 Force max component initial, final = 0.099795 1.64402e-12 Final line search alpha, max atom move = 1 1.64402e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47707 | 0.47707 | 0.47707 | 0.0 | 85.43 Neigh | 0.0053236 | 0.0053236 | 0.0053236 | 0.0 | 0.95 Comm | 0.017566 | 0.017566 | 0.017566 | 0.0 | 3.15 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.13 Other | | 0.05762 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079846 -389.35581 -389.35581 102.463 171.39756 -2.2091239 138.20057 -389.35581 0 1079900 -389.35595 -389.35595 2.9707891 7.513565 4.6356102 -3.2368079 -389.35595 0 1080000 -389.35596 -389.35596 0.45469448 0.27043107 0.81355506 0.2800973 -389.35596 0 1080100 -389.35596 -389.35596 0.1276497 0.18427105 -0.044994184 0.24367224 -389.35596 0 1080200 -389.35596 -389.35596 -0.21387418 0.13639845 0.046436128 -0.82445712 -389.35596 0 1080300 -389.35596 -389.35596 -0.094384721 -0.10408462 -0.073959624 -0.10510992 -389.35596 0 1080400 -389.35596 -389.35596 -0.084224072 -0.11623097 -0.06374601 -0.072695234 -389.35596 0 1080500 -389.35596 -389.35596 -0.0074587924 -0.0096301262 -0.0062211341 -0.006525117 -389.35596 0 1080600 -389.35596 -389.35596 -0.00028412604 -0.00073562715 0.0016152593 -0.0017320102 -389.35596 0 1080700 -389.35596 -389.35596 -1.1433335e-07 -1.4961587e-06 -7.1984524e-07 1.8730039e-06 -389.35596 0 1080800 -389.35596 -389.35596 -2.5781677e-10 -2.0396166e-09 -1.6815793e-08 1.8081959e-08 -389.35596 0 1080900 -389.35596 -389.35596 -7.4347516e-09 -9.2031225e-09 1.2989517e-08 -2.6090649e-08 -389.35596 0 1080953 -389.35596 -389.35596 -4.779204e-10 -3.4536958e-10 7.7980462e-11 -1.1663721e-09 -389.35596 0 Loop time of 0.763683 on 1 procs for 1107 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 = -389.355805833 -389.355958646 -389.355958646 Force two-norm initial, final = 0.263867 2.77888e-12 Force max component initial, final = 0.203608 1.3856e-12 Final line search alpha, max atom move = 1 1.3856e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64869 | 0.64869 | 0.64869 | 0.0 | 84.94 Neigh | 0.01349 | 0.01349 | 0.01349 | 0.0 | 1.77 Comm | 0.024063 | 0.024063 | 0.024063 | 0.0 | 3.15 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.13 Other | | 0.07623 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080953 -389.3837 -389.3837 117.82116 163.38733 5.429046 184.64709 -389.3837 0 1081000 -389.38393 -389.38393 0.45093025 7.5755987 -7.3882269 1.1654189 -389.38393 0 1081100 -389.38395 -389.38395 -0.46138955 -0.53125921 -0.59668915 -0.25622028 -389.38395 0 1081200 -389.38395 -389.38395 -0.0046420276 0.20018458 -0.086842728 -0.12726794 -389.38395 0 1081300 -389.38395 -389.38395 -0.0071184615 -0.0046602392 -0.015267494 -0.0014276511 -389.38395 0 1081400 -389.38395 -389.38395 9.6781159e-07 -1.8007043e-06 -1.3862735e-05 1.8566874e-05 -389.38395 0 1081421 -389.38395 -389.38395 -2.1727317e-07 -4.4541264e-07 4.683101e-07 -6.7471697e-07 -389.38395 0 Loop time of 0.332926 on 1 procs for 468 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 = -389.383702296 -389.383945444 -389.383945444 Force two-norm initial, final = 0.295716 2.15503e-09 Force max component initial, final = 0.219378 8.01619e-10 Final line search alpha, max atom move = 1 8.01619e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27969 | 0.27969 | 0.27969 | 0.0 | 84.01 Neigh | 0.0088756 | 0.0088756 | 0.0088756 | 0.0 | 2.67 Comm | 0.010599 | 0.010599 | 0.010599 | 0.0 | 3.18 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.14 Other | | 0.03321 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081421 -389.41149 -389.41149 41.693051 62.400289 7.343656 55.335208 -389.41149 0 1081500 -389.4116 -389.4116 0.28974609 0.043053173 0.70039713 0.12578798 -389.4116 0 1081600 -389.4116 -389.4116 -0.00091562318 -0.00011269738 -0.00022164461 -0.0024125275 -389.4116 0 1081700 -389.4116 -389.4116 0.02788183 0.0038458689 0.043377718 0.036421904 -389.4116 0 1081776 -389.4116 -389.4116 1.6543688e-05 3.0011748e-06 -0.0004168127 0.00046344259 -389.4116 0 Loop time of 0.241112 on 1 procs for 355 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.411491368 -389.411598988 -389.411598988 Force two-norm initial, final = 0.107385 9.11491e-07 Force max component initial, final = 0.0741505 5.50717e-07 Final line search alpha, max atom move = 0.5 2.75358e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20545 | 0.20545 | 0.20545 | 0.0 | 85.21 Neigh | 0.0030129 | 0.0030129 | 0.0030129 | 0.0 | 1.25 Comm | 0.0077043 | 0.0077043 | 0.0077043 | 0.0 | 3.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.12 Other | | 0.0246 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 1081776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081776 -389.43461 -389.43461 -65.992863 -33.021637 -3.8236756 -161.13327 -389.43461 0 1081800 -389.43489 -389.43489 10.962108 11.614044 11.387469 9.8848117 -389.43489 0 1081900 -389.43496 -389.43496 -7.6802988 -7.7319763 -7.6094069 -7.6995133 -389.43496 0 1082000 -389.43496 -389.43496 0.0015554657 -0.0060754242 0.0057665057 0.0049753156 -389.43496 0 1082100 -389.43496 -389.43496 -0.06971067 -0.068581181 -0.0805057 -0.06004513 -389.43496 0 1082200 -389.43496 -389.43496 -0.0086952139 0.021906242 -0.0077480725 -0.040243811 -389.43496 0 1082245 -389.43496 -389.43496 0.005998448 0.0065680836 0.006159274 0.0052679863 -389.43496 0 Loop time of 0.33889 on 1 procs for 469 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43460984 -389.434958201 -389.434958201 Force two-norm initial, final = 0.199871 1.33743e-05 Force max component initial, final = 0.191485 7.80396e-06 Final line search alpha, max atom move = 1 7.80396e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27201 | 0.27201 | 0.27201 | 0.0 | 80.27 Neigh | 0.022339 | 0.022339 | 0.022339 | 0.0 | 6.59 Comm | 0.011595 | 0.011595 | 0.011595 | 0.0 | 3.42 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.13 Other | | 0.03238 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 123.966 Neighbor list builds = 66 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082245 -389.44793 -389.44793 -15.622771 -12.314423 -11.676084 -22.877805 -389.44793 0 1082300 -389.44796 -389.44796 1.5249853 3.4933215 0.92279466 0.15883979 -389.44796 0 1082400 -389.44796 -389.44796 0.20425844 0.21579726 0.32963439 0.067343653 -389.44796 0 1082500 -389.44796 -389.44796 0.26638663 0.22543722 0.35420895 0.21951371 -389.44796 0 1082600 -389.44796 -389.44796 0.0056926066 -0.027152486 0.058671742 -0.014441436 -389.44796 0 1082700 -389.44796 -389.44796 5.659539e-05 0.00029922444 0.00014595111 -0.00027538938 -389.44796 0 1082764 -389.44796 -389.44796 0.00091897737 6.5496226e-05 0.0012117498 0.0014796861 -389.44796 0 Loop time of 0.337703 on 1 procs for 519 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 = -389.44792544 -389.447960229 -389.447960229 Force two-norm initial, final = 0.0390293 2.33388e-06 Force max component initial, final = 0.0271832 1.75815e-06 Final line search alpha, max atom move = 1 1.75815e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28608 | 0.28608 | 0.28608 | 0.0 | 84.71 Neigh | 0.0062201 | 0.0062201 | 0.0062201 | 0.0 | 1.84 Comm | 0.010869 | 0.010869 | 0.010869 | 0.0 | 3.22 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.12 Other | | 0.03402 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082764 -389.44543 -389.44543 -57.44401 -46.819804 -34.624467 -90.887758 -389.44543 0 1082800 -389.4455 -389.4455 -2.8736725 -4.2294789 -5.26628 0.87474136 -389.4455 0 1082900 -389.4455 -389.4455 0.76169765 0.80665121 0.31840255 1.1600392 -389.4455 0 1083000 -389.4455 -389.4455 0.30064805 0.28033433 0.60118163 0.020428183 -389.4455 0 1083100 -389.4455 -389.4455 0.039876823 0.0032823654 0.046413745 0.069934357 -389.4455 0 1083200 -389.4455 -389.4455 0.0044681346 0.0021005226 0.010397228 0.00090665276 -389.4455 0 1083300 -389.4455 -389.4455 2.1104345e-05 -1.0270897e-05 -2.6578991e-05 0.00010016292 -389.4455 0 1083400 -389.4455 -389.4455 0.00014594067 0.00033113505 0.00032316651 -0.00021647956 -389.4455 0 1083500 -389.4455 -389.4455 1.4261851e-06 2.4649553e-06 4.845515e-07 1.3290486e-06 -389.4455 0 1083600 -389.4455 -389.4455 -1.6086713e-08 -1.5893958e-08 -1.7834767e-08 -1.4531414e-08 -389.4455 0 1083700 -389.4455 -389.4455 2.6763287e-09 5.853158e-09 -3.2311863e-09 5.4070143e-09 -389.4455 0 1083773 -389.4455 -389.4455 -8.2914004e-09 -1.1943522e-08 -1.0062664e-08 -2.8680148e-09 -389.4455 0 Loop time of 0.73495 on 1 procs for 1009 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445434058 -389.445504373 -389.445504373 Force two-norm initial, final = 0.129056 1.9352e-11 Force max component initial, final = 0.107988 1.41892e-11 Final line search alpha, max atom move = 1 1.41892e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6185 | 0.6185 | 0.6185 | 0.0 | 84.15 Neigh | 0.0148 | 0.0148 | 0.0148 | 0.0 | 2.01 Comm | 0.023484 | 0.023484 | 0.023484 | 0.0 | 3.20 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.21 Other | | 0.07644 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083773 -389.42246 -389.42246 -171.14998 -164.64918 -57.391135 -291.40962 -389.42246 0 1083800 -389.42284 -389.42284 7.8783447 8.9679138 5.0776808 9.5894394 -389.42284 0 1083900 -389.42293 -389.42293 1.3062342 1.386933 1.4880365 1.043733 -389.42293 0 1084000 -389.42293 -389.42293 -0.010017521 -0.04463392 -0.0071214252 0.021702782 -389.42293 0 1084100 -389.42293 -389.42293 -0.015099294 -0.011381084 -0.021487172 -0.012429627 -389.42293 0 1084200 -389.42293 -389.42293 -1.769293e-06 -1.9797893e-06 -7.3081307e-07 -2.5972767e-06 -389.42293 0 1084300 -389.42293 -389.42293 -4.4280003e-08 2.0042901e-07 -1.2897196e-07 -2.0429705e-07 -389.42293 0 1084383 -389.42293 -389.42293 -6.8908197e-09 -7.7181221e-09 -4.3895576e-09 -8.5647795e-09 -389.42293 0 Loop time of 0.46453 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 = -389.422457844 -389.422932797 -389.422932797 Force two-norm initial, final = 0.404854 1.6535e-11 Force max component initial, final = 0.346205 1.01756e-11 Final line search alpha, max atom move = 1 1.01756e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37515 | 0.37515 | 0.37515 | 0.0 | 80.76 Neigh | 0.026532 | 0.026532 | 0.026532 | 0.0 | 5.71 Comm | 0.015712 | 0.015712 | 0.015712 | 0.0 | 3.38 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.13 Other | | 0.04642 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084383 -389.37075 -389.37075 -0.53855227 -62.946615 -31.84435 93.175308 -389.37075 0 1084400 -389.37148 -389.37148 -13.119413 -2.5800908 -10.534454 -26.243695 -389.37148 0 1084500 -389.3715 -389.3715 0.53193774 -1.1074885 1.3033381 1.3999636 -389.3715 0 1084600 -389.3715 -389.3715 0.22147037 0.36058596 0.19623753 0.10758762 -389.3715 0 1084700 -389.3715 -389.3715 0.066764606 0.021423453 0.11385669 0.065013675 -389.3715 0 1084800 -389.3715 -389.3715 0.0076049803 0.0088192221 0.0045623339 0.009433385 -389.3715 0 1084900 -389.3715 -389.3715 -3.7409612e-06 9.8499062e-05 -0.00068408177 0.00057435982 -389.3715 0 1085000 -389.3715 -389.3715 -0.00023517011 -0.00077158738 -0.00048936905 0.0005554461 -389.3715 0 1085100 -389.3715 -389.3715 6.9445759e-09 5.8024848e-06 -4.5454578e-06 -1.2361933e-06 -389.3715 0 1085200 -389.3715 -389.3715 1.2827304e-07 -1.9972274e-06 -6.4132255e-07 3.0233691e-06 -389.3715 0 1085277 -389.3715 -389.3715 7.700301e-09 8.7421234e-09 6.0622827e-09 8.2964969e-09 -389.3715 0 Loop time of 0.668703 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37075496 -389.371498458 -389.371498458 Force two-norm initial, final = 0.177001 2.03467e-11 Force max component initial, final = 0.110668 1.03847e-11 Final line search alpha, max atom move = 1 1.03847e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56259 | 0.56259 | 0.56259 | 0.0 | 84.13 Neigh | 0.013033 | 0.013033 | 0.013033 | 0.0 | 1.95 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 3.27 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.14 Other | | 0.07007 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085277 -389.28922 -389.28922 157.6079 51.273835 9.9146713 411.63519 -389.28922 0 1085300 -389.2922 -389.2922 3.1027736 -1.7702892 -0.20442926 11.283039 -389.2922 0 1085400 -389.29237 -389.29237 -8.1909803 -6.8813374 -18.034324 0.3427208 -389.29237 0 1085500 -389.29237 -389.29237 -0.13672964 -0.84845838 0.24899218 0.18927728 -389.29237 0 1085600 -389.29237 -389.29237 0.00058765209 -0.024548108 0.036193902 -0.0098828381 -389.29237 0 1085700 -389.29237 -389.29237 0.00095771677 0.0032915577 0.00047499115 -0.00089339849 -389.29237 0 1085800 -389.29237 -389.29237 0.0020718518 0.0011064659 0.0011837421 0.0039253475 -389.29237 0 1085900 -389.29237 -389.29237 7.2469487e-05 0.00015335352 2.9201717e-05 3.4853223e-05 -389.29237 0 1086000 -389.29237 -389.29237 -1.2293739e-05 -1.3101315e-05 -1.1981572e-05 -1.1798331e-05 -389.29237 0 1086100 -389.29237 -389.29237 3.4502411e-08 4.3154093e-08 2.8417383e-08 3.1935758e-08 -389.29237 0 1086161 -389.29237 -389.29237 6.4968929e-10 1.5078778e-08 1.556682e-08 -2.869653e-08 -389.29237 0 Loop time of 0.676017 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289218781 -389.29237256 -389.29237256 Force two-norm initial, final = 0.536314 4.52749e-11 Force max component initial, final = 0.488919 3.40802e-11 Final line search alpha, max atom move = 1 3.40802e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56401 | 0.56401 | 0.56401 | 0.0 | 83.43 Neigh | 0.018218 | 0.018218 | 0.018218 | 0.0 | 2.69 Comm | 0.022115 | 0.022115 | 0.022115 | 0.0 | 3.27 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.13 Other | | 0.07063 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086161 -389.18778 -389.18778 306.38581 181.69241 69.704664 667.76035 -389.18778 0 1086200 -389.19404 -389.19404 61.795122 47.984249 57.877322 79.523796 -389.19404 0 1086300 -389.19421 -389.19421 -2.8896492 2.2215245 -3.6700387 -7.2204334 -389.19421 0 1086400 -389.19422 -389.19422 -0.16673369 -0.55634137 0.23432999 -0.1781897 -389.19422 0 1086500 -389.19422 -389.19422 -0.096456208 -0.12153232 -0.0085019595 -0.15933435 -389.19422 0 1086600 -389.19422 -389.19422 -0.057737386 -0.06060322 -0.036464836 -0.076144102 -389.19422 0 1086700 -389.19422 -389.19422 0.024152578 -0.007426828 0.0079203032 0.07196426 -389.19422 0 1086708 -389.19422 -389.19422 -0.097574596 -0.10016715 -0.11638214 -0.076174504 -389.19422 0 Loop time of 0.413001 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187777322 -389.194219385 -389.194219385 Force two-norm initial, final = 0.876364 0.000207226 Force max component initial, final = 0.793307 0.000138316 Final line search alpha, max atom move = 1 0.000138316 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32673 | 0.32673 | 0.32673 | 0.0 | 79.11 Neigh | 0.031403 | 0.031403 | 0.031403 | 0.0 | 7.60 Comm | 0.014362 | 0.014362 | 0.014362 | 0.0 | 3.48 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.12 Other | | 0.03989 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086708 -389.07776 -389.07776 329.91098 142.5691 61.844496 785.31934 -389.07776 0 1086800 -389.08589 -389.08589 -22.357016 -1.2728473 -40.507447 -25.290754 -389.08589 0 1086900 -389.08595 -389.08595 0.22272089 0.2873552 0.1795076 0.20129987 -389.08595 0 1087000 -389.08595 -389.08595 0.08245279 -0.042131302 0.083611578 0.20587809 -389.08595 0 1087100 -389.08595 -389.08595 0.05739273 0.13193778 -0.071696984 0.11193739 -389.08595 0 1087200 -389.08595 -389.08595 0.22517107 0.26358638 0.37914088 0.032785963 -389.08595 0 1087300 -389.08595 -389.08595 0.10190671 0.032530067 0.028262689 0.24492738 -389.08595 0 1087346 -389.08595 -389.08595 0.032185719 0.027939327 -0.0040826968 0.072700528 -389.08595 0 Loop time of 0.478159 on 1 procs for 638 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.077758715 -389.085954558 -389.085954558 Force two-norm initial, final = 1.00378 0.000102108 Force max component initial, final = 0.933393 8.63938e-05 Final line search alpha, max atom move = 1 8.63938e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38691 | 0.38691 | 0.38691 | 0.0 | 80.92 Neigh | 0.025773 | 0.025773 | 0.025773 | 0.0 | 5.39 Comm | 0.01634 | 0.01634 | 0.01634 | 0.0 | 3.42 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.13 Other | | 0.04841 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 69 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087346 -388.96334 -388.96334 412.23111 217.08851 120.86344 898.7414 -388.96334 0 1087400 -388.97311 -388.97311 13.647032 18.638117 9.4000191 12.902958 -388.97311 0 1087500 -388.97362 -388.97362 -1.3905721 -3.6591657 0.66558475 -1.1781353 -388.97362 0 1087600 -388.97364 -388.97364 -0.5465925 -2.8462459 6.338496 -5.1320276 -388.97364 0 1087700 -388.97364 -388.97364 0.014239161 0.033551719 0.0087713376 0.00039442491 -388.97364 0 1087800 -388.97364 -388.97364 -0.027797483 -0.04764395 0.0031723889 -0.038920887 -388.97364 0 1087900 -388.97364 -388.97364 0.025573883 0.037596902 0.0093176431 0.029807105 -388.97364 0 1088000 -388.97364 -388.97364 -0.0012191915 0.0018486527 -0.0031764552 -0.002329772 -388.97364 0 1088100 -388.97364 -388.97364 -8.0883053e-05 0.00032091749 -0.0011669949 0.00060342822 -388.97364 0 1088200 -388.97364 -388.97364 -5.8895927e-05 -6.772487e-05 -5.2410782e-05 -5.655213e-05 -388.97364 0 1088300 -388.97364 -388.97364 -7.9135751e-08 1.2153057e-06 -8.6082451e-07 -5.9188842e-07 -388.97364 0 1088400 -388.97364 -388.97364 8.1404055e-08 9.5788223e-08 2.5152797e-07 -1.0310403e-07 -388.97364 0 1088488 -388.97364 -388.97364 -3.5348051e-09 -6.8967375e-09 -7.364298e-10 -2.971248e-09 -388.97364 0 Loop time of 0.955688 on 1 procs for 1142 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 = -388.963341489 -388.973637697 -388.973637697 Force two-norm initial, final = 1.16065 1.388e-11 Force max component initial, final = 1.06877 8.20832e-12 Final line search alpha, max atom move = 1 8.20832e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78311 | 0.78311 | 0.78311 | 0.0 | 81.94 Neigh | 0.032853 | 0.032853 | 0.032853 | 0.0 | 3.44 Comm | 0.045763 | 0.045763 | 0.045763 | 0.0 | 4.79 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.13 Other | | 0.09256 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 87 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088488 -388.85542 -388.85542 486.54769 368.71064 189.38547 901.54695 -388.85542 0 1088500 -388.86452 -388.86452 -11.717906 16.992953 -117.85113 65.704465 -388.86452 0 1088600 -388.86644 -388.86644 -1.7965409 -2.8876806 -2.256092 -0.24584999 -388.86644 0 1088700 -388.86651 -388.86651 8.8324342 11.260875 6.7893723 8.4470557 -388.86651 0 1088800 -388.86651 -388.86651 -0.47980735 -0.49656176 -0.30648871 -0.63637157 -388.86651 0 1088900 -388.86651 -388.86651 -0.059519742 -0.10712262 0.28323657 -0.35467318 -388.86651 0 1089000 -388.86651 -388.86651 -0.012589841 -0.032486093 -0.00072770211 -0.0045557269 -388.86651 0 1089100 -388.86651 -388.86651 -0.022166689 -0.026992818 -0.018000102 -0.021507148 -388.86651 0 1089200 -388.86651 -388.86651 -0.051684231 -0.048741222 -0.056378204 -0.049933268 -388.86651 0 1089300 -388.86651 -388.86651 -0.00010155677 -0.0001044255 -0.00010126643 -9.8978387e-05 -388.86651 0 1089400 -388.86651 -388.86651 -5.9487637e-08 -9.9193359e-08 -3.302363e-08 -4.6245922e-08 -388.86651 0 1089500 -388.86651 -388.86651 1.3487248e-08 2.9011034e-08 2.1959835e-08 -1.0509125e-08 -388.86651 0 1089549 -388.86651 -388.86651 5.0428566e-10 7.3057228e-10 2.161603e-10 5.661244e-10 -388.86651 0 Loop time of 0.819554 on 1 procs for 1061 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.855418087 -388.866512946 -388.866512946 Force two-norm initial, final = 1.23219 3.39061e-12 Force max component initial, final = 1.07281 8.70024e-13 Final line search alpha, max atom move = 1 8.70024e-13 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65829 | 0.65829 | 0.65829 | 0.0 | 80.32 Neigh | 0.048572 | 0.048572 | 0.048572 | 0.0 | 5.93 Comm | 0.028255 | 0.028255 | 0.028255 | 0.0 | 3.45 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.13 Other | | 0.08317 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 125 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089549 -388.76243 -388.76243 453.93279 306.18972 193.45351 862.15514 -388.76243 0 1089600 -388.77316 -388.77316 21.622107 27.57808 20.695124 16.593117 -388.77316 0 1089700 -388.77383 -388.77383 -2.0989717 -0.32915881 7.3655772 -13.333334 -388.77383 0 1089800 -388.77384 -388.77384 0.97577447 2.1377973 -0.26533689 1.054863 -388.77384 0 1089900 -388.77384 -388.77384 0.094595484 0.13075498 0.10200187 0.051029602 -388.77384 0 1090000 -388.77384 -388.77384 0.13117552 0.064585916 0.0016101079 0.32733053 -388.77384 0 1090100 -388.77384 -388.77384 0.05740462 0.066125768 0.070947944 0.035140147 -388.77384 0 1090187 -388.77384 -388.77384 -0.0041759196 -0.01074731 -0.0037353427 0.0019548943 -388.77384 0 Loop time of 0.466929 on 1 procs for 638 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.762427261 -388.773842855 -388.773842855 Force two-norm initial, final = 1.15968 3.20264e-05 Force max component initial, final = 1.02677 1.28117e-05 Final line search alpha, max atom move = 1 1.28117e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37436 | 0.37436 | 0.37436 | 0.0 | 80.18 Neigh | 0.030114 | 0.030114 | 0.030114 | 0.0 | 6.45 Comm | 0.015982 | 0.015982 | 0.015982 | 0.0 | 3.42 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.12 Other | | 0.04576 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090187 -388.79733 -388.79733 -71.916082 16.680598 -105.76322 -126.66562 -388.79733 0 1090200 -388.79775 -388.79775 14.288999 22.44738 15.059967 5.3596509 -388.79775 0 1090300 -388.79785 -388.79785 -1.4300726 2.2060919 -6.2336829 -0.26262691 -388.79785 0 1090400 -388.79785 -388.79785 -0.24955508 -0.20155979 -0.11009409 -0.43701136 -388.79785 0 1090500 -388.79785 -388.79785 -0.078526637 -0.077774933 -0.056124905 -0.10168007 -388.79785 0 1090600 -388.79785 -388.79785 -0.026540803 -0.031122424 -0.036982648 -0.011517337 -388.79785 0 1090700 -388.79785 -388.79785 -0.010462172 0.013552725 -0.018386065 -0.026553177 -388.79785 0 1090800 -388.79785 -388.79785 0.0050490656 0.018094502 -0.016909109 0.013961804 -388.79785 0 1090900 -388.79785 -388.79785 0.034975758 0.0395513 0.034849411 0.030526562 -388.79785 0 1091000 -388.79785 -388.79785 5.2984999e-06 0.00017521889 -1.1997472e-05 -0.00014732592 -388.79785 0 1091100 -388.79785 -388.79785 -1.033966e-06 -1.0639199e-06 -1.0550625e-06 -9.8291549e-07 -388.79785 0 1091200 -388.79785 -388.79785 4.6361786e-08 1.0448825e-07 6.2946219e-08 -2.8349108e-08 -388.79785 0 1091286 -388.79785 -388.79785 1.9995786e-08 2.3109992e-08 1.9265965e-08 1.76114e-08 -388.79785 0 Loop time of 1.16504 on 1 procs for 1099 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.797334628 -388.79785406 -388.79785406 Force two-norm initial, final = 0.207993 4.15894e-11 Force max component initial, final = 0.150988 2.75397e-11 Final line search alpha, max atom move = 1 2.75397e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94863 | 0.94863 | 0.94863 | 0.0 | 81.43 Neigh | 0.020498 | 0.020498 | 0.020498 | 0.0 | 1.76 Comm | 0.050863 | 0.050863 | 0.050863 | 0.0 | 4.37 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.09 Other | | 0.1439 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091286 -388.71107 -388.71107 377.17343 302.93327 111.97639 716.61063 -388.71107 0 1091300 -388.71796 -388.71796 -15.663972 -65.911215 -56.138415 75.057715 -388.71796 0 1091400 -388.72059 -388.72059 -8.2973738 -16.281391 -15.119191 6.5084611 -388.72059 0 1091500 -388.72067 -388.72067 0.85033256 0.87477985 0.88158453 0.79463332 -388.72067 0 1091600 -388.72067 -388.72067 0.59619396 0.44844779 0.78125417 0.55887992 -388.72067 0 1091624 -388.72067 -388.72067 0.083012224 0.10489425 0.073655973 0.070486451 -388.72067 0 Loop time of 0.572416 on 1 procs for 338 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.711071774 -388.720674381 -388.720674381 Force two-norm initial, final = 0.974974 0.000208037 Force max component initial, final = 0.854062 0.000125119 Final line search alpha, max atom move = 1 0.000125119 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44191 | 0.44191 | 0.44191 | 0.0 | 77.20 Neigh | 0.070522 | 0.070522 | 0.070522 | 0.0 | 12.32 Comm | 0.011126 | 0.011126 | 0.011126 | 0.0 | 1.94 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.06 Other | | 0.04842 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 125 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091624 -388.65355 -388.65355 329.61165 303.67335 107.92052 577.24109 -388.65355 0 1091700 -388.66335 -388.66335 2.6920727 -105.94127 50.982969 63.034517 -388.66335 0 1091800 -388.66405 -388.66405 5.3398382 5.939563 5.8854942 4.1944573 -388.66405 0 1091900 -388.66415 -388.66415 0.3441076 1.5789575 1.0523637 -1.5989984 -388.66415 0 1092000 -388.66415 -388.66415 -1.1562143 -1.070382 -1.1289575 -1.2693034 -388.66415 0 1092100 -388.66415 -388.66415 0.59627867 0.39642239 1.0377201 0.35469352 -388.66415 0 1092200 -388.66415 -388.66415 0.11820809 0.16904015 0.060153986 0.12543012 -388.66415 0 1092300 -388.66415 -388.66415 0.21623476 0.38922647 0.028812022 0.23066579 -388.66415 0 1092400 -388.66415 -388.66415 -0.024090617 -0.054787259 0.016713668 -0.034198259 -388.66415 0 1092459 -388.66415 -388.66415 0.063369998 0.066481695 0.055808046 0.067820252 -388.66415 0 Loop time of 0.65964 on 1 procs for 835 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 = -388.653547823 -388.664150772 -388.664150772 Force two-norm initial, final = 0.820565 0.000132199 Force max component initial, final = 0.68857 8.08779e-05 Final line search alpha, max atom move = 1 8.08779e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52529 | 0.52529 | 0.52529 | 0.0 | 79.63 Neigh | 0.05685 | 0.05685 | 0.05685 | 0.0 | 8.62 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 3.22 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.11 Other | | 0.05537 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 176 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092459 -388.62028 -388.62028 233.78572 273.83514 67.464801 360.05723 -388.62028 0 1092500 -388.62584 -388.62584 -27.827306 -36.134756 -16.819782 -30.527378 -388.62584 0 1092600 -388.62662 -388.62662 0.5059517 2.172281 -1.1735821 0.51915612 -388.62662 0 1092700 -388.62663 -388.62663 1.473001 1.0643825 1.5228101 1.8318106 -388.62663 0 1092800 -388.62663 -388.62663 0.035694892 -0.044666163 0.13766939 0.014081453 -388.62663 0 1092900 -388.62663 -388.62663 0.02275063 0.055698152 0.0090590187 0.0034947188 -388.62663 0 1093000 -388.62663 -388.62663 0.031773466 -0.0033364192 0.029896604 0.068760214 -388.62663 0 1093100 -388.62663 -388.62663 0.031927815 0.029034143 0.037379133 0.029370171 -388.62663 0 1093200 -388.62663 -388.62663 -0.002834373 0.043963956 0.035994249 -0.088461324 -388.62663 0 1093300 -388.62663 -388.62663 -0.0023835065 0.0029004489 -0.0095461517 -0.00050481665 -388.62663 0 1093400 -388.62663 -388.62663 0.00041029319 -0.010201287 0.0083220336 0.003110133 -388.62663 0 1093432 -388.62663 -388.62663 -0.0032874257 -0.0040786189 0.0012195393 -0.0070031974 -388.62663 0 Loop time of 0.820619 on 1 procs for 973 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620280515 -388.626629576 -388.626629576 Force two-norm initial, final = 0.57128 1.40748e-05 Force max component initial, final = 0.430003 8.363e-06 Final line search alpha, max atom move = 1 8.363e-06 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70569 | 0.70569 | 0.70569 | 0.0 | 85.99 Neigh | 0.022211 | 0.022211 | 0.022211 | 0.0 | 2.71 Comm | 0.022452 | 0.022452 | 0.022452 | 0.0 | 2.74 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.11 Other | | 0.06914 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093432 -388.59968 -388.59968 310.90669 381.68507 75.196997 475.838 -388.59968 0 1093500 -388.60786 -388.60786 -32.252012 -30.630345 -16.506441 -49.619251 -388.60786 0 1093600 -388.61058 -388.61058 -47.261304 -35.269827 -19.833048 -86.681037 -388.61058 0 1093700 -388.61069 -388.61069 0.56854562 -1.8370171 2.6849656 0.8576884 -388.61069 0 1093800 -388.61071 -388.61071 -1.8590442 2.2901446 -5.4896296 -2.3776477 -388.61071 0 1093900 -388.61071 -388.61071 0.81803534 0.96291982 0.87423662 0.61694959 -388.61071 0 1094000 -388.61071 -388.61071 -0.091479016 -0.082168312 -0.096015297 -0.096253439 -388.61071 0 1094100 -388.61071 -388.61071 -0.0063794175 -0.011593016 -0.0019664558 -0.0055787807 -388.61071 0 1094200 -388.61071 -388.61071 1.8614634e-06 2.1675175e-06 2.6820399e-06 7.3483283e-07 -388.61071 0 1094300 -388.61071 -388.61071 -5.3081216e-08 1.1336201e-09 3.9591627e-08 -1.9996889e-07 -388.61071 0 1094384 -388.61071 -388.61071 -5.5175194e-09 2.0003622e-08 -1.8664451e-08 -1.7891729e-08 -388.61071 0 Loop time of 0.716319 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599675654 -388.610710915 -388.610710915 Force two-norm initial, final = 0.750901 4.30498e-11 Force max component initial, final = 0.568738 2.39716e-11 Final line search alpha, max atom move = 1 2.39716e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55201 | 0.55201 | 0.55201 | 0.0 | 77.06 Neigh | 0.069814 | 0.069814 | 0.069814 | 0.0 | 9.75 Comm | 0.025766 | 0.025766 | 0.025766 | 0.0 | 3.60 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.12 Other | | 0.06767 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 188 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094384 -388.61854 -388.61854 185.25816 174.93862 117.87539 262.96047 -388.61854 0 1094400 -388.61972 -388.61972 -66.579406 -91.161638 -104.83197 -3.7446093 -388.61972 0 1094500 -388.62028 -388.62028 -1.1391434 -2.1711332 -0.26535379 -0.98094318 -388.62028 0 1094600 -388.62031 -388.62031 -3.6033474 -4.3566932 -2.9380611 -3.515288 -388.62031 0 1094700 -388.62031 -388.62031 0.10139394 0.032472329 0.018983314 0.25272619 -388.62031 0 1094781 -388.62031 -388.62031 -0.021472968 -0.010280975 -0.033125499 -0.021012429 -388.62031 0 Loop time of 0.465856 on 1 procs for 397 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618544997 -388.620314042 -388.620314042 Force two-norm initial, final = 0.411178 9.29579e-05 Force max component initial, final = 0.315188 3.97249e-05 Final line search alpha, max atom move = 1 3.97249e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32959 | 0.32959 | 0.32959 | 0.0 | 70.75 Neigh | 0.068033 | 0.068033 | 0.068033 | 0.0 | 14.60 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 4.66 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.08 Other | | 0.04607 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 98 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094781 -388.62583 -388.62583 138.74146 118.71402 126.6863 170.82405 -388.62583 0 1094800 -388.62637 -388.62637 -34.471118 -71.379086 8.8884964 -40.922765 -388.62637 0 1094900 -388.62655 -388.62655 -0.24095123 0.48996938 0.3541529 -1.566976 -388.62655 0 1095000 -388.62655 -388.62655 -0.32039578 -0.18564753 -0.4836098 -0.29193002 -388.62655 0 1095100 -388.62655 -388.62655 0.049339042 0.14598697 -0.16707245 0.1691026 -388.62655 0 1095153 -388.62655 -388.62655 -0.024329183 -0.041165795 -0.01586765 -0.015954105 -388.62655 0 Loop time of 0.275811 on 1 procs for 372 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62583406 -388.626553335 -388.626553335 Force two-norm initial, final = 0.296028 5.76563e-05 Force max component initial, final = 0.204868 4.93865e-05 Final line search alpha, max atom move = 1 4.93865e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2138 | 0.2138 | 0.2138 | 0.0 | 77.52 Neigh | 0.024763 | 0.024763 | 0.024763 | 0.0 | 8.98 Comm | 0.0099237 | 0.0099237 | 0.0099237 | 0.0 | 3.60 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.13 Other | | 0.02691 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095153 -388.62606 -388.62606 -14.060931 -10.889221 -15.818145 -15.475428 -388.62606 0 1095200 -388.62607 -388.62607 -3.5037118 -3.9242811 -2.0848872 -4.5019672 -388.62607 0 1095300 -388.62607 -388.62607 0.46183377 0.60821048 0.2759897 0.50130114 -388.62607 0 1095400 -388.62607 -388.62607 0.044999678 0.081082171 0.099191251 -0.045274389 -388.62607 0 1095500 -388.62607 -388.62607 0.0062798766 -0.0051128791 0.010912461 0.013040048 -388.62607 0 1095600 -388.62607 -388.62607 1.1926844e-06 2.3564558e-05 2.3238749e-05 -4.3225253e-05 -388.62607 0 1095638 -388.62607 -388.62607 2.1850923e-06 5.3146778e-06 4.1634065e-06 -2.9228074e-06 -388.62607 0 Loop time of 0.33363 on 1 procs for 485 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 = -388.626061394 -388.626067338 -388.626067338 Force two-norm initial, final = 0.0298983 9.99946e-09 Force max component initial, final = 0.0189779 6.3761e-09 Final line search alpha, max atom move = 1 6.3761e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28619 | 0.28619 | 0.28619 | 0.0 | 85.78 Neigh | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.48 Comm | 0.010638 | 0.010638 | 0.010638 | 0.0 | 3.19 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.13 Other | | 0.03465 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1095638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095638 -388.61847 -388.61847 -142.26667 -124.86839 -127.10299 -174.82864 -388.61847 0 1095700 -388.61921 -388.61921 -0.3876104 2.466805 -21.083245 17.453609 -388.61921 0 1095800 -388.61928 -388.61928 -0.0068268442 0.069511615 -0.071708717 -0.018283431 -388.61928 0 1095900 -388.61928 -388.61928 0.030479563 -0.12180105 0.40294121 -0.18970147 -388.61928 0 1096000 -388.61928 -388.61928 0.27282479 0.29295323 0.26667645 0.25884467 -388.61928 0 1096100 -388.61928 -388.61928 -2.635506e-05 -0.00097555621 -0.00056451387 0.0014610049 -388.61928 0 1096200 -388.61928 -388.61928 -0.00048493536 -0.00029583394 -0.00048566838 -0.00067330377 -388.61928 0 1096300 -388.61928 -388.61928 -1.5637551e-06 -7.4511736e-08 2.1707424e-05 -2.6324177e-05 -388.61928 0 1096400 -388.61928 -388.61928 -1.1187645e-06 3.6420259e-07 -1.7038615e-06 -2.0166345e-06 -388.61928 0 1096500 -388.61928 -388.61928 -9.2711131e-09 2.1159724e-08 -4.4052391e-08 -4.9206725e-09 -388.61928 0 1096512 -388.61928 -388.61928 5.2309935e-08 8.8339786e-09 1.2328525e-07 2.4810573e-08 -388.61928 0 Loop time of 0.636834 on 1 procs for 874 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618474071 -388.619277962 -388.619277962 Force two-norm initial, final = 0.303389 1.53841e-10 Force max component initial, final = 0.209744 1.47845e-10 Final line search alpha, max atom move = 1 1.47845e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50737 | 0.50737 | 0.50737 | 0.0 | 79.67 Neigh | 0.031539 | 0.031539 | 0.031539 | 0.0 | 4.95 Comm | 0.020691 | 0.020691 | 0.020691 | 0.0 | 3.25 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.12 Other | | 0.07629 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096512 -388.60852 -388.60852 -224.24464 -183.29732 -123.38291 -366.05368 -388.60852 0 1096600 -388.61502 -388.61502 10.367456 5.5801056 2.9281586 22.594104 -388.61502 0 1096700 -388.6153 -388.6153 3.0765305 0.7998517 -3.0798836 11.509623 -388.6153 0 1096800 -388.61533 -388.61533 -1.1617713 0.69954153 -3.1426955 -1.04216 -388.61533 0 1096900 -388.61533 -388.61533 0.16366607 0.082721139 0.019894012 0.38838305 -388.61533 0 1097000 -388.61533 -388.61533 -0.021103377 -0.062868324 0.001165136 -0.0016069425 -388.61533 0 1097100 -388.61533 -388.61533 0.015297278 0.0084689737 0.020430868 0.016991991 -388.61533 0 1097200 -388.61533 -388.61533 -0.00016087813 -0.00030400664 -7.1544711e-05 -0.00010708305 -388.61533 0 1097300 -388.61533 -388.61533 1.9854638e-06 2.1651274e-06 2.0001653e-06 1.7910987e-06 -388.61533 0 1097362 -388.61533 -388.61533 -7.505064e-08 7.8343955e-10 -4.4261436e-07 2.1667901e-07 -388.61533 0 Loop time of 1.1101 on 1 procs for 850 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608524672 -388.615334729 -388.615334729 Force two-norm initial, final = 0.519463 5.91353e-10 Force max component initial, final = 0.438937 5.29887e-10 Final line search alpha, max atom move = 1 5.29887e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9095 | 0.9095 | 0.9095 | 0.0 | 81.93 Neigh | 0.082281 | 0.082281 | 0.082281 | 0.0 | 7.41 Comm | 0.024159 | 0.024159 | 0.024159 | 0.0 | 2.18 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.08 Other | | 0.09317 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 195 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097362 -388.62015 -388.62015 -367.39072 -463.0897 -99.710115 -539.37235 -388.62015 0 1097400 -388.62717 -388.62717 157.79696 181.35585 164.47555 127.55949 -388.62717 0 1097500 -388.62963 -388.62963 -1.6701909 -7.7483698 -4.9178017 7.6555989 -388.62963 0 1097600 -388.62974 -388.62974 6.6597227 6.6169146 5.424452 7.9378015 -388.62974 0 1097700 -388.62975 -388.62975 0.22154381 0.033247574 0.41707174 0.21431213 -388.62975 0 1097800 -388.62975 -388.62975 -0.005450811 -0.038080978 0.054672497 -0.032943952 -388.62975 0 1097900 -388.62975 -388.62975 0.15047893 0.17893551 0.14535231 0.12714897 -388.62975 0 1097912 -388.62975 -388.62975 0.045007467 0.060994435 0.036030326 0.037997641 -388.62975 0 Loop time of 0.447469 on 1 procs for 550 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620154521 -388.629747734 -388.629747734 Force two-norm initial, final = 0.872611 0.000102514 Force max component initial, final = 0.645794 7.29387e-05 Final line search alpha, max atom move = 1 7.29387e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3467 | 0.3467 | 0.3467 | 0.0 | 77.48 Neigh | 0.041181 | 0.041181 | 0.041181 | 0.0 | 9.20 Comm | 0.015842 | 0.015842 | 0.015842 | 0.0 | 3.54 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.12 Other | | 0.04308 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097912 -388.65801 -388.65801 -334.17843 -314.27561 -84.845797 -603.41389 -388.65801 0 1098000 -388.66751 -388.66751 -60.829323 -45.300197 -17.306458 -119.88131 -388.66751 0 1098100 -388.66817 -388.66817 -0.6338687 -0.57274691 -0.66959003 -0.65926916 -388.66817 0 1098200 -388.66817 -388.66817 0.63289152 0.50012986 1.0399961 0.35854858 -388.66817 0 1098300 -388.66818 -388.66818 0.55970824 -0.71319732 0.74523438 1.6470877 -388.66818 0 1098400 -388.66818 -388.66818 0.079935557 0.079511342 0.075417698 0.08487763 -388.66818 0 1098500 -388.66818 -388.66818 0.069923858 0.071935281 0.094994517 0.042841777 -388.66818 0 1098600 -388.66818 -388.66818 0.023885456 0.024836533 0.02862733 0.018192504 -388.66818 0 1098700 -388.66818 -388.66818 0.021015068 0.076290984 -0.014737999 0.0014922183 -388.66818 0 1098789 -388.66818 -388.66818 -0.0053199985 -0.0013368327 -0.007444142 -0.0071790209 -388.66818 0 Loop time of 0.925971 on 1 procs for 877 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 = -388.658005332 -388.6681759 -388.6681759 Force two-norm initial, final = 0.838151 1.25308e-05 Force max component initial, final = 0.721391 8.88634e-06 Final line search alpha, max atom move = 1 8.88634e-06 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73794 | 0.73794 | 0.73794 | 0.0 | 79.69 Neigh | 0.057856 | 0.057856 | 0.057856 | 0.0 | 6.25 Comm | 0.034908 | 0.034908 | 0.034908 | 0.0 | 3.77 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.09423 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098789 -388.7184 -388.7184 -305.77125 -281.44479 -104.30272 -531.56624 -388.7184 0 1098800 -388.72418 -388.72418 -386.35214 -369.54252 -396.22806 -393.28584 -388.72418 0 1098900 -388.7288 -388.7288 86.531723 18.751637 171.30079 69.542747 -388.7288 0 1099000 -388.72902 -388.72902 -1.8157936 0.024149283 -2.2696512 -3.2018788 -388.72902 0 1099100 -388.72902 -388.72902 -0.9184066 -3.8278809 -1.2869377 2.3595988 -388.72902 0 1099200 -388.72902 -388.72902 -0.74230275 -0.78753972 -0.55720519 -0.88216332 -388.72902 0 1099300 -388.72902 -388.72902 -0.014866242 -0.042514582 -0.0588463 0.056762157 -388.72902 0 1099391 -388.72902 -388.72902 0.014202559 0.026800131 0.015503118 0.00030443 -388.72902 0 Loop time of 0.464836 on 1 procs for 602 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 = -388.718403717 -388.729020854 -388.729020854 Force two-norm initial, final = 0.756502 4.3539e-05 Force max component initial, final = 0.634727 3.19642e-05 Final line search alpha, max atom move = 1 3.19642e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35961 | 0.35961 | 0.35961 | 0.0 | 77.36 Neigh | 0.043929 | 0.043929 | 0.043929 | 0.0 | 9.45 Comm | 0.016647 | 0.016647 | 0.016647 | 0.0 | 3.58 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.12 Other | | 0.04398 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 127 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099391 -388.80063 -388.80063 -284.06172 -267.45827 -118.93533 -465.79156 -388.80063 0 1099400 -388.80528 -388.80528 -40.518328 -55.033716 -116.78073 50.259464 -388.80528 0 1099500 -388.80866 -388.80866 -42.2601 -28.769091 -36.597663 -61.413545 -388.80866 0 1099600 -388.80885 -388.80885 1.6391847 2.0316286 -0.87322001 3.7591454 -388.80885 0 1099700 -388.80885 -388.80885 0.76586566 1.5849347 0.71696208 -0.0042998425 -388.80885 0 1099800 -388.80885 -388.80885 -0.038881983 -0.57301727 0.19263951 0.26373181 -388.80885 0 1099900 -388.80885 -388.80885 -0.055011677 -0.070515662 -0.072288594 -0.022230776 -388.80885 0 1100000 -388.80885 -388.80885 -0.0078062649 -0.013453438 -0.0057134862 -0.0042518708 -388.80885 0 1100100 -388.80885 -388.80885 -0.0060333243 -0.0088477246 -0.0015153515 -0.0077368967 -388.80885 0 1100184 -388.80885 -388.80885 -0.00119472 0.00087738264 -0.0020354151 -0.0024261276 -388.80885 0 Loop time of 0.609002 on 1 procs for 793 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 = -388.800634418 -388.808849256 -388.808849256 Force two-norm initial, final = 0.691632 3.92842e-06 Force max component initial, final = 0.55556 2.89379e-06 Final line search alpha, max atom move = 1 2.89379e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48169 | 0.48169 | 0.48169 | 0.0 | 79.09 Neigh | 0.046083 | 0.046083 | 0.046083 | 0.0 | 7.57 Comm | 0.021285 | 0.021285 | 0.021285 | 0.0 | 3.50 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.12 Other | | 0.05906 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 113 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100184 -388.89341 -388.89341 -328.32469 -288.71476 -136.4945 -559.7648 -388.89341 0 1100200 -388.90065 -388.90065 -104.16571 -145.94061 -149.46103 -17.095495 -388.90065 0 1100300 -388.90294 -388.90294 -25.871927 -86.483375 34.813895 -25.946301 -388.90294 0 1100400 -388.903 -388.903 0.94854529 0.91544239 1.4525119 0.4776816 -388.903 0 1100500 -388.903 -388.903 0.64599259 0.34103407 0.92670249 0.67024121 -388.903 0 1100600 -388.903 -388.903 0.21065016 0.50066958 0.52273287 -0.39145196 -388.903 0 1100700 -388.903 -388.903 0.035335447 0.038125155 0.036570388 0.031310798 -388.903 0 1100800 -388.903 -388.903 0.090680663 0.11578015 0.049726435 0.1065354 -388.903 0 1100900 -388.903 -388.903 0.00014423548 -0.00036157802 -2.3137141e-05 0.0008174216 -388.903 0 1101000 -388.903 -388.903 3.1911736e-05 3.8910323e-05 2.3256645e-05 3.356824e-05 -388.903 0 1101100 -388.903 -388.903 1.9866767e-05 2.2291646e-05 1.8566487e-05 1.8742167e-05 -388.903 0 1101200 -388.903 -388.903 -6.307228e-08 -7.2266632e-08 -6.2425113e-08 -5.4525095e-08 -388.903 0 1101300 -388.903 -388.903 6.8622938e-10 3.8947696e-09 1.0434045e-08 -1.2270127e-08 -388.903 0 1101328 -388.903 -388.903 -2.3564296e-09 -1.773248e-09 -5.8031727e-09 5.0713185e-10 -388.903 0 Loop time of 0.80882 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893405726 -388.903002802 -388.903002802 Force two-norm initial, final = 0.808862 7.32811e-12 Force max component initial, final = 0.667107 6.9092e-12 Final line search alpha, max atom move = 1 6.9092e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66339 | 0.66339 | 0.66339 | 0.0 | 82.02 Neigh | 0.038415 | 0.038415 | 0.038415 | 0.0 | 4.75 Comm | 0.027105 | 0.027105 | 0.027105 | 0.0 | 3.35 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.03 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.12 Other | | 0.07869 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101328 -389.00766 -389.00766 -507.74432 -363.46564 -218.91177 -940.85555 -389.00766 0 1101400 -389.02261 -389.02261 13.282537 13.786522 13.304079 12.75701 -389.02261 0 1101500 -389.02301 -389.02301 8.5789846 2.6229038 15.242587 7.8714628 -389.02301 0 1101600 -389.02308 -389.02308 0.90233157 3.8413214 -0.049292697 -1.085034 -389.02308 0 1101700 -389.02308 -389.02308 1.5374833 1.2567887 1.5674852 1.7881759 -389.02308 0 1101800 -389.02308 -389.02308 -0.0014254665 -0.0027237766 -0.0047028001 0.0031501774 -389.02308 0 1101871 -389.02308 -389.02308 -0.00099127709 -0.00099144006 -0.001000689 -0.00098170223 -389.02308 0 Loop time of 0.410048 on 1 procs for 543 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007657974 -389.023084792 -389.023084792 Force two-norm initial, final = 1.26941 3.14943e-06 Force max component initial, final = 1.12016 1.19005e-06 Final line search alpha, max atom move = 1 1.19005e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30941 | 0.30941 | 0.30941 | 0.0 | 75.46 Neigh | 0.049809 | 0.049809 | 0.049809 | 0.0 | 12.15 Comm | 0.014557 | 0.014557 | 0.014557 | 0.0 | 3.55 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.11 Other | | 0.03571 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101871 -389.14344 -389.14344 -360.96425 -158.84391 -114.71621 -809.33263 -389.14344 0 1101900 -389.15225 -389.15225 9.1366362 0.1856316 -6.8031874 34.027464 -389.15225 0 1102000 -389.15332 -389.15332 -12.553797 -69.385124 22.000452 9.723282 -389.15332 0 1102100 -389.15333 -389.15333 -0.78168924 -1.6542067 -1.0135163 0.32265524 -389.15333 0 1102200 -389.15333 -389.15333 -0.72758906 -0.71819596 -0.12675816 -1.3378131 -389.15333 0 1102300 -389.15334 -389.15334 -0.63118533 -0.59651168 -0.82458459 -0.47245972 -389.15334 0 1102400 -389.15334 -389.15334 -0.11487592 -0.087724054 -0.12584602 -0.1310577 -389.15334 0 1102500 -389.15334 -389.15334 -0.00066597783 -0.00067341962 -0.00045025003 -0.00087426382 -389.15334 0 1102600 -389.15334 -389.15334 1.8798939e-06 -1.7014519e-05 -4.3836064e-05 6.6490265e-05 -389.15334 0 1102700 -389.15334 -389.15334 -1.3331285e-08 4.9021559e-07 -4.3295068e-07 -9.7258774e-08 -389.15334 0 1102800 -389.15334 -389.15334 -7.2398978e-09 -1.1941057e-08 3.7537971e-09 -1.3532433e-08 -389.15334 0 1102828 -389.15334 -389.15334 -1.0765493e-09 -1.942484e-09 8.155047e-11 -1.3687144e-09 -389.15334 0 Loop time of 0.695266 on 1 procs for 957 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 = -389.143439678 -389.153335567 -389.153335567 Force two-norm initial, final = 1.03736 4.83909e-12 Force max component initial, final = 0.962502 2.30815e-12 Final line search alpha, max atom move = 1 2.30815e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56958 | 0.56958 | 0.56958 | 0.0 | 81.92 Neigh | 0.033853 | 0.033853 | 0.033853 | 0.0 | 4.87 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 3.29 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.13 Other | | 0.06783 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102828 -389.27066 -389.27066 -253.43613 -49.397443 -50.468274 -660.44268 -389.27066 0 1102900 -389.27776 -389.27776 32.930203 -9.5890069 56.230171 52.149444 -389.27776 0 1103000 -389.27788 -389.27788 1.4260386 6.6939095 1.7075873 -4.123381 -389.27788 0 1103100 -389.27789 -389.27789 0.057442739 0.28377257 -0.071425858 -0.040018493 -389.27789 0 1103200 -389.27789 -389.27789 0.02462725 0.038013283 0.043144634 -0.0072761673 -389.27789 0 1103300 -389.27789 -389.27789 -0.0033598737 -0.0067796799 0.0030839428 -0.0063838838 -389.27789 0 1103400 -389.27789 -389.27789 -2.6093438e-05 -0.00057208956 0.00064869209 -0.00015488285 -389.27789 0 1103500 -389.27789 -389.27789 -3.379656e-06 -4.0636655e-05 2.4968571e-05 5.5291161e-06 -389.27789 0 1103530 -389.27789 -389.27789 -4.4916226e-07 -4.0340382e-07 -6.8840998e-07 -2.5567299e-07 -389.27789 0 Loop time of 0.517127 on 1 procs for 702 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.270661956 -389.277888113 -389.277888113 Force two-norm initial, final = 0.838837 2.5276e-09 Force max component initial, final = 0.784934 8.17827e-10 Final line search alpha, max atom move = 1 8.17827e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.411 | 0.411 | 0.411 | 0.0 | 79.48 Neigh | 0.039758 | 0.039758 | 0.039758 | 0.0 | 7.69 Comm | 0.017931 | 0.017931 | 0.017931 | 0.0 | 3.47 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.11 Other | | 0.04773 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103530 -389.3843 -389.3843 -266.47456 -124.08099 -99.386032 -575.95667 -389.3843 0 1103600 -389.3902 -389.3902 -45.949835 -63.678118 -34.247803 -39.923585 -389.3902 0 1103700 -389.39029 -389.39029 -0.1646007 -0.025850171 0.27244139 -0.7403933 -389.39029 0 1103800 -389.39029 -389.39029 0.81729005 0.59570479 1.202706 0.65345941 -389.39029 0 1103900 -389.39029 -389.39029 -0.3963476 -0.19162075 -0.99397266 -0.0034493736 -389.39029 0 1104000 -389.39029 -389.39029 -0.096393188 -0.083274142 -0.10266228 -0.10324314 -389.39029 0 1104100 -389.39029 -389.39029 -0.046004635 0.048560571 -0.097685113 -0.088889364 -389.39029 0 1104200 -389.39029 -389.39029 -0.025485406 0.020621953 -0.091637668 -0.0054405026 -389.39029 0 1104300 -389.39029 -389.39029 -0.0030542977 -0.0031464457 -0.0027138398 -0.0033026076 -389.39029 0 1104400 -389.39029 -389.39029 -2.7986525e-06 2.9191763e-05 -7.8679512e-05 4.1091792e-05 -389.39029 0 1104500 -389.39029 -389.39029 -3.0858791e-05 -4.2559672e-05 -3.0017511e-05 -1.999919e-05 -389.39029 0 1104517 -389.39029 -389.39029 4.2485812e-06 3.8052509e-06 4.6540049e-06 4.2864878e-06 -389.39029 0 Loop time of 0.714769 on 1 procs for 987 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 = -389.384300868 -389.390286946 -389.390286946 Force two-norm initial, final = 0.756729 9.43201e-09 Force max component initial, final = 0.684226 5.52664e-09 Final line search alpha, max atom move = 1 5.52664e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58249 | 0.58249 | 0.58249 | 0.0 | 81.49 Neigh | 0.039233 | 0.039233 | 0.039233 | 0.0 | 5.49 Comm | 0.023988 | 0.023988 | 0.023988 | 0.0 | 3.36 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.13 Other | | 0.06794 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 104 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104517 -389.47973 -389.47973 -122.84567 22.281751 -31.910369 -358.90839 -389.47973 0 1104600 -389.48275 -389.48275 3.0646679 3.3353868 2.9592975 2.8993193 -389.48275 0 1104700 -389.48279 -389.48279 -0.13761536 -0.13075647 -0.15488814 -0.12720146 -389.48279 0 1104800 -389.48279 -389.48279 -0.34869502 0.0016060044 -0.61517402 -0.43251704 -389.48279 0 1104900 -389.48279 -389.48279 0.0011817448 0.013570923 -0.015197672 0.0051719842 -389.48279 0 1105000 -389.48279 -389.48279 -0.048094205 -0.023357665 -0.057068727 -0.063856222 -389.48279 0 1105100 -389.48279 -389.48279 -0.0069607137 -0.0049571655 -0.0017079136 -0.014217062 -389.48279 0 1105200 -389.48279 -389.48279 -0.014420082 -0.011285448 -0.021462894 -0.010511904 -389.48279 0 1105252 -389.48279 -389.48279 -0.0022531109 0.0039535856 -0.0066098112 -0.004103107 -389.48279 0 Loop time of 0.523648 on 1 procs for 735 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 = -389.479727385 -389.482790433 -389.482790433 Force two-norm initial, final = 0.470101 1.06169e-05 Force max component initial, final = 0.426191 7.84724e-06 Final line search alpha, max atom move = 1 7.84724e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42424 | 0.42424 | 0.42424 | 0.0 | 81.02 Neigh | 0.032695 | 0.032695 | 0.032695 | 0.0 | 6.24 Comm | 0.017306 | 0.017306 | 0.017306 | 0.0 | 3.30 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.13 Other | | 0.04857 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105252 -389.5453 -389.5453 -53.717164 87.858838 24.968363 -273.97869 -389.5453 0 1105300 -389.54654 -389.54654 -7.778493 -5.4990536 -2.137303 -15.699123 -389.54654 0 1105400 -389.54656 -389.54656 1.4018206 1.5229526 -0.69200671 3.3745159 -389.54656 0 1105500 -389.54656 -389.54656 -0.13365965 -0.18903928 -0.42708943 0.21514977 -389.54656 0 1105600 -389.54656 -389.54656 0.12929292 0.14176858 0.24474862 0.0013615639 -389.54656 0 1105698 -389.54656 -389.54656 -0.0010634449 -0.016732365 0.029435699 -0.015893668 -389.54656 0 Loop time of 0.319283 on 1 procs for 446 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545297354 -389.546562272 -389.546562272 Force two-norm initial, final = 0.362894 4.55174e-05 Force max component initial, final = 0.325266 3.49426e-05 Final line search alpha, max atom move = 1 3.49426e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25941 | 0.25941 | 0.25941 | 0.0 | 81.25 Neigh | 0.018978 | 0.018978 | 0.018978 | 0.0 | 5.94 Comm | 0.010576 | 0.010576 | 0.010576 | 0.0 | 3.31 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.12 Other | | 0.02988 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105698 -389.57576 -389.57576 -15.491035 59.367904 63.913925 -169.75493 -389.57576 0 1105700 -389.5758 -389.5758 -18.105729 -17.639338 -18.247289 -18.430561 -389.5758 0 1105800 -389.57604 -389.57604 1.0410131 0.9025649 0.10232736 2.1181472 -389.57604 0 1105900 -389.57604 -389.57604 -0.59482235 -0.66557081 -0.4576227 -0.66127352 -389.57604 0 1106000 -389.57604 -389.57604 -0.085509653 -0.10659566 -0.13906763 -0.01086567 -389.57604 0 1106100 -389.57604 -389.57604 0.0028559733 -6.5469701e-06 -0.0017778442 0.010352311 -389.57604 0 1106200 -389.57604 -389.57604 -4.2884544e-05 -3.1994473e-05 -3.1680224e-05 -6.4978935e-05 -389.57604 0 1106234 -389.57604 -389.57604 -0.00064495849 -0.00062289783 -0.00069154387 -0.00062043375 -389.57604 0 Loop time of 0.38566 on 1 procs for 536 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 = -389.57576274 -389.576043452 -389.576043452 Force two-norm initial, final = 0.230403 1.32887e-06 Force max component initial, final = 0.201516 8.2083e-07 Final line search alpha, max atom move = 1 8.2083e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31783 | 0.31783 | 0.31783 | 0.0 | 82.41 Neigh | 0.015315 | 0.015315 | 0.015315 | 0.0 | 3.97 Comm | 0.013075 | 0.013075 | 0.013075 | 0.0 | 3.39 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.14 Other | | 0.03878 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106234 -389.57543 -389.57543 67.392022 30.717268 94.488936 76.969863 -389.57543 0 1106300 -389.57556 -389.57556 -0.23014248 -0.954511 -0.326984 0.59106754 -389.57556 0 1106400 -389.57556 -389.57556 0.0044070465 0.042119678 -0.020895306 -0.0080032325 -389.57556 0 1106500 -389.57556 -389.57556 -0.0025561752 -0.0026036469 -0.0028220124 -0.0022428662 -389.57556 0 1106600 -389.57556 -389.57556 7.0789247e-07 -3.2783795e-06 -3.9201797e-06 9.3222366e-06 -389.57556 0 1106700 -389.57556 -389.57556 1.0147099e-08 2.3106065e-08 1.4038423e-08 -6.7031902e-09 -389.57556 0 1106758 -389.57556 -389.57556 9.8238777e-09 1.2790575e-08 4.2606063e-09 1.2420452e-08 -389.57556 0 Loop time of 0.347118 on 1 procs for 524 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 = -389.575434509 -389.575562197 -389.575562197 Force two-norm initial, final = 0.154467 3.70583e-11 Force max component initial, final = 0.112163 1.51848e-11 Final line search alpha, max atom move = 1 1.51848e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29734 | 0.29734 | 0.29734 | 0.0 | 85.66 Neigh | 0.003763 | 0.003763 | 0.003763 | 0.0 | 1.08 Comm | 0.01127 | 0.01127 | 0.01127 | 0.0 | 3.25 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.13 Other | | 0.03422 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1106758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106758 -389.55016 -389.55016 107.81595 2.7156568 101.20591 219.52627 -389.55016 0 1106800 -389.55079 -389.55079 7.8152441 6.34842 8.6993294 8.3979829 -389.55079 0 1106900 -389.55081 -389.55081 -0.59290449 1.4286563 -1.7020748 -1.505295 -389.55081 0 1107000 -389.55081 -389.55081 -0.049578404 -0.020836747 0.036908705 -0.16480717 -389.55081 0 1107100 -389.55082 -389.55082 -0.011030217 -0.050860702 -0.016163995 0.033934045 -389.55082 0 1107200 -389.55082 -389.55082 -0.0033519853 -0.0031564674 0.0019702294 -0.0088697177 -389.55082 0 1107300 -389.55082 -389.55082 -1.1516549e-06 -1.1341574e-06 -1.0032361e-06 -1.3175712e-06 -389.55082 0 1107400 -389.55082 -389.55082 -1.1302028e-07 -1.0505347e-07 -1.2850771e-07 -1.0549965e-07 -389.55082 0 1107500 -389.55082 -389.55082 -1.6347979e-08 -1.1295932e-08 -1.939116e-08 -1.8356846e-08 -389.55082 0 1107548 -389.55082 -389.55082 -9.3860725e-09 -2.3761262e-08 2.5797045e-09 -6.9766604e-09 -389.55082 0 Loop time of 0.527476 on 1 procs for 790 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 = -389.550163978 -389.550815014 -389.550815014 Force two-norm initial, final = 0.299552 3.39072e-11 Force max component initial, final = 0.260611 2.82147e-11 Final line search alpha, max atom move = 1 2.82147e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44762 | 0.44762 | 0.44762 | 0.0 | 84.86 Neigh | 0.010656 | 0.010656 | 0.010656 | 0.0 | 2.02 Comm | 0.016798 | 0.016798 | 0.016798 | 0.0 | 3.18 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.12 Other | | 0.05163 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107548 -389.50807 -389.50807 56.110208 -62.757547 48.87919 182.20898 -389.50807 0 1107600 -389.50875 -389.50875 3.2335638 2.2571935 4.363815 3.0796829 -389.50875 0 1107700 -389.50877 -389.50877 -1.7100714 -2.7578646 -0.69179294 -1.6805566 -389.50877 0 1107800 -389.50877 -389.50877 -1.1410301 -0.88187776 -2.0833108 -0.45790186 -389.50877 0 1107900 -389.50877 -389.50877 -0.4778349 2.0544413 -1.8580836 -1.6298625 -389.50877 0 1108000 -389.50877 -389.50877 0.031071313 0.027337928 0.032501517 0.033374492 -389.50877 0 1108100 -389.50877 -389.50877 -0.0026949021 -0.004859015 0.0046505378 -0.0078762292 -389.50877 0 1108186 -389.50877 -389.50877 -0.0022547298 -0.0056434151 0.010986306 -0.01210708 -389.50877 0 Loop time of 0.426114 on 1 procs for 638 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.508071064 -389.508772728 -389.508772728 Force two-norm initial, final = 0.254853 2.26724e-05 Force max component initial, final = 0.216339 1.43732e-05 Final line search alpha, max atom move = 1 1.43732e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35875 | 0.35875 | 0.35875 | 0.0 | 84.19 Neigh | 0.011291 | 0.011291 | 0.011291 | 0.0 | 2.65 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 3.27 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.12 Other | | 0.04152 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108186 -389.45701 -389.45701 42.890001 -107.5589 34.154245 202.07466 -389.45701 0 1108200 -389.4577 -389.4577 3.8074879 -0.87540586 -0.31267598 12.610546 -389.4577 0 1108300 -389.45781 -389.45781 6.4529679 8.5176812 7.5392633 3.3019592 -389.45781 0 1108400 -389.45781 -389.45781 0.16009742 0.76509147 0.27480756 -0.55960676 -389.45781 0 1108500 -389.45781 -389.45781 -0.19580908 -0.1523718 -0.27658762 -0.15846782 -389.45781 0 1108600 -389.45781 -389.45781 -0.0047052552 -0.0085274414 -0.0056588227 7.0498454e-05 -389.45781 0 1108662 -389.45781 -389.45781 -0.0039510221 -0.0040348123 -0.0040110499 -0.003807204 -389.45781 0 Loop time of 0.347368 on 1 procs for 476 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457011008 -389.45780975 -389.45780975 Force two-norm initial, final = 0.293451 8.1561e-06 Force max component initial, final = 0.239948 4.79211e-06 Final line search alpha, max atom move = 1 4.79211e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27859 | 0.27859 | 0.27859 | 0.0 | 80.20 Neigh | 0.024216 | 0.024216 | 0.024216 | 0.0 | 6.97 Comm | 0.011672 | 0.011672 | 0.011672 | 0.0 | 3.36 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.12 Other | | 0.03241 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108662 -389.40445 -389.40445 25.621763 -157.20029 27.199689 206.86589 -389.40445 0 1108700 -389.40511 -389.40511 -45.439515 -48.85143 -43.782 -43.685114 -389.40511 0 1108800 -389.40514 -389.40514 -1.3632734 -0.69295506 -1.2055144 -2.1913506 -389.40514 0 1108900 -389.40515 -389.40515 -1.1645734 -0.93219681 -1.3728931 -1.1886302 -389.40515 0 1109000 -389.40515 -389.40515 -0.34228438 -0.21300016 -0.33576644 -0.47808655 -389.40515 0 1109100 -389.40515 -389.40515 -0.002241359 -0.0022211298 -0.00039706451 -0.0041058828 -389.40515 0 1109200 -389.40515 -389.40515 -0.0012458393 -0.0012667842 -0.001199205 -0.0012715288 -389.40515 0 1109300 -389.40515 -389.40515 -2.6375598e-05 -3.8052422e-05 -6.4017607e-05 2.2943234e-05 -389.40515 0 1109400 -389.40515 -389.40515 -7.3659902e-07 -6.9039175e-07 -7.6598171e-07 -7.534236e-07 -389.40515 0 1109500 -389.40515 -389.40515 -6.9659415e-09 -2.6185804e-09 -1.1558074e-08 -6.7211697e-09 -389.40515 0 1109563 -389.40515 -389.40515 -4.5202554e-09 -2.2680414e-09 -3.450139e-09 -7.8425858e-09 -389.40515 0 Loop time of 0.606378 on 1 procs for 901 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404447639 -389.40514655 -389.40514655 Force two-norm initial, final = 0.324139 1.44569e-11 Force max component initial, final = 0.245656 9.31134e-12 Final line search alpha, max atom move = 1 9.31134e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51781 | 0.51781 | 0.51781 | 0.0 | 85.39 Neigh | 0.0095677 | 0.0095677 | 0.0095677 | 0.0 | 1.58 Comm | 0.018587 | 0.018587 | 0.018587 | 0.0 | 3.07 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.14 Other | | 0.05941 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109563 -389.35551 -389.35551 20.795392 -147.12882 18.962707 190.55229 -389.35551 0 1109600 -389.35601 -389.35601 -5.2370116 -28.172021 22.236864 -9.7758778 -389.35601 0 1109700 -389.35603 -389.35603 -0.0072425662 0.39990536 -0.18507608 -0.23655698 -389.35603 0 1109800 -389.35603 -389.35603 -0.096326374 0.040082287 -0.26017945 -0.068881959 -389.35603 0 1109900 -389.35603 -389.35603 -0.44141117 -0.60110884 -0.52871032 -0.19441435 -389.35603 0 1110000 -389.35603 -389.35603 0.0030213601 -0.002633662 0.0089805656 0.0027171767 -389.35603 0 1110100 -389.35603 -389.35603 -0.0011596227 -0.0011819173 -0.0013198652 -0.00097708575 -389.35603 0 1110200 -389.35603 -389.35603 3.4062299e-06 5.7543306e-06 5.4273933e-06 -9.6303406e-07 -389.35603 0 1110300 -389.35603 -389.35603 8.584216e-09 1.1867753e-07 9.6100178e-08 -1.8902506e-07 -389.35603 0 1110384 -389.35603 -389.35603 -2.5305322e-08 -4.2203267e-08 -7.2717799e-09 -2.6440918e-08 -389.35603 0 Loop time of 0.575975 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35551119 -389.356029858 -389.356029858 Force two-norm initial, final = 0.297657 6.01449e-11 Force max component initial, final = 0.226296 5.01303e-11 Final line search alpha, max atom move = 1 5.01303e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49343 | 0.49343 | 0.49343 | 0.0 | 85.67 Neigh | 0.0052941 | 0.0052941 | 0.0052941 | 0.0 | 0.92 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 3.12 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.13 Other | | 0.05839 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110384 -389.31416 -389.31416 76.987743 -18.131604 29.419533 219.6753 -389.31416 0 1110400 -389.31463 -389.31463 -21.988109 -34.234536 -27.321491 -4.4082989 -389.31463 0 1110500 -389.31472 -389.31472 6.6970288 6.8078357 9.7859951 3.4972558 -389.31472 0 1110600 -389.31472 -389.31472 0.17754068 0.11298042 0.21517267 0.20446894 -389.31472 0 1110700 -389.31472 -389.31472 0.23090889 0.36580064 0.099695622 0.22723041 -389.31472 0 1110800 -389.31472 -389.31472 -0.01621257 -0.007640378 -0.011980312 -0.029017019 -389.31472 0 1110900 -389.31472 -389.31472 -0.00022948239 -0.0094235409 -0.0076904477 0.016425541 -389.31472 0 1110906 -389.31472 -389.31472 0.0037317232 0.012780591 0.016702306 -0.018287727 -389.31472 0 Loop time of 0.388515 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314157276 -389.314718282 -389.314718282 Force two-norm initial, final = 0.276159 3.60758e-05 Force max component initial, final = 0.260894 2.17171e-05 Final line search alpha, max atom move = 1 2.17171e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31888 | 0.31888 | 0.31888 | 0.0 | 82.08 Neigh | 0.018156 | 0.018156 | 0.018156 | 0.0 | 4.67 Comm | 0.012819 | 0.012819 | 0.012819 | 0.0 | 3.30 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.13 Other | | 0.03802 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110906 -389.28415 -389.28415 107.41142 73.112432 29.274776 219.84706 -389.28415 0 1111000 -389.28463 -389.28463 1.877633 1.4500248 2.1927196 1.9901544 -389.28463 0 1111100 -389.28463 -389.28463 0.058550035 -0.13569666 0.041855888 0.26949088 -389.28463 0 1111200 -389.28463 -389.28463 -0.00037487244 0.00086360624 -0.0005503294 -0.0014378942 -389.28463 0 1111300 -389.28463 -389.28463 -1.9951877e-05 0.00025069901 5.3164405e-06 -0.00031587109 -389.28463 0 1111400 -389.28463 -389.28463 4.6057395e-06 3.6489909e-05 -4.6459115e-05 2.3786425e-05 -389.28463 0 1111500 -389.28463 -389.28463 3.4888425e-08 4.1390867e-08 3.017275e-08 3.3101658e-08 -389.28463 0 1111568 -389.28463 -389.28463 3.9987356e-09 4.2814086e-09 4.1467426e-09 3.5680556e-09 -389.28463 0 Loop time of 0.47404 on 1 procs for 662 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284154065 -389.28463184 -389.28463184 Force two-norm initial, final = 0.28644 9.94971e-12 Force max component initial, final = 0.261129 5.08573e-12 Final line search alpha, max atom move = 1 5.08573e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39197 | 0.39197 | 0.39197 | 0.0 | 82.69 Neigh | 0.02016 | 0.02016 | 0.02016 | 0.0 | 4.25 Comm | 0.015277 | 0.015277 | 0.015277 | 0.0 | 3.22 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.12 Other | | 0.04597 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111568 -389.26368 -389.26368 87.712155 88.520081 8.3937432 166.22264 -389.26368 0 1111600 -389.26388 -389.26388 -2.3754438 0.69609585 2.373144 -10.195571 -389.26388 0 1111700 -389.26391 -389.26391 1.1801368 0.36592043 1.6446908 1.5297991 -389.26391 0 1111800 -389.26391 -389.26391 0.62593152 1.1785013 0.1660755 0.53321779 -389.26391 0 1111900 -389.26391 -389.26391 0.62637705 0.66357828 0.33682643 0.87872642 -389.26391 0 1112000 -389.26392 -389.26392 0.10415878 0.090600979 0.13433716 0.087538193 -389.26392 0 1112100 -389.26392 -389.26392 -0.0026072226 0.0059140219 -0.015113167 0.0013774772 -389.26392 0 1112181 -389.26392 -389.26392 0.00029561101 -0.0093566725 0.0084485567 0.0017949489 -389.26392 0 Loop time of 0.45441 on 1 procs for 613 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 = -389.263679022 -389.263915661 -389.263915661 Force two-norm initial, final = 0.228722 1.55013e-05 Force max component initial, final = 0.197464 1.11155e-05 Final line search alpha, max atom move = 1 1.11155e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36994 | 0.36994 | 0.36994 | 0.0 | 81.41 Neigh | 0.024228 | 0.024228 | 0.024228 | 0.0 | 5.33 Comm | 0.015183 | 0.015183 | 0.015183 | 0.0 | 3.34 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.12 Other | | 0.04439 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 69 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112181 -389.25197 -389.25197 62.635888 62.227354 0.84278927 124.83752 -389.25197 0 1112200 -389.25204 -389.25204 -2.2647641 -3.0167597 0.70524523 -4.4827778 -389.25204 0 1112300 -389.25206 -389.25206 1.7124746 2.5056142 -0.50479561 3.136605 -389.25206 0 1112400 -389.25206 -389.25206 -0.09821196 -0.23158844 -0.18236821 0.11932078 -389.25206 0 1112500 -389.25206 -389.25206 -0.0061269901 -0.26407419 0.077277813 0.16841541 -389.25206 0 1112600 -389.25206 -389.25206 0.0045601652 0.0058507983 0.0016016026 0.0062280946 -389.25206 0 1112663 -389.25206 -389.25206 -0.00097676418 0.00016892346 -0.00077579274 -0.0023234233 -389.25206 0 Loop time of 0.335351 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 = energy tolerance Energy initial, next-to-last, final = -389.251967903 -389.252063632 -389.252063632 Force two-norm initial, final = 0.167383 4.91022e-06 Force max component initial, final = 0.148318 2.76037e-06 Final line search alpha, max atom move = 1 2.76037e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.281 | 0.281 | 0.281 | 0.0 | 83.79 Neigh | 0.009146 | 0.009146 | 0.009146 | 0.0 | 2.73 Comm | 0.011166 | 0.011166 | 0.011166 | 0.0 | 3.33 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.13 Other | | 0.03351 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112663 -389.24471 -389.24471 -11.522394 -90.022945 -21.985588 77.441352 -389.24471 0 1112700 -389.24475 -389.24475 -13.320382 -10.769538 -20.502954 -8.6886524 -389.24475 0 1112800 -389.24475 -389.24475 -0.17770915 -0.084596963 -0.36419288 -0.084337597 -389.24475 0 1112900 -389.24475 -389.24475 0.038261275 0.12395334 0.12254102 -0.13171054 -389.24475 0 1113000 -389.24475 -389.24475 -0.0037006146 -0.012203109 -0.028786333 0.029887598 -389.24475 0 1113100 -389.24475 -389.24475 -0.00034685884 -7.0246685e-05 -2.5702836e-05 -0.00094462699 -389.24475 0 1113200 -389.24475 -389.24475 -7.7711337e-05 -3.6211624e-05 -8.479081e-05 -0.00011213158 -389.24475 0 1113300 -389.24475 -389.24475 -5.008624e-10 -8.5954681e-09 -1.2639264e-09 8.3568073e-09 -389.24475 0 1113376 -389.24475 -389.24475 8.4623545e-10 1.1672083e-09 -2.8183548e-09 4.1898529e-09 -389.24475 0 Loop time of 0.486489 on 1 procs for 713 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244706043 -389.244748051 -389.244748051 Force two-norm initial, final = 0.144152 7.59975e-12 Force max component initial, final = 0.106964 4.97767e-12 Final line search alpha, max atom move = 1 4.97767e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41065 | 0.41065 | 0.41065 | 0.0 | 84.41 Neigh | 0.010862 | 0.010862 | 0.010862 | 0.0 | 2.23 Comm | 0.015681 | 0.015681 | 0.015681 | 0.0 | 3.22 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.13 Other | | 0.04853 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113376 -389.24688 -389.24688 -7.957573 -69.416743 -19.061844 64.605868 -389.24688 0 1113400 -389.24695 -389.24695 3.4436638 11.46886 -0.7994159 -0.33845281 -389.24695 0 1113500 -389.24695 -389.24695 0.15148088 0.15844231 0.15248427 0.14351607 -389.24695 0 1113600 -389.24695 -389.24695 -0.0020921501 0.0059241113 0.0069672777 -0.019167839 -389.24695 0 1113700 -389.24695 -389.24695 -0.00098514537 -0.00082041956 -0.0011674195 -0.00096759708 -389.24695 0 1113800 -389.24695 -389.24695 -7.8486954e-05 -7.880734e-05 -8.0639682e-05 -7.6013841e-05 -389.24695 0 1113900 -389.24695 -389.24695 -1.5665116e-09 -1.143766e-08 -2.9265401e-09 9.6646649e-09 -389.24695 0 1113926 -389.24695 -389.24695 -3.4213514e-09 -5.7967771e-09 -3.3255256e-09 -1.1417515e-09 -389.24695 0 Loop time of 0.385065 on 1 procs for 550 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 = -389.246883469 -389.246951812 -389.246951812 Force two-norm initial, final = 0.118764 1.00345e-11 Force max component initial, final = 0.0824795 6.88829e-12 Final line search alpha, max atom move = 1 6.88829e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32522 | 0.32522 | 0.32522 | 0.0 | 84.46 Neigh | 0.0076835 | 0.0076835 | 0.0076835 | 0.0 | 2.00 Comm | 0.013256 | 0.013256 | 0.013256 | 0.0 | 3.44 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.14 Other | | 0.03826 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113926 -389.25873 -389.25873 -22.352837 -73.321793 -33.279724 39.543005 -389.25873 0 1114000 -389.25887 -389.25887 0.87760115 1.1265504 0.83953481 0.66671819 -389.25887 0 1114100 -389.25887 -389.25887 0.0137228 0.0065434754 -0.019932119 0.054557043 -389.25887 0 1114200 -389.25887 -389.25887 0.026256063 0.1133837 -0.0041832823 -0.030432231 -389.25887 0 1114300 -389.25887 -389.25887 0.070037651 0.10748695 0.11462529 -0.01199928 -389.25887 0 1114400 -389.25887 -389.25887 0.0010327389 -0.0096423402 0.005106565 0.0076339917 -389.25887 0 1114500 -389.25887 -389.25887 5.4600521e-05 0.0001305671 0.00014889607 -0.00011566161 -389.25887 0 1114600 -389.25887 -389.25887 1.9234859e-05 1.7856028e-05 2.4492101e-05 1.5356448e-05 -389.25887 0 1114700 -389.25887 -389.25887 7.1556605e-08 9.8069363e-08 -1.8784271e-07 3.0444316e-07 -389.25887 0 1114800 -389.25887 -389.25887 2.7893466e-10 -6.5106732e-09 6.1259569e-09 1.2215203e-09 -389.25887 0 1114814 -389.25887 -389.25887 1.366991e-08 2.5956995e-08 3.0727594e-08 -1.5674858e-08 -389.25887 0 Loop time of 0.600395 on 1 procs for 888 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 = -389.25873166 -389.258873876 -389.258873876 Force two-norm initial, final = 0.117344 5.15089e-11 Force max component initial, final = 0.0871192 3.65093e-11 Final line search alpha, max atom move = 1 3.65093e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51686 | 0.51686 | 0.51686 | 0.0 | 86.09 Neigh | 0.0043375 | 0.0043375 | 0.0043375 | 0.0 | 0.72 Comm | 0.018528 | 0.018528 | 0.018528 | 0.0 | 3.09 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.13 Other | | 0.05974 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114814 -389.28216 -389.28216 24.15814 33.037583 -24.844218 64.281053 -389.28216 0 1114900 -389.28232 -389.28232 -1.3856313 -1.8055044 -0.35373427 -1.9976551 -389.28232 0 1115000 -389.28232 -389.28232 0.0015861987 0.0058829883 0.0064101077 -0.0075344999 -389.28232 0 1115100 -389.28232 -389.28232 2.0426804e-05 0.00017267997 0.00076341446 -0.00087481402 -389.28232 0 1115200 -389.28232 -389.28232 3.8870526e-05 6.8297036e-05 7.9901357e-05 -3.1586816e-05 -389.28232 0 1115300 -389.28232 -389.28232 -4.4377075e-09 1.9876127e-07 -2.068598e-07 -5.2145969e-09 -389.28232 0 1115390 -389.28232 -389.28232 -3.3448105e-09 -3.393813e-09 -3.235397e-09 -3.4052213e-09 -389.28232 0 Loop time of 0.393436 on 1 procs for 576 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 = -389.28216232 -389.282319467 -389.282319467 Force two-norm initial, final = 0.104212 7.25592e-12 Force max component initial, final = 0.0763754 4.0457e-12 Final line search alpha, max atom move = 1 4.0457e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33684 | 0.33684 | 0.33684 | 0.0 | 85.62 Neigh | 0.0035377 | 0.0035377 | 0.0035377 | 0.0 | 0.90 Comm | 0.012345 | 0.012345 | 0.012345 | 0.0 | 3.14 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.13 Other | | 0.04009 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1115390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115390 -389.31414 -389.31414 81.726151 139.52759 -8.3171291 113.96799 -389.31414 0 1115400 -389.31429 -389.31429 11.472936 15.143541 3.701917 15.57335 -389.31429 0 1115500 -389.31432 -389.31432 -3.5193816 -2.3015294 -2.6379019 -5.6187134 -389.31432 0 1115600 -389.31432 -389.31432 -1.6083297 -0.52829736 -1.8425417 -2.4541501 -389.31432 0 1115700 -389.31432 -389.31432 -1.5681553 -1.380323 -2.9001271 -0.42401587 -389.31432 0 1115800 -389.31433 -389.31433 -0.90408472 0.42451351 -1.6807516 -1.4560161 -389.31433 0 1115900 -389.31433 -389.31433 -0.64002405 -0.53220559 -0.11352633 -1.2743402 -389.31433 0 1116000 -389.31433 -389.31433 -0.3199691 -0.43344854 -0.24836834 -0.27809041 -389.31433 0 1116100 -389.31433 -389.31433 0.54223126 0.49318352 0.58115027 0.55235998 -389.31433 0 1116200 -389.31433 -389.31433 0.00048853826 0.00045495697 0.00054053437 0.00047012344 -389.31433 0 1116300 -389.31433 -389.31433 -1.5137374e-06 -1.0357668e-06 -8.7537051e-07 -2.6300748e-06 -389.31433 0 1116400 -389.31433 -389.31433 -1.1137586e-07 -9.2667396e-08 -1.8506122e-07 -5.6398963e-08 -389.31433 0 1116500 -389.31433 -389.31433 -4.2249685e-09 -1.25609e-08 5.4672608e-09 -5.5812662e-09 -389.31433 0 1116600 -389.31433 -389.31433 -3.0258087e-10 -1.1331725e-09 6.4236356e-10 -4.169337e-10 -389.31433 0 1116618 -389.31433 -389.31433 2.8397587e-09 1.0653642e-09 6.0509283e-09 1.4029835e-09 -389.31433 0 Loop time of 0.854571 on 1 procs for 1228 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314142411 -389.314327267 -389.314327267 Force two-norm initial, final = 0.219779 7.52527e-12 Force max component initial, final = 0.165785 7.19115e-12 Final line search alpha, max atom move = 1 7.19115e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73332 | 0.73332 | 0.73332 | 0.0 | 85.81 Neigh | 0.0064776 | 0.0064776 | 0.0064776 | 0.0 | 0.76 Comm | 0.026634 | 0.026634 | 0.026634 | 0.0 | 3.12 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.03 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.17 Other | | 0.08645 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116618 -389.35044 -389.35044 94.872153 142.54595 -0.50714883 142.57765 -389.35044 0 1116700 -389.35068 -389.35068 -1.7288558 -1.66507 -4.7487106 1.2272133 -389.35068 0 1116800 -389.35068 -389.35068 0.1755209 -0.057044145 0.1133206 0.47028625 -389.35068 0 1116900 -389.35068 -389.35068 0.19906524 0.18254869 -0.06889911 0.48354614 -389.35068 0 1117000 -389.35068 -389.35068 -0.039964932 -0.041063245 -0.034664836 -0.044166717 -389.35068 0 1117100 -389.35068 -389.35068 0.014808696 0.0047143484 0.0052055744 0.034506164 -389.35068 0 1117200 -389.35068 -389.35068 7.814398e-05 2.0988272e-05 -0.000111424 0.00032486767 -389.35068 0 1117300 -389.35068 -389.35068 -0.00020523785 -0.00042403755 -0.0010436413 0.00085196527 -389.35068 0 1117400 -389.35068 -389.35068 7.3298121e-07 1.1147487e-05 -1.0699217e-05 1.7506738e-06 -389.35068 0 1117500 -389.35068 -389.35068 1.1782397e-09 6.4031796e-09 8.103396e-09 -1.0971856e-08 -389.35068 0 1117504 -389.35068 -389.35068 3.2560283e-09 2.7532312e-09 6.3704955e-09 6.4435823e-10 -389.35068 0 Loop time of 0.613787 on 1 procs for 886 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350440515 -389.350682931 -389.350682931 Force two-norm initial, final = 0.245835 9.47877e-12 Force max component initial, final = 0.169428 7.57184e-12 Final line search alpha, max atom move = 1 7.57184e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52193 | 0.52193 | 0.52193 | 0.0 | 85.03 Neigh | 0.009727 | 0.009727 | 0.009727 | 0.0 | 1.58 Comm | 0.019703 | 0.019703 | 0.019703 | 0.0 | 3.21 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.13 Other | | 0.06143 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117504 -389.38555 -389.38555 -79.195293 -2.6330401 -32.486834 -202.46601 -389.38555 0 1117600 -389.3863 -389.3863 -0.85722597 -1.6804209 -0.33706196 -0.55419504 -389.3863 0 1117700 -389.3863 -389.3863 -0.22536212 -0.18530562 -0.21672093 -0.27405979 -389.3863 0 1117794 -389.3863 -389.3863 0.034519957 0.026069035 -0.0047265813 0.082217417 -389.3863 0 Loop time of 0.238438 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 = -389.385552707 -389.386302338 -389.386302338 Force two-norm initial, final = 0.255656 0.000107804 Force max component initial, final = 0.240624 9.77242e-05 Final line search alpha, max atom move = 1 9.77242e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18813 | 0.18813 | 0.18813 | 0.0 | 78.90 Neigh | 0.018263 | 0.018263 | 0.018263 | 0.0 | 7.66 Comm | 0.0082304 | 0.0082304 | 0.0082304 | 0.0 | 3.45 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.13 Other | | 0.02345 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117794 -389.41735 -389.41735 -105.91543 -42.013731 -32.052527 -243.68004 -389.41735 0 1117800 -389.41779 -389.41779 67.410092 31.422268 19.09883 151.70918 -389.41779 0 1117900 -389.41816 -389.41816 4.8797487 4.2380296 4.2933612 6.1078553 -389.41816 0 1118000 -389.41817 -389.41817 -0.37178989 -0.43427665 0.059627678 -0.74072069 -389.41817 0 1118100 -389.41817 -389.41817 -0.15114613 -0.19264007 -0.074358853 -0.18643947 -389.41817 0 1118200 -389.41817 -389.41817 -0.0064752755 -0.013494747 -0.079819766 0.073888687 -389.41817 0 1118269 -389.41817 -389.41817 -0.003229175 -0.0019067448 -0.0033624803 -0.0044182999 -389.41817 0 Loop time of 0.346066 on 1 procs for 475 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 = -389.417349456 -389.418168295 -389.418168295 Force two-norm initial, final = 0.305077 1.70061e-05 Force max component initial, final = 0.289556 5.25075e-06 Final line search alpha, max atom move = 1 5.25075e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27701 | 0.27701 | 0.27701 | 0.0 | 80.04 Neigh | 0.023833 | 0.023833 | 0.023833 | 0.0 | 6.89 Comm | 0.011822 | 0.011822 | 0.011822 | 0.0 | 3.42 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.12 Other | | 0.03291 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 123.966 Neighbor list builds = 73 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118269 -389.43855 -389.43855 -42.58789 -22.809642 -26.367311 -78.586716 -389.43855 0 1118300 -389.43871 -389.43871 5.0712909 2.8237216 5.6049512 6.7852 -389.43871 0 1118400 -389.43872 -389.43872 1.644314 3.0564878 -0.75212406 2.6285783 -389.43872 0 1118500 -389.43872 -389.43872 0.7907613 0.31541953 0.36625845 1.6906059 -389.43872 0 1118600 -389.43873 -389.43873 1.1288389 -0.0150581 0.89374039 2.5078345 -389.43873 0 1118700 -389.43873 -389.43873 0.57154802 0.99154284 0.70609945 0.017001763 -389.43873 0 1118800 -389.43873 -389.43873 0.11238292 0.40114614 -0.059442759 -0.0045546187 -389.43873 0 1118900 -389.43873 -389.43873 0.021330193 0.028089158 0.019733549 0.01616787 -389.43873 0 1119000 -389.43873 -389.43873 0.0050047186 0.0062588172 0.0045490298 0.0042063088 -389.43873 0 1119100 -389.43873 -389.43873 2.8375414e-05 -8.2719726e-05 8.1032359e-05 8.6813608e-05 -389.43873 0 1119200 -389.43873 -389.43873 -6.4853357e-06 -9.6892642e-06 -8.398105e-06 -1.3686381e-06 -389.43873 0 1119280 -389.43873 -389.43873 4.1607006e-07 4.2959014e-07 5.0916879e-07 3.0945125e-07 -389.43873 0 Loop time of 0.690599 on 1 procs for 1011 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 = -389.438553222 -389.438726582 -389.438726582 Force two-norm initial, final = 0.109644 8.75128e-10 Force max component initial, final = 0.0933627 6.0485e-10 Final line search alpha, max atom move = 1 6.0485e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58702 | 0.58702 | 0.58702 | 0.0 | 85.00 Neigh | 0.0094004 | 0.0094004 | 0.0094004 | 0.0 | 1.36 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 3.23 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.13 Other | | 0.07072 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119280 -389.44237 -389.44237 -49.291523 -42.942747 -44.637887 -60.293934 -389.44237 0 1119300 -389.44242 -389.44242 -2.0613748 -6.0635243 -5.0340927 4.9134926 -389.44242 0 1119400 -389.44244 -389.44244 -0.04452025 -0.047222433 -0.036653078 -0.049685238 -389.44244 0 1119500 -389.44244 -389.44244 0.0081583862 0.0071420926 0.0076932204 0.0096398457 -389.44244 0 1119600 -389.44244 -389.44244 -2.2156422e-06 7.2954569e-05 -7.8714543e-05 -8.8695236e-07 -389.44244 0 1119700 -389.44244 -389.44244 -3.2926667e-07 -2.2577813e-05 5.6959232e-06 1.589409e-05 -389.44244 0 1119800 -389.44244 -389.44244 -3.0596854e-09 -5.5092097e-09 -1.8093684e-09 -1.8604783e-09 -389.44244 0 1119884 -389.44244 -389.44244 4.1545562e-09 -8.2317416e-09 2.4081713e-08 -3.3863033e-09 -389.44244 0 Loop time of 0.393574 on 1 procs for 604 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442368795 -389.442439609 -389.442439609 Force two-norm initial, final = 0.104422 3.57854e-11 Force max component initial, final = 0.0716245 2.86046e-11 Final line search alpha, max atom move = 1 2.86046e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32888 | 0.32888 | 0.32888 | 0.0 | 83.56 Neigh | 0.013186 | 0.013186 | 0.013186 | 0.0 | 3.35 Comm | 0.012922 | 0.012922 | 0.012922 | 0.0 | 3.28 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.12 Other | | 0.03801 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119884 -389.42551 -389.42551 -118.86431 -127.62364 -50.182868 -178.78644 -389.42551 0 1119900 -389.42563 -389.42563 -34.821688 -53.503403 -56.033792 5.0721301 -389.42563 0 1120000 -389.42568 -389.42568 -0.76457744 -0.68148893 -0.59428654 -1.0179568 -389.42568 0 1120100 -389.42568 -389.42568 0.38935259 0.31573625 0.44260412 0.40971741 -389.42568 0 1120149 -389.42568 -389.42568 0.00077796662 0.017690336 -0.00090385753 -0.014452578 -389.42568 0 Loop time of 0.19932 on 1 procs for 265 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425512609 -389.425683108 -389.425683108 Force two-norm initial, final = 0.268487 2.84038e-05 Force max component initial, final = 0.212363 2.10101e-05 Final line search alpha, max atom move = 1 2.10101e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15419 | 0.15419 | 0.15419 | 0.0 | 77.36 Neigh | 0.019231 | 0.019231 | 0.019231 | 0.0 | 9.65 Comm | 0.0070426 | 0.0070426 | 0.0070426 | 0.0 | 3.53 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.12 Other | | 0.01857 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120149 -389.37898 -389.37898 3.6951133 -48.615812 -16.889406 76.590557 -389.37898 0 1120200 -389.37966 -389.37966 4.2117381 5.9574407 2.6860389 3.9917346 -389.37966 0 1120300 -389.37966 -389.37966 -0.58477605 -0.42298075 -0.77697648 -0.55437093 -389.37966 0 1120400 -389.37966 -389.37966 0.1659262 0.32781568 0.17169384 -0.0017309337 -389.37966 0 1120500 -389.37966 -389.37966 0.026932016 0.01893629 0.021610354 0.040249403 -389.37966 0 1120600 -389.37966 -389.37966 -0.00074870653 0.0019591617 0.002228427 -0.0064337083 -389.37966 0 1120700 -389.37966 -389.37966 -2.1284004e-07 -1.5303426e-06 1.1103595e-06 -2.1853696e-07 -389.37966 0 1120800 -389.37966 -389.37966 4.1253167e-09 -5.1249386e-08 -4.2559016e-08 1.0618435e-07 -389.37966 0 1120900 -389.37966 -389.37966 -2.9763119e-09 3.8647937e-09 -1.9303367e-08 6.5096376e-09 -389.37966 0 1121000 -389.37966 -389.37966 1.7841089e-08 9.4384776e-09 8.5845145e-09 3.5500276e-08 -389.37966 0 1121062 -389.37966 -389.37966 -1.0245592e-09 -9.8062989e-10 -1.2070316e-09 -8.8601614e-10 -389.37966 0 Loop time of 0.581633 on 1 procs for 913 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 = -389.37897666 -389.379658286 -389.379658286 Force two-norm initial, final = 0.153154 2.8274e-12 Force max component initial, final = 0.0909593 1.43344e-12 Final line search alpha, max atom move = 1 1.43344e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4985 | 0.4985 | 0.4985 | 0.0 | 85.71 Neigh | 0.0065479 | 0.0065479 | 0.0065479 | 0.0 | 1.13 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 3.13 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.13 Other | | 0.05746 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121062 -389.30253 -389.30253 171.00811 82.788982 34.246556 395.98879 -389.30253 0 1121100 -389.30546 -389.30546 42.822417 50.777749 68.857903 8.8315978 -389.30546 0 1121200 -389.30556 -389.30556 -0.30568174 -0.404236 -0.92755328 0.41474407 -389.30556 0 1121300 -389.30556 -389.30556 -0.68902647 -0.18613839 -0.7260711 -1.1548699 -389.30556 0 1121400 -389.30556 -389.30556 -0.50247868 -0.72786361 -0.79711678 0.017544355 -389.30556 0 1121500 -389.30556 -389.30556 0.029841172 -0.15650739 0.040549108 0.20548179 -389.30556 0 1121600 -389.30556 -389.30556 0.046258401 0.040950734 0.043868679 0.053955791 -389.30556 0 1121700 -389.30556 -389.30556 0.00074817333 -0.019114218 0.042091098 -0.020732359 -389.30556 0 1121800 -389.30556 -389.30556 0.0068681854 0.0085203743 -0.0060944357 0.018178618 -389.30556 0 1121900 -389.30556 -389.30556 0.00015178501 0.00013403669 0.00027781404 4.3504284e-05 -389.30556 0 1122000 -389.30556 -389.30556 1.6204677e-06 -4.3106336e-06 1.4822959e-07 9.0238069e-06 -389.30556 0 1122100 -389.30556 -389.30556 7.5712038e-09 1.4412594e-07 1.4883779e-10 -1.2156117e-07 -389.30556 0 1122200 -389.30556 -389.30556 4.7305454e-08 -3.864871e-08 9.1141723e-08 8.9423348e-08 -389.30556 0 1122207 -389.30556 -389.30556 -7.2195287e-11 6.5654115e-09 -9.0206452e-09 2.2386478e-09 -389.30556 0 Loop time of 0.734911 on 1 procs for 1145 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 = -389.302528552 -389.305563611 -389.305563611 Force two-norm initial, final = 0.526364 1.5102e-11 Force max component initial, final = 0.470283 1.0715e-11 Final line search alpha, max atom move = 1 1.0715e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61337 | 0.61337 | 0.61337 | 0.0 | 83.46 Neigh | 0.026698 | 0.026698 | 0.026698 | 0.0 | 3.63 Comm | 0.023902 | 0.023902 | 0.023902 | 0.0 | 3.25 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.12 Other | | 0.06984 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 83 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122207 -389.20553 -389.20553 316.86309 205.06632 94.055106 651.46783 -389.20553 0 1122300 -389.21158 -389.21158 -19.32845 -12.923412 -25.078902 -19.983036 -389.21158 0 1122400 -389.21162 -389.21162 -0.47401077 -1.4114804 0.4883274 -0.4988793 -389.21162 0 1122500 -389.21162 -389.21162 -0.65389693 -1.4820359 0.23573628 -0.71539113 -389.21162 0 1122600 -389.21162 -389.21162 -0.020147317 0.046652391 -0.18368244 0.076588093 -389.21162 0 1122700 -389.21162 -389.21162 -0.0013597914 0.021515326 -0.024466115 -0.0011285852 -389.21162 0 1122800 -389.21162 -389.21162 -0.00028813315 -0.00030352183 -0.00029271759 -0.00026816003 -389.21162 0 1122873 -389.21162 -389.21162 0.00021637029 0.00026416179 0.00019770606 0.00018724302 -389.21162 0 Loop time of 0.44249 on 1 procs for 666 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20552993 -389.211622301 -389.211622301 Force two-norm initial, final = 0.869232 4.51287e-07 Force max component initial, final = 0.773873 3.13966e-07 Final line search alpha, max atom move = 1 3.13966e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36632 | 0.36632 | 0.36632 | 0.0 | 82.79 Neigh | 0.018342 | 0.018342 | 0.018342 | 0.0 | 4.15 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 3.28 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.13 Other | | 0.04263 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 62 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122873 -389.09618 -389.09618 312.39001 119.19941 55.425651 762.54498 -389.09618 0 1122900 -389.10336 -389.10336 -12.935417 -6.4870218 -16.540514 -15.778715 -389.10336 0 1123000 -389.10389 -389.10389 -1.0051419 -2.8793399 -0.12577407 -0.010311843 -389.10389 0 1123100 -389.10392 -389.10392 -0.21155249 -1.4195129 -2.2250115 3.0098669 -389.10392 0 1123200 -389.10392 -389.10392 -0.27420652 -0.17286937 -0.55400589 -0.095744287 -389.10392 0 1123300 -389.10392 -389.10392 -0.057909093 0.0049390983 -0.14876951 -0.029896869 -389.10392 0 1123400 -389.10392 -389.10392 -0.0097663285 -0.0093189106 -0.011376836 -0.0086032388 -389.10392 0 1123433 -389.10392 -389.10392 6.1588192e-05 -0.00056488864 0.00029941026 0.00045024295 -389.10392 0 Loop time of 0.384974 on 1 procs for 560 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096184761 -389.103917226 -389.103917226 Force two-norm initial, final = 0.972959 1.62777e-06 Force max component initial, final = 0.906202 6.71797e-07 Final line search alpha, max atom move = 1 6.71797e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30484 | 0.30484 | 0.30484 | 0.0 | 79.19 Neigh | 0.030313 | 0.030313 | 0.030313 | 0.0 | 7.87 Comm | 0.013369 | 0.013369 | 0.013369 | 0.0 | 3.47 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.12 Other | | 0.0359 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 97 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123433 -388.9802 -388.9802 407.25565 207.31822 127.69627 886.75244 -388.9802 0 1123500 -388.99025 -388.99025 31.31906 50.63928 19.64184 23.67606 -388.99025 0 1123600 -388.99061 -388.99061 0.15466633 0.58672775 -0.25654761 0.13381886 -388.99061 0 1123700 -388.99062 -388.99062 0.35677698 1.5224542 0.073974983 -0.52609827 -388.99062 0 1123800 -388.99062 -388.99062 3.6547281 2.877465 5.6682444 2.4184749 -388.99062 0 1123900 -388.99062 -388.99062 0.091610039 -0.0049643937 0.20271732 0.077077192 -388.99062 0 1124000 -388.99062 -388.99062 0.2184803 0.21794197 0.15164555 0.28585338 -388.99062 0 1124100 -388.99062 -388.99062 0.23398291 0.17271762 0.33903426 0.19019684 -388.99062 0 1124200 -388.99062 -388.99062 0.0069027383 0.036679025 0.041070648 -0.057041458 -388.99062 0 1124300 -388.99062 -388.99062 2.7090871e-06 0.00015376234 -0.00014252406 -3.1110215e-06 -388.99062 0 1124366 -388.99062 -388.99062 1.8679971e-06 -2.8630685e-06 -2.2303342e-06 1.0697394e-05 -388.99062 0 Loop time of 0.617106 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.980196807 -388.990619202 -388.990619202 Force two-norm initial, final = 1.14652 1.20514e-07 Force max component initial, final = 1.05431 2.82822e-08 Final line search alpha, max atom move = 1 2.82822e-08 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50502 | 0.50502 | 0.50502 | 0.0 | 81.84 Neigh | 0.03063 | 0.03063 | 0.03063 | 0.0 | 4.96 Comm | 0.021086 | 0.021086 | 0.021086 | 0.0 | 3.42 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.13 Other | | 0.05941 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124366 -388.87269 -388.87269 504.46087 343.14806 218.71155 951.52301 -388.87269 0 1124400 -388.88337 -388.88337 59.909263 24.011493 182.9523 -27.236005 -388.88337 0 1124500 -388.88425 -388.88425 -2.1326551 -13.449311 8.4004887 -1.3491428 -388.88425 0 1124600 -388.88428 -388.88428 -0.7957088 -0.30548512 -1.2762659 -0.80537539 -388.88428 0 1124700 -388.88428 -388.88428 -0.09753852 -0.12296423 -0.079671728 -0.0899796 -388.88428 0 1124800 -388.88428 -388.88428 -0.028401655 -0.027925129 -0.028237392 -0.029042443 -388.88428 0 1124900 -388.88428 -388.88428 -0.0030745411 -0.0019152617 -0.0045621712 -0.0027461904 -388.88428 0 1124944 -388.88428 -388.88428 -0.0098947099 -0.019184245 -0.006951743 -0.0035481418 -388.88428 0 Loop time of 0.400841 on 1 procs for 578 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872689094 -388.884281837 -388.884281837 Force two-norm initial, final = 1.28109 2.56752e-05 Force max component initial, final = 1.13216 2.28457e-05 Final line search alpha, max atom move = 1 2.28457e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32081 | 0.32081 | 0.32081 | 0.0 | 80.04 Neigh | 0.027362 | 0.027362 | 0.027362 | 0.0 | 6.83 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 3.46 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.11 Other | | 0.03823 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124944 -388.78242 -388.78242 453.5057 343.62402 181.28278 835.6103 -388.78242 0 1125000 -388.79267 -388.79267 -24.377551 95.576181 -79.001878 -89.706956 -388.79267 0 1125100 -388.79298 -388.79298 -1.3122427 -1.0783208 -10.533148 7.674741 -388.79298 0 1125200 -388.79301 -388.79301 0.49640943 0.35354242 0.11801989 1.017666 -388.79301 0 1125300 -388.79301 -388.79301 3.7263623 3.4131847 4.0806343 3.6852678 -388.79301 0 1125400 -388.79301 -388.79301 -0.45887994 -0.44583307 -0.55343201 -0.37737473 -388.79301 0 1125500 -388.79301 -388.79301 -0.0094765399 0.0043100875 0.023379155 -0.056118862 -388.79301 0 1125600 -388.79301 -388.79301 0.00041904324 0.021628212 -0.053068524 0.032697441 -388.79301 0 1125700 -388.79301 -388.79301 0.065432461 0.071723126 0.065632204 0.058942054 -388.79301 0 1125787 -388.79301 -388.79301 0.0027631233 0.0031530448 0.0026966146 0.0024397105 -388.79301 0 Loop time of 0.575409 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.782421866 -388.793006107 -388.793006107 Force two-norm initial, final = 1.14223 5.76235e-06 Force max component initial, final = 0.995094 3.75785e-06 Final line search alpha, max atom move = 1 3.75785e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45723 | 0.45723 | 0.45723 | 0.0 | 79.46 Neigh | 0.044102 | 0.044102 | 0.044102 | 0.0 | 7.66 Comm | 0.019873 | 0.019873 | 0.019873 | 0.0 | 3.45 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.12 Other | | 0.05336 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125787 -388.81979 -388.81979 -89.726954 12.809955 -127.75241 -154.2384 -388.81979 0 1125800 -388.82036 -388.82036 14.762319 15.14753 15.073518 14.065909 -388.82036 0 1125900 -388.8205 -388.8205 0.3091785 -3.2970339 8.2831947 -4.0586253 -388.8205 0 1126000 -388.82051 -388.82051 0.51465771 0.50960252 0.81971435 0.21465625 -388.82051 0 1126100 -388.82051 -388.82051 0.022803265 0.06141226 -0.0098151278 0.016812662 -388.82051 0 1126200 -388.82051 -388.82051 -0.03107157 0.12999507 -0.074374246 -0.14883553 -388.82051 0 1126300 -388.82051 -388.82051 -0.0091847898 -0.0097705752 -0.0088119351 -0.0089718592 -388.82051 0 1126400 -388.82051 -388.82051 2.8038549e-06 1.5847062e-05 4.1905932e-06 -1.1626091e-05 -388.82051 0 1126500 -388.82051 -388.82051 1.8449978e-08 1.2938886e-08 2.7408081e-08 1.5002968e-08 -388.82051 0 1126600 -388.82051 -388.82051 -2.9745287e-08 -6.5777902e-08 -6.1898842e-08 3.8440883e-08 -388.82051 0 1126626 -388.82051 -388.82051 1.4542738e-09 1.0272065e-09 1.7071281e-09 1.6284869e-09 -388.82051 0 Loop time of 0.555267 on 1 procs for 839 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 = -388.819788298 -388.820507123 -388.820507123 Force two-norm initial, final = 0.251193 7.64173e-12 Force max component initial, final = 0.183831 2.0345e-12 Final line search alpha, max atom move = 1 2.0345e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46458 | 0.46458 | 0.46458 | 0.0 | 83.67 Neigh | 0.016804 | 0.016804 | 0.016804 | 0.0 | 3.03 Comm | 0.018021 | 0.018021 | 0.018021 | 0.0 | 3.25 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.13 Other | | 0.055 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126626 -388.73364 -388.73364 359.69209 273.56464 117.6344 687.87724 -388.73364 0 1126700 -388.74204 -388.74204 5.0562317 8.8544343 7.7543832 -1.4401224 -388.74204 0 1126800 -388.74227 -388.74227 -4.3401946 -7.7048448 -2.2035935 -3.1121456 -388.74227 0 1126900 -388.74227 -388.74227 -1.1357152 -0.045857394 -1.1376818 -2.2236063 -388.74227 0 1127000 -388.74228 -388.74228 3.0507042 6.4121933 0.95341501 1.7865042 -388.74228 0 1127100 -388.74228 -388.74228 0.45978497 0.26584954 -0.086170309 1.1996757 -388.74228 0 1127200 -388.74228 -388.74228 0.20333959 0.13007854 -0.037261622 0.51720186 -388.74228 0 1127300 -388.74228 -388.74228 0.23232676 0.2862508 -0.048710006 0.45943947 -388.74228 0 1127400 -388.74228 -388.74228 -0.0029875198 -0.0087671145 0.00095170354 -0.0011471484 -388.74228 0 1127500 -388.74228 -388.74228 -6.3242483e-05 -6.7415641e-05 -6.1933432e-05 -6.0378377e-05 -388.74228 0 1127600 -388.74228 -388.74228 -6.0777449e-07 -6.7870804e-07 -5.291982e-07 -6.1541724e-07 -388.74228 0 1127700 -388.74228 -388.74228 6.5654259e-10 7.6948812e-08 -4.2630016e-08 -3.2349168e-08 -388.74228 0 1127770 -388.74228 -388.74228 -2.2997301e-08 -4.0780254e-08 -3.7754554e-10 -2.7834104e-08 -388.74228 0 Loop time of 0.806961 on 1 procs for 1144 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 = -388.733640034 -388.742277627 -388.742277627 Force two-norm initial, final = 0.931162 6.08477e-11 Force max component initial, final = 0.819683 4.86314e-11 Final line search alpha, max atom move = 1 4.86314e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65357 | 0.65357 | 0.65357 | 0.0 | 80.99 Neigh | 0.046788 | 0.046788 | 0.046788 | 0.0 | 5.80 Comm | 0.027387 | 0.027387 | 0.027387 | 0.0 | 3.39 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.12 Other | | 0.07802 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 132 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127770 -388.67326 -388.67326 296.8673 254.48574 79.817647 556.29852 -388.67326 0 1127800 -388.68064 -388.68064 -21.242638 -17.927405 -5.4183409 -40.382169 -388.68064 0 1127900 -388.6818 -388.6818 -0.50084695 3.377623 9.0783623 -13.958526 -388.6818 0 1128000 -388.6819 -388.6819 -0.010392213 0.088531265 -0.056305187 -0.063402716 -388.6819 0 1128100 -388.6819 -388.6819 0.36279947 0.091895805 1.3618253 -0.36532264 -388.6819 0 1128200 -388.6819 -388.6819 0.034119262 0.064753463 0.41789702 -0.3802927 -388.6819 0 1128300 -388.6819 -388.6819 -0.015981618 -0.041535584 -0.05558058 0.04917131 -388.6819 0 1128400 -388.6819 -388.6819 -0.076296583 -0.10029897 -0.074469076 -0.054121706 -388.6819 0 1128500 -388.6819 -388.6819 -0.0069772612 -0.028230353 0.0015163052 0.0057822644 -388.6819 0 1128600 -388.6819 -388.6819 -0.0040374713 -0.0050215582 -0.0020704917 -0.0050203641 -388.6819 0 1128678 -388.6819 -388.6819 -0.0027068296 0.00040340801 -0.0059588693 -0.0025650277 -388.6819 0 Loop time of 0.647227 on 1 procs for 908 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 = -388.673258182 -388.681901078 -388.681901078 Force two-norm initial, final = 0.767624 7.95434e-06 Force max component initial, final = 0.663427 7.11479e-06 Final line search alpha, max atom move = 1 7.11479e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52114 | 0.52114 | 0.52114 | 0.0 | 80.52 Neigh | 0.039996 | 0.039996 | 0.039996 | 0.0 | 6.18 Comm | 0.021989 | 0.021989 | 0.021989 | 0.0 | 3.40 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.13 Other | | 0.06313 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128678 -388.63433 -388.63433 179.21203 212.43431 -2.7804553 327.98225 -388.63433 0 1128700 -388.63846 -388.63846 -11.175079 -6.5269503 -32.105372 5.1070852 -388.63846 0 1128800 -388.63985 -388.63985 1.7614629 9.3646938 -4.4017072 0.32140211 -388.63985 0 1128900 -388.63986 -388.63986 0.33979592 0.9229571 0.52549572 -0.42906504 -388.63986 0 1129000 -388.63986 -388.63986 0.43600472 0.36347327 0.57685891 0.36768198 -388.63986 0 1129100 -388.63986 -388.63986 -0.0017202333 0.0069809831 0.0010104516 -0.013152135 -388.63986 0 1129200 -388.63986 -388.63986 0.035096816 0.024843779 0.10085692 -0.020410248 -388.63986 0 1129207 -388.63986 -388.63986 -0.016886639 0.0032092071 0.020603342 -0.074472466 -388.63986 0 Loop time of 0.378031 on 1 procs for 529 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 = -388.634331661 -388.639859402 -388.639859402 Force two-norm initial, final = 0.491498 9.69251e-05 Force max component initial, final = 0.391531 8.88928e-05 Final line search alpha, max atom move = 1 8.88928e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30142 | 0.30142 | 0.30142 | 0.0 | 79.74 Neigh | 0.027106 | 0.027106 | 0.027106 | 0.0 | 7.17 Comm | 0.012939 | 0.012939 | 0.012939 | 0.0 | 3.42 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.13 Other | | 0.03599 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129207 -388.60976 -388.60976 218.58228 297.12415 -40.840311 399.46299 -388.60976 0 1129300 -388.61421 -388.61421 8.4909381 20.969486 19.008734 -14.505405 -388.61421 0 1129400 -388.61443 -388.61443 0.88620768 0.021262381 4.944679 -2.3073183 -388.61443 0 1129500 -388.61443 -388.61443 0.47865012 0.28999157 1.1935344 -0.047575572 -388.61443 0 1129600 -388.61443 -388.61443 0.17702919 0.26738722 0.20059285 0.063107497 -388.61443 0 1129700 -388.61443 -388.61443 0.20806855 0.30990098 0.10919338 0.20511128 -388.61443 0 1129800 -388.61443 -388.61443 0.0040965381 0.00081214132 0.0050822509 0.0063952219 -388.61443 0 1129900 -388.61443 -388.61443 0.0038462528 -0.0062168425 0.0057039021 0.012051699 -388.61443 0 1130000 -388.61443 -388.61443 2.264022e-05 2.0235951e-06 -2.9665613e-05 9.556268e-05 -388.61443 0 1130100 -388.61443 -388.61443 4.9718587e-07 4.8901757e-07 5.4370089e-07 4.5883915e-07 -388.61443 0 1130200 -388.61443 -388.61443 5.5212751e-09 1.3573822e-08 -1.3642648e-08 1.6632651e-08 -388.61443 0 1130300 -388.61443 -388.61443 1.0926835e-08 1.5968428e-08 4.6608749e-09 1.2151201e-08 -388.61443 0 1130390 -388.61443 -388.61443 5.6725633e-09 7.7141403e-09 7.197852e-09 2.1056975e-09 -388.61443 0 Loop time of 0.817859 on 1 procs for 1183 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609764352 -388.614434573 -388.614434573 Force two-norm initial, final = 0.611346 1.29576e-11 Force max component initial, final = 0.477215 9.22048e-12 Final line search alpha, max atom move = 1 9.22048e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67203 | 0.67203 | 0.67203 | 0.0 | 82.17 Neigh | 0.036188 | 0.036188 | 0.036188 | 0.0 | 4.42 Comm | 0.027348 | 0.027348 | 0.027348 | 0.0 | 3.34 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.13 Other | | 0.08101 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130390 -388.60393 -388.60393 209.67714 302.21465 -29.944899 356.76166 -388.60393 0 1130400 -388.60566 -388.60566 -350.91056 -402.90503 -218.06704 -431.75962 -388.60566 0 1130500 -388.6088 -388.6088 46.775428 50.948078 62.786852 26.591353 -388.6088 0 1130600 -388.61008 -388.61008 -80.203294 -21.740516 -191.89838 -26.970988 -388.61008 0 1130700 -388.61061 -388.61061 -4.336427 -4.5595873 -7.3718308 -1.0778629 -388.61061 0 1130800 -388.61062 -388.61062 -2.1552292 -0.67470908 0.18221463 -5.9731931 -388.61062 0 1130900 -388.61062 -388.61062 -0.46537501 -1.0532557 0.38848106 -0.73135043 -388.61062 0 1131000 -388.61063 -388.61063 -0.32821147 -0.77134139 -0.38608692 0.1727939 -388.61063 0 1131100 -388.61063 -388.61063 -0.10434659 -0.043987097 0.20526965 -0.47432233 -388.61063 0 1131200 -388.61063 -388.61063 -0.70844282 -1.3936704 -0.44441659 -0.28724154 -388.61063 0 1131300 -388.61063 -388.61063 -0.17039037 -0.4475501 -0.053039973 -0.010581037 -388.61063 0 1131400 -388.61063 -388.61063 -0.20372671 -0.23647917 -0.36241654 -0.012284426 -388.61063 0 1131500 -388.61063 -388.61063 -0.0014094916 -0.13328639 0.060968358 0.068089558 -388.61063 0 1131600 -388.61063 -388.61063 0.079405643 -0.49094072 0.37060139 0.35855625 -388.61063 0 1131700 -388.61063 -388.61063 -0.0010090647 -0.00064286703 -0.0027067555 0.0003224283 -388.61063 0 1131768 -388.61063 -388.61063 -8.0782216e-05 6.7004488e-05 -0.00034646819 3.7117051e-05 -388.61063 0 Loop time of 0.925079 on 1 procs for 1378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603929681 -388.610626497 -388.610626497 Force two-norm initial, final = 0.569067 1.39105e-06 Force max component initial, final = 0.426549 4.15472e-07 Final line search alpha, max atom move = 1 4.15472e-07 Iterations, force evaluations = 1378 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74823 | 0.74823 | 0.74823 | 0.0 | 80.88 Neigh | 0.054091 | 0.054091 | 0.054091 | 0.0 | 5.85 Comm | 0.031815 | 0.031815 | 0.031815 | 0.0 | 3.44 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.03 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.13 Other | | 0.08951 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 169 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 : 1131768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131768 -388.61343 -388.61343 -14.41918 40.941029 -21.591795 -62.606774 -388.61343 0 1131800 -388.61347 -388.61347 5.3503067 8.9038326 -0.14314156 7.2902291 -388.61347 0 1131900 -388.61347 -388.61347 1.177081 1.7585946 1.8373735 -0.064725053 -388.61347 0 1132000 -388.61348 -388.61348 -0.13938042 -0.15750848 0.2272628 -0.48789559 -388.61348 0 1132100 -388.61348 -388.61348 0.013171249 0.014077445 0.016529129 0.0089071732 -388.61348 0 1132200 -388.61348 -388.61348 -2.3617695e-05 -4.1242706e-05 1.082304e-05 -4.0433419e-05 -388.61348 0 1132300 -388.61348 -388.61348 -1.8156733e-06 -1.8023051e-06 -1.9118418e-06 -1.7328729e-06 -388.61348 0 1132400 -388.61348 -388.61348 -3.1342607e-08 6.5146852e-09 3.9260671e-09 -1.0446857e-07 -388.61348 0 1132500 -388.61348 -388.61348 -1.4354705e-09 -2.7777567e-09 -1.4032917e-09 -1.2536296e-10 -388.61348 0 1132570 -388.61348 -388.61348 -2.7925792e-09 -4.6569593e-09 -3.0086879e-09 -7.1209033e-10 -388.61348 0 Loop time of 0.504533 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613434625 -388.613475799 -388.613475799 Force two-norm initial, final = 0.0945848 7.63572e-12 Force max component initial, final = 0.0750419 5.58093e-12 Final line search alpha, max atom move = 1 5.58093e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43042 | 0.43042 | 0.43042 | 0.0 | 85.31 Neigh | 0.0060563 | 0.0060563 | 0.0060563 | 0.0 | 1.20 Comm | 0.016415 | 0.016415 | 0.016415 | 0.0 | 3.25 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.13 Other | | 0.05087 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132570 -388.614 -388.614 -49.233301 -7.3449645 -1.8126661 -138.54227 -388.614 0 1132600 -388.61424 -388.61424 25.476038 9.5353652 29.869163 37.023585 -388.61424 0 1132700 -388.61452 -388.61452 -1.5745837 -1.6411722 -1.6805776 -1.4020014 -388.61452 0 1132800 -388.61453 -388.61453 0.33745325 0.84112759 0.26223961 -0.091007451 -388.61453 0 1132900 -388.61453 -388.61453 0.42730484 0.3699102 0.79821974 0.11378457 -388.61453 0 1133000 -388.61453 -388.61453 -0.041384353 0.02707688 -0.18697152 0.035741578 -388.61453 0 1133088 -388.61453 -388.61453 0.00076696196 -0.0014678113 0.0079355186 -0.0041668215 -388.61453 0 Loop time of 0.345671 on 1 procs for 518 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613997619 -388.614526278 -388.614526278 Force two-norm initial, final = 0.167129 2.01683e-05 Force max component initial, final = 0.166043 9.50629e-06 Final line search alpha, max atom move = 1 9.50629e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27856 | 0.27856 | 0.27856 | 0.0 | 80.58 Neigh | 0.022541 | 0.022541 | 0.022541 | 0.0 | 6.52 Comm | 0.011855 | 0.011855 | 0.011855 | 0.0 | 3.43 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.13 Other | | 0.03218 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14112 ave 14112 max 14112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14112 Ave neighs/atom = 121.655 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133088 -388.61435 -388.61435 -76.366992 -53.573687 22.619429 -198.14672 -388.61435 0 1133100 -388.61485 -388.61485 -20.383942 -30.8987 -93.034764 62.781638 -388.61485 0 1133200 -388.61547 -388.61547 -7.3943167 -3.8197833 -11.169799 -7.1933678 -388.61547 0 1133300 -388.61554 -388.61554 2.3855809 2.7603731 1.6190039 2.7773658 -388.61554 0 1133400 -388.61555 -388.61555 0.34974649 0.1836803 0.44805072 0.41750846 -388.61555 0 1133500 -388.61555 -388.61555 -0.015254566 0.19916581 -0.097489861 -0.14743965 -388.61555 0 1133600 -388.61555 -388.61555 -0.12003691 -0.10204309 -0.18730339 -0.070764233 -388.61555 0 1133700 -388.61555 -388.61555 0.010505992 0.0049175888 -0.0012687617 0.027869148 -388.61555 0 1133800 -388.61555 -388.61555 -1.9850257e-05 -0.00012804783 -0.00053503835 0.00060353541 -388.61555 0 1133900 -388.61555 -388.61555 2.225935e-07 2.2059955e-07 2.2612025e-07 2.2106068e-07 -388.61555 0 1134000 -388.61555 -388.61555 -1.7121087e-09 3.1831512e-09 -7.2437144e-09 -1.0757628e-09 -388.61555 0 1134002 -388.61555 -388.61555 -5.7502343e-09 8.9932936e-09 -2.4063344e-08 -2.1806529e-09 -388.61555 0 Loop time of 0.615024 on 1 procs for 914 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 = -388.614346557 -388.615549962 -388.615549962 Force two-norm initial, final = 0.250493 3.20946e-11 Force max component initial, final = 0.237373 2.88097e-11 Final line search alpha, max atom move = 1 2.88097e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50012 | 0.50012 | 0.50012 | 0.0 | 81.32 Neigh | 0.035708 | 0.035708 | 0.035708 | 0.0 | 5.81 Comm | 0.020324 | 0.020324 | 0.020324 | 0.0 | 3.30 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.12 Other | | 0.05796 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134002 -388.61747 -388.61747 -205.08121 -236.81183 -29.236026 -349.19578 -388.61747 0 1134100 -388.62095 -388.62095 1.0602921 2.8062182 -1.2474945 1.6221526 -388.62095 0 1134200 -388.62105 -388.62105 0.64184015 -1.6446139 1.516933 2.0532014 -388.62105 0 1134300 -388.62105 -388.62105 0.11918986 -0.3476194 0.19816703 0.50702195 -388.62105 0 1134400 -388.62105 -388.62105 0.024679858 -0.014112306 -0.002895053 0.091046933 -388.62105 0 1134472 -388.62105 -388.62105 -6.4945049e-05 0.0005097731 0.00017310803 -0.00087771628 -388.62105 0 Loop time of 0.348603 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617472968 -388.621050632 -388.621050632 Force two-norm initial, final = 0.514536 5.77163e-06 Force max component initial, final = 0.418101 1.3291e-06 Final line search alpha, max atom move = 1 1.3291e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27027 | 0.27027 | 0.27027 | 0.0 | 77.53 Neigh | 0.033635 | 0.033635 | 0.033635 | 0.0 | 9.65 Comm | 0.012082 | 0.012082 | 0.012082 | 0.0 | 3.47 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.12 Other | | 0.03213 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134472 -388.63611 -388.63611 -322.25358 -399.94465 -70.102343 -496.71374 -388.63611 0 1134500 -388.64179 -388.64179 -69.620503 -78.601871 -65.285046 -64.974594 -388.64179 0 1134600 -388.64467 -388.64467 54.999829 74.068737 97.977379 -7.0466289 -388.64467 0 1134700 -388.64482 -388.64482 7.2969164 8.898783 -2.635574 15.62754 -388.64482 0 1134800 -388.64483 -388.64483 -0.39230725 -0.65790453 0.076011968 -0.59502917 -388.64483 0 1134900 -388.64483 -388.64483 -0.099641162 -0.17240872 -0.12993511 0.0034203431 -388.64483 0 1135000 -388.64483 -388.64483 -0.021171942 -0.020608626 -0.020732117 -0.022175085 -388.64483 0 1135100 -388.64483 -388.64483 -0.016594098 -0.052423497 -0.025260381 0.027901584 -388.64483 0 1135200 -388.64483 -388.64483 -0.0082906378 -0.034012097 0.015381243 -0.0062410588 -388.64483 0 1135300 -388.64483 -388.64483 5.3194477e-05 0.00012991742 2.7637951e-05 2.0280582e-06 -388.64483 0 1135400 -388.64483 -388.64483 -1.6317051e-05 -8.3053143e-05 0.0001640386 -0.00012993661 -388.64483 0 1135500 -388.64483 -388.64483 -1.388789e-06 9.3839661e-06 -8.9718283e-06 -4.5785049e-06 -388.64483 0 1135600 -388.64483 -388.64483 -1.4802482e-07 -8.0007464e-08 -6.2404126e-08 -3.0166289e-07 -388.64483 0 1135700 -388.64483 -388.64483 6.6281106e-09 6.2845613e-09 7.9162786e-09 5.6834919e-09 -388.64483 0 1135717 -388.64483 -388.64483 6.9710926e-09 1.7020034e-08 1.6796968e-08 -1.2903724e-08 -388.64483 0 Loop time of 0.832328 on 1 procs for 1245 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 = -388.63611324 -388.64483172 -388.64483172 Force two-norm initial, final = 0.781212 3.2846e-11 Force max component initial, final = 0.594261 2.03383e-11 Final line search alpha, max atom move = 1 2.03383e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.674 | 0.674 | 0.674 | 0.0 | 80.98 Neigh | 0.052458 | 0.052458 | 0.052458 | 0.0 | 6.30 Comm | 0.027889 | 0.027889 | 0.027889 | 0.0 | 3.35 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.03 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.12 Other | | 0.07673 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14208 Ave neighs/atom = 122.483 Neighbor list builds = 163 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135717 -388.68217 -388.68217 -283.94495 -257.30542 -89.125936 -505.4035 -388.68217 0 1135800 -388.69049 -388.69049 173.29818 132.46166 275.26573 112.16713 -388.69049 0 1135900 -388.69138 -388.69138 -0.34375658 1.3154024 -0.152017 -2.1946551 -388.69138 0 1136000 -388.69141 -388.69141 -0.42669268 -0.21146022 -0.44141715 -0.62720068 -388.69141 0 1136100 -388.69141 -388.69141 -0.46087783 -0.91821477 0.47487939 -0.93929812 -388.69141 0 1136200 -388.69141 -388.69141 -0.047589741 -0.061639487 -0.08950067 0.0083709356 -388.69141 0 1136300 -388.69141 -388.69141 -0.16496796 -0.32586236 0.074869571 -0.2439111 -388.69141 0 1136400 -388.69141 -388.69141 -0.035751452 -0.052333344 -0.029774036 -0.025146976 -388.69141 0 1136500 -388.69141 -388.69141 -0.0019988354 0.0022174083 -0.0053523925 -0.002861522 -388.69141 0 1136600 -388.69141 -388.69141 -0.00010192851 -0.0002100243 0.00026928752 -0.00036504876 -388.69141 0 1136691 -388.69141 -388.69141 2.0170353e-05 0.00018342183 -0.0001261294 3.2186248e-06 -388.69141 0 Loop time of 0.663301 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 = energy tolerance Energy initial, next-to-last, final = -388.682173079 -388.691408654 -388.691408654 Force two-norm initial, final = 0.706479 2.71917e-07 Force max component initial, final = 0.603839 2.18865e-07 Final line search alpha, max atom move = 1 2.18865e-07 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53518 | 0.53518 | 0.53518 | 0.0 | 80.68 Neigh | 0.042636 | 0.042636 | 0.042636 | 0.0 | 6.43 Comm | 0.022563 | 0.022563 | 0.022563 | 0.0 | 3.40 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.13 Other | | 0.06192 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 135 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136691 -388.75006 -388.75006 -249.86624 -234.29501 -116.96302 -398.34068 -388.75006 0 1136700 -388.75396 -388.75396 -40.358802 -53.389407 -106.78908 39.102078 -388.75396 0 1136800 -388.75808 -388.75808 -10.394054 16.040658 -13.76741 -33.45541 -388.75808 0 1136900 -388.75817 -388.75817 0.051053601 5.2683559 -1.438472 -3.6767231 -388.75817 0 1137000 -388.75818 -388.75818 0.32531971 1.3263805 0.26527023 -0.61569156 -388.75818 0 1137100 -388.75818 -388.75818 -0.00399293 -0.01505227 0.038048054 -0.034974573 -388.75818 0 1137200 -388.75818 -388.75818 -0.23726267 -0.26042404 -0.21760242 -0.23376156 -388.75818 0 1137300 -388.75818 -388.75818 -8.1682762e-05 0.0049739298 -0.0024737813 -0.0027451968 -388.75818 0 1137400 -388.75818 -388.75818 -6.9454395e-06 -1.9174365e-05 -3.719473e-06 2.0575195e-06 -388.75818 0 1137500 -388.75818 -388.75818 -3.3838124e-09 -1.5468227e-09 2.8476431e-09 -1.1452258e-08 -388.75818 0 1137600 -388.75818 -388.75818 6.6908785e-09 -2.0981036e-09 6.7284393e-09 1.54423e-08 -388.75818 0 1137639 -388.75818 -388.75818 -9.3120139e-09 -8.275297e-09 -9.3172586e-09 -1.0343486e-08 -388.75818 0 Loop time of 0.682113 on 1 procs for 948 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.75006207 -388.758176677 -388.758176677 Force two-norm initial, final = 0.600503 1.96888e-11 Force max component initial, final = 0.475347 1.23445e-11 Final line search alpha, max atom move = 1 1.23445e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55226 | 0.55226 | 0.55226 | 0.0 | 80.96 Neigh | 0.040982 | 0.040982 | 0.040982 | 0.0 | 6.01 Comm | 0.022793 | 0.022793 | 0.022793 | 0.0 | 3.34 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.14 Other | | 0.06495 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137639 -388.83339 -388.83339 -287.14697 -242.48036 -127.55725 -491.40331 -388.83339 0 1137700 -388.84044 -388.84044 -5.3074098 1.2022142 -4.5809147 -12.543529 -388.84044 0 1137800 -388.84078 -388.84078 2.6011113 7.4515744 8.5835964 -8.231837 -388.84078 0 1137900 -388.84079 -388.84079 -0.94903604 -0.7188247 -0.25802148 -1.8702619 -388.84079 0 1138000 -388.84079 -388.84079 6.7082542 8.4410398 6.3464292 5.3372935 -388.84079 0 1138100 -388.84079 -388.84079 -0.13065732 -0.18104004 0.10400181 -0.31493373 -388.84079 0 1138200 -388.84079 -388.84079 -0.25563458 -0.20229217 -0.20865059 -0.35596098 -388.84079 0 1138300 -388.84079 -388.84079 -0.17491512 -0.19602305 -0.231531 -0.097191297 -388.84079 0 1138400 -388.84079 -388.84079 0.00092602197 0.0091205786 0.0030577593 -0.009400272 -388.84079 0 1138491 -388.84079 -388.84079 -0.0006911355 -0.00070527316 -0.00171179 0.00034365663 -388.84079 0 Loop time of 0.556113 on 1 procs for 852 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 = -388.833390238 -388.840788518 -388.840788518 Force two-norm initial, final = 0.707164 2.24988e-06 Force max component initial, final = 0.585883 2.03935e-06 Final line search alpha, max atom move = 1 2.03935e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45042 | 0.45042 | 0.45042 | 0.0 | 80.99 Neigh | 0.03477 | 0.03477 | 0.03477 | 0.0 | 6.25 Comm | 0.018846 | 0.018846 | 0.018846 | 0.0 | 3.39 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.13 Other | | 0.05124 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138491 -388.92825 -388.92825 -371.89117 -353.07933 -165.48677 -597.10742 -388.92825 0 1138500 -388.934 -388.934 -73.939063 -111.67998 -211.21065 101.07345 -388.934 0 1138600 -388.93821 -388.93821 15.787324 6.3244521 38.660282 2.3772386 -388.93821 0 1138700 -388.93832 -388.93832 -0.60857041 0.32373966 0.65750321 -2.8069541 -388.93832 0 1138800 -388.93832 -388.93832 0.70776017 1.1129251 0.24260496 0.76775047 -388.93832 0 1138900 -388.93832 -388.93832 -0.37274932 -0.0071326317 -0.26273549 -0.84837984 -388.93832 0 1139000 -388.93832 -388.93832 0.45446922 0.53982337 0.23024765 0.59333664 -388.93832 0 1139100 -388.93832 -388.93832 0.01992654 0.016219695 0.058404231 -0.014844306 -388.93832 0 1139200 -388.93832 -388.93832 -0.0016274477 0.005346883 0.0040606472 -0.014289873 -388.93832 0 1139261 -388.93832 -388.93832 -9.3529887e-07 -5.1571145e-05 2.4128016e-05 2.4637233e-05 -388.93832 0 Loop time of 0.529367 on 1 procs for 770 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.928248226 -388.938324928 -388.938324928 Force two-norm initial, final = 0.889958 9.85222e-07 Force max component initial, final = 0.711399 2.2828e-07 Final line search alpha, max atom move = 1 2.2828e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42565 | 0.42565 | 0.42565 | 0.0 | 80.41 Neigh | 0.035595 | 0.035595 | 0.035595 | 0.0 | 6.72 Comm | 0.018011 | 0.018011 | 0.018011 | 0.0 | 3.40 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.12 Other | | 0.04935 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139261 -389.04489 -389.04489 -470.8022 -317.33705 -182.21158 -912.85798 -389.04489 0 1139300 -389.05677 -389.05677 -18.3346 0.49816256 -56.296857 0.79489388 -389.05677 0 1139400 -389.05825 -389.05825 -3.3367701 -2.7602242 -2.9876982 -4.2623878 -389.05825 0 1139500 -389.05827 -389.05827 -0.5278463 -0.70413275 -0.13417636 -0.7452298 -389.05827 0 1139600 -389.05828 -389.05828 0.1635805 0.10593636 0.052584877 0.33222027 -389.05828 0 1139700 -389.05828 -389.05828 0.1485071 0.15225164 0.17204857 0.12122109 -389.05828 0 1139800 -389.05828 -389.05828 0.036434213 0.12905589 -0.12058282 0.10082957 -389.05828 0 1139900 -389.05828 -389.05828 0.01929989 0.019060483 0.018608031 0.020231157 -389.05828 0 1140000 -389.05828 -389.05828 0.0026429028 -0.014503479 0.010128847 0.01230334 -389.05828 0 1140100 -389.05828 -389.05828 3.0225674e-06 -4.3252948e-06 2.5500038e-05 -1.2107041e-05 -389.05828 0 1140200 -389.05828 -389.05828 1.1191894e-07 4.4640015e-07 -3.2866373e-07 2.180204e-07 -389.05828 0 1140300 -389.05828 -389.05828 7.3206143e-11 2.2153247e-10 -2.643194e-09 2.64128e-09 -389.05828 0 1140400 -389.05828 -389.05828 -1.265806e-08 -1.879242e-08 -9.3726505e-09 -9.8091096e-09 -389.05828 0 1140500 -389.05828 -389.05828 -2.5472266e-09 1.2384968e-09 2.1455906e-10 -9.0947355e-09 -389.05828 0 1140512 -389.05828 -389.05828 2.4801097e-10 -9.6936137e-11 5.8499557e-10 2.5597349e-10 -389.05828 0 Loop time of 0.864333 on 1 procs for 1251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.044888139 -389.058276551 -389.058276551 Force two-norm initial, final = 1.21163 2.05114e-12 Force max component initial, final = 1.08652 6.95596e-13 Final line search alpha, max atom move = 1 6.95596e-13 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70031 | 0.70031 | 0.70031 | 0.0 | 81.02 Neigh | 0.053225 | 0.053225 | 0.053225 | 0.0 | 6.16 Comm | 0.029056 | 0.029056 | 0.029056 | 0.0 | 3.36 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.12 Other | | 0.08045 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 155 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140512 -389.17561 -389.17561 -355.34211 -148.40982 -126.66598 -790.95053 -389.17561 0 1140600 -389.18486 -389.18486 -11.81944 -5.7709455 -16.698519 -12.988856 -389.18486 0 1140700 -389.1849 -389.1849 -2.372738 -9.5403592 4.7291557 -2.3070105 -389.1849 0 1140800 -389.18491 -389.18491 -0.16654647 -0.19424441 -0.10879965 -0.19659535 -389.18491 0 1140900 -389.18491 -389.18491 -0.0025864117 -0.087190076 -0.075253236 0.15468408 -389.18491 0 1141000 -389.18491 -389.18491 -0.00058247255 -0.0036057295 0.00033143661 0.0015268753 -389.18491 0 1141100 -389.18491 -389.18491 0.00065232369 0.00068685606 0.00052310981 0.0007470052 -389.18491 0 1141200 -389.18491 -389.18491 1.7345365e-06 -7.5620629e-07 -9.544333e-06 1.5504149e-05 -389.18491 0 1141233 -389.18491 -389.18491 5.5481821e-05 6.7155966e-05 4.602776e-05 5.3261736e-05 -389.18491 0 Loop time of 0.488292 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175613448 -389.184906207 -389.184906207 Force two-norm initial, final = 1.01547 1.16458e-07 Force max component initial, final = 0.940508 7.97892e-08 Final line search alpha, max atom move = 1 7.97892e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39752 | 0.39752 | 0.39752 | 0.0 | 81.41 Neigh | 0.027888 | 0.027888 | 0.027888 | 0.0 | 5.71 Comm | 0.01694 | 0.01694 | 0.01694 | 0.0 | 3.47 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.12 Other | | 0.04524 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141233 -389.29683 -389.29683 -259.71726 -65.003637 -71.834558 -642.31359 -389.29683 0 1141300 -389.30346 -389.30346 9.4594965 10.522002 9.3055021 8.550985 -389.30346 0 1141400 -389.30359 -389.30359 -5.2771049 -4.3601301 -4.2736419 -7.1975427 -389.30359 0 1141500 -389.30361 -389.30361 0.10870703 0.1682897 0.4991654 -0.34133401 -389.30361 0 1141600 -389.30361 -389.30361 -0.026966668 -0.57546024 0.85344602 -0.35888578 -389.30361 0 1141700 -389.30361 -389.30361 -0.10372048 0.0363092 -0.21731212 -0.13015853 -389.30361 0 1141800 -389.30361 -389.30361 -0.037847667 0.068048347 -0.087844302 -0.093747045 -389.30361 0 1141900 -389.30361 -389.30361 -0.039776201 -0.01957778 -0.071755349 -0.027995474 -389.30361 0 1141963 -389.30361 -389.30361 0.01751607 0.014715079 0.017725872 0.020107258 -389.30361 0 Loop time of 0.481664 on 1 procs for 730 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296829041 -389.303609019 -389.303609019 Force two-norm initial, final = 0.820637 3.67607e-05 Force max component initial, final = 0.763307 2.38999e-05 Final line search alpha, max atom move = 1 2.38999e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39475 | 0.39475 | 0.39475 | 0.0 | 81.95 Neigh | 0.026649 | 0.026649 | 0.026649 | 0.0 | 5.53 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 3.26 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.12 Other | | 0.04387 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141963 -389.40122 -389.40122 -238.96411 -95.142161 -95.402564 -526.3476 -389.40122 0 1142000 -389.40601 -389.40601 -54.309987 -7.2738571 -94.3009 -61.355206 -389.40601 0 1142100 -389.40635 -389.40635 10.414957 2.1542485 9.3940482 19.696573 -389.40635 0 1142200 -389.40636 -389.40636 -0.25134373 0.8505479 -0.69710593 -0.90747317 -389.40636 0 1142300 -389.40636 -389.40636 0.72620698 0.79309475 -0.21148292 1.5970091 -389.40636 0 1142400 -389.40636 -389.40636 -0.020099758 -0.027273798 -0.013892001 -0.019133474 -389.40636 0 1142500 -389.40636 -389.40636 -0.00068436498 -0.004534472 -0.002089131 0.004570508 -389.40636 0 1142600 -389.40636 -389.40636 0.00058752462 0.00059196472 0.00066443728 0.00050617185 -389.40636 0 1142700 -389.40636 -389.40636 -1.297417e-05 -1.3505306e-05 -1.3028933e-05 -1.238827e-05 -389.40636 0 1142765 -389.40636 -389.40636 1.993133e-08 1.2807001e-08 2.266985e-08 2.4317138e-08 -389.40636 0 Loop time of 0.534806 on 1 procs for 802 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 = -389.401223315 -389.406360828 -389.406360828 Force two-norm initial, final = 0.690274 6.72151e-11 Force max component initial, final = 0.625236 2.88891e-11 Final line search alpha, max atom move = 1 2.88891e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4416 | 0.4416 | 0.4416 | 0.0 | 82.57 Neigh | 0.025977 | 0.025977 | 0.025977 | 0.0 | 4.86 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 3.21 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.11 Other | | 0.04932 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142765 -389.48524 -389.48524 -126.53615 3.6823078 -66.651211 -316.63954 -389.48524 0 1142800 -389.48767 -389.48767 -45.150315 -3.8307292 -85.446295 -46.173921 -389.48767 0 1142900 -389.48783 -389.48783 0.5110401 0.76515817 0.43473845 0.33322368 -389.48783 0 1143000 -389.48783 -389.48783 -0.26785419 -0.46081026 -0.31317026 -0.029582048 -389.48783 0 1143100 -389.48783 -389.48783 -0.54022346 -0.62877436 -0.25953885 -0.73235716 -389.48783 0 1143200 -389.48783 -389.48783 0.052625262 0.070975347 0.035389499 0.051510941 -389.48783 0 1143300 -389.48783 -389.48783 0.10458047 0.12398794 0.11849546 0.071258017 -389.48783 0 1143400 -389.48783 -389.48783 0.011304752 0.014997729 0.011180567 0.0077359597 -389.48783 0 1143500 -389.48783 -389.48783 -7.0629217e-05 5.5004606e-05 -6.8448122e-05 -0.00019844414 -389.48783 0 1143600 -389.48783 -389.48783 6.633264e-07 1.1122207e-06 -2.1099488e-08 8.9885797e-07 -389.48783 0 1143700 -389.48783 -389.48783 -2.8932968e-09 5.8359455e-10 -3.0691962e-09 -6.1942888e-09 -389.48783 0 1143702 -389.48783 -389.48783 -8.5160163e-09 -1.3270224e-08 -6.3213196e-09 -5.9565057e-09 -389.48783 0 Loop time of 0.608511 on 1 procs for 937 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 = -389.485238941 -389.487829578 -389.487829578 Force two-norm initial, final = 0.423705 1.90117e-11 Force max component initial, final = 0.375981 1.57507e-11 Final line search alpha, max atom move = 1 1.57507e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51945 | 0.51945 | 0.51945 | 0.0 | 85.36 Neigh | 0.011304 | 0.011304 | 0.011304 | 0.0 | 1.86 Comm | 0.018696 | 0.018696 | 0.018696 | 0.0 | 3.07 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.13 Other | | 0.05811 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143702 -389.53883 -389.53883 -55.436592 77.50848 -1.5294859 -242.28877 -389.53883 0 1143800 -389.53978 -389.53978 -0.21877509 -0.76457255 0.059836494 0.048410791 -389.53978 0 1143900 -389.53978 -389.53978 0.23921044 0.32875331 0.13769562 0.25118239 -389.53978 0 1144000 -389.53978 -389.53978 0.052307187 0.014944176 0.14226525 -0.00028786241 -389.53978 0 1144100 -389.53978 -389.53978 0.017595497 -0.045594847 0.1067058 -0.0083244617 -389.53978 0 1144200 -389.53978 -389.53978 0.0027998452 -0.0082699131 0.015249115 0.0014203341 -389.53978 0 1144300 -389.53978 -389.53978 0.0033422441 0.0011505264 0.0024154424 0.0064607636 -389.53978 0 1144400 -389.53978 -389.53978 0.00010020586 9.2091295e-05 0.00010570708 0.00010281922 -389.53978 0 1144500 -389.53978 -389.53978 1.9838209e-06 1.7692333e-06 2.2192934e-06 1.9629359e-06 -389.53978 0 1144600 -389.53978 -389.53978 2.601638e-08 2.4394425e-08 2.9511365e-08 2.4143349e-08 -389.53978 0 1144676 -389.53978 -389.53978 -1.8018343e-08 -2.4213782e-08 -2.1959841e-08 -7.8814068e-09 -389.53978 0 Loop time of 0.655645 on 1 procs for 974 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.538831705 -389.539783271 -389.539783271 Force two-norm initial, final = 0.318394 4.08398e-11 Force max component initial, final = 0.28763 2.87367e-11 Final line search alpha, max atom move = 1 2.87367e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55389 | 0.55389 | 0.55389 | 0.0 | 84.48 Neigh | 0.017553 | 0.017553 | 0.017553 | 0.0 | 2.68 Comm | 0.020577 | 0.020577 | 0.020577 | 0.0 | 3.14 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.12 Other | | 0.06266 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144676 -389.55722 -389.55722 15.979048 72.865995 53.43255 -78.361402 -389.55722 0 1144700 -389.55726 -389.55726 0.22662541 0.57290026 8.2124739 -8.105498 -389.55726 0 1144800 -389.55726 -389.55726 0.10353234 0.11067145 0.07345939 0.12646619 -389.55726 0 1144900 -389.55726 -389.55726 -0.058995252 -0.12419339 0.023314255 -0.076106626 -389.55726 0 1145000 -389.55726 -389.55726 1.9782454e-05 0.00022099811 -0.00037167397 0.00021002323 -389.55726 0 1145100 -389.55726 -389.55726 2.51382e-05 2.5395141e-05 2.4962553e-05 2.5056906e-05 -389.55726 0 1145200 -389.55726 -389.55726 1.1159463e-08 3.6031287e-08 1.9824205e-08 -2.2377102e-08 -389.55726 0 1145270 -389.55726 -389.55726 -7.2793791e-11 -8.6312638e-10 8.6985453e-10 -2.2510952e-10 -389.55726 0 Loop time of 0.401123 on 1 procs for 594 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557219215 -389.557261124 -389.557261124 Force two-norm initial, final = 0.142406 1.90227e-12 Force max component initial, final = 0.0930179 1.03251e-12 Final line search alpha, max atom move = 1 1.03251e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34013 | 0.34013 | 0.34013 | 0.0 | 84.79 Neigh | 0.0085893 | 0.0085893 | 0.0085893 | 0.0 | 2.14 Comm | 0.012663 | 0.012663 | 0.012663 | 0.0 | 3.16 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.15 Other | | 0.03901 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145270 -389.54393 -389.54393 102.9629 45.834287 90.025362 173.02905 -389.54393 0 1145300 -389.54436 -389.54436 21.542009 48.948124 23.655793 -7.9778915 -389.54436 0 1145400 -389.54438 -389.54438 -0.021145606 0.4170581 1.9796705 -2.4601654 -389.54438 0 1145500 -389.54438 -389.54438 -0.19161573 -0.18374722 -0.22527194 -0.16582803 -389.54438 0 1145593 -389.54438 -389.54438 -0.0041214133 -0.0042187681 -0.0038289445 -0.0043165275 -389.54438 0 Loop time of 0.217638 on 1 procs for 323 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 = -389.543934935 -389.544378196 -389.544378196 Force two-norm initial, final = 0.249269 9.28746e-06 Force max component initial, final = 0.205395 5.12397e-06 Final line search alpha, max atom move = 1 5.12397e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17467 | 0.17467 | 0.17467 | 0.0 | 80.26 Neigh | 0.015529 | 0.015529 | 0.015529 | 0.0 | 7.14 Comm | 0.0073705 | 0.0073705 | 0.0073705 | 0.0 | 3.39 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.11 Other | | 0.01975 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145593 -389.50693 -389.50693 85.581344 2.6359198 71.693891 182.41422 -389.50693 0 1145600 -389.50757 -389.50757 -10.327839 1.1289589 -12.015963 -20.096513 -389.50757 0 1145700 -389.50776 -389.50776 0.85067659 1.0826884 0.71472013 0.75462119 -389.50776 0 1145800 -389.50776 -389.50776 -0.71682111 -0.47646792 -0.8768962 -0.79709922 -389.50776 0 1145900 -389.50776 -389.50776 -0.036966342 -0.06989249 -0.00071370337 -0.040292832 -389.50776 0 1145990 -389.50776 -389.50776 0.00052415986 0.00048292594 0.00058443656 0.00050511707 -389.50776 0 Loop time of 0.277324 on 1 procs for 397 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 = -389.506926492 -389.50776188 -389.50776188 Force two-norm initial, final = 0.256702 1.67145e-06 Force max component initial, final = 0.216562 6.93907e-07 Final line search alpha, max atom move = 1 6.93907e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23156 | 0.23156 | 0.23156 | 0.0 | 83.50 Neigh | 0.009249 | 0.009249 | 0.009249 | 0.0 | 3.34 Comm | 0.0090117 | 0.0090117 | 0.0090117 | 0.0 | 3.25 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.13 Other | | 0.02708 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145990 -389.45469 -389.45469 85.89472 -46.325998 66.95366 237.0565 -389.45469 0 1146000 -389.4556 -389.4556 -86.915424 -152.4105 -112.57473 4.2389534 -389.4556 0 1146100 -389.45585 -389.45585 11.030281 21.073599 -9.8300796 21.847324 -389.45585 0 1146200 -389.45585 -389.45585 0.23443104 0.0025496116 0.38545851 0.315285 -389.45585 0 1146300 -389.45585 -389.45585 0.092967721 0.12070907 0.094451032 0.063743064 -389.45585 0 1146400 -389.45585 -389.45585 0.38541263 0.42051747 0.36898798 0.36673246 -389.45585 0 1146500 -389.45585 -389.45585 6.0740856e-05 -0.0016668436 0.0025446474 -0.00069558123 -389.45585 0 1146600 -389.45585 -389.45585 1.9263033e-05 -0.00010371308 0.00011918326 4.2318914e-05 -389.45585 0 1146700 -389.45585 -389.45585 7.7065863e-07 8.2461049e-07 -2.433954e-07 1.7307608e-06 -389.45585 0 1146800 -389.45585 -389.45585 4.0252545e-08 4.6777127e-08 4.3142128e-08 3.083838e-08 -389.45585 0 1146900 -389.45585 -389.45585 1.565357e-08 1.767511e-08 4.5083099e-08 -1.5797498e-08 -389.45585 0 1146918 -389.45585 -389.45585 1.9347848e-09 4.7439292e-09 4.5994252e-09 -3.5390001e-09 -389.45585 0 Loop time of 0.601987 on 1 procs for 928 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454688509 -389.455850776 -389.455850776 Force two-norm initial, final = 0.323673 1.15744e-11 Force max component initial, final = 0.281469 5.6341e-12 Final line search alpha, max atom move = 1 5.6341e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51215 | 0.51215 | 0.51215 | 0.0 | 85.08 Neigh | 0.011389 | 0.011389 | 0.011389 | 0.0 | 1.89 Comm | 0.019065 | 0.019065 | 0.019065 | 0.0 | 3.17 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.13 Other | | 0.05843 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146918 -389.39569 -389.39569 85.049803 -83.230322 55.650381 282.72935 -389.39569 0 1147000 -389.39699 -389.39699 -2.7577138 -11.742728 4.7164283 -1.2468415 -389.39699 0 1147100 -389.397 -389.397 0.35794526 -0.1885489 1.1529835 0.10940115 -389.397 0 1147200 -389.397 -389.397 -0.2340573 -0.17154132 -0.18216116 -0.34846941 -389.397 0 1147300 -389.397 -389.397 -0.071464376 -0.074904643 -0.070710772 -0.068777711 -389.397 0 1147400 -389.397 -389.397 -0.0041877889 -0.0019188134 -0.0044618867 -0.0061826666 -389.397 0 1147500 -389.397 -389.397 -0.0037649655 -0.0038637609 -0.0040183613 -0.0034127744 -389.397 0 1147549 -389.397 -389.397 0.0047848891 0.0048130429 0.0069692332 0.0025723913 -389.397 0 Loop time of 0.426273 on 1 procs for 631 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 = -389.395686985 -389.397002748 -389.397002748 Force two-norm initial, final = 0.379655 1.05889e-05 Force max component initial, final = 0.335742 8.2772e-06 Final line search alpha, max atom move = 1 8.2772e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35444 | 0.35444 | 0.35444 | 0.0 | 83.15 Neigh | 0.017653 | 0.017653 | 0.017653 | 0.0 | 4.14 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 3.24 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.12 Other | | 0.03975 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147549 -389.33742 -389.33742 60.872232 -123.24957 41.014116 264.85215 -389.33742 0 1147600 -389.33844 -389.33844 -0.97498434 -3.4518836 1.9609209 -1.4339903 -389.33844 0 1147700 -389.33847 -389.33847 -5.2905354 1.3164797 -7.745697 -9.4423889 -389.33847 0 1147800 -389.33847 -389.33847 0.025422742 0.040567312 -0.12654374 0.16224466 -389.33847 0 1147900 -389.33847 -389.33847 -0.0024896086 -0.0018691432 -0.0026653143 -0.0029343684 -389.33847 0 1148000 -389.33847 -389.33847 2.3072381e-06 -5.3987857e-06 6.5311049e-06 5.7893951e-06 -389.33847 0 1148100 -389.33847 -389.33847 1.9810081e-07 1.2323657e-06 -1.1381892e-06 5.00126e-07 -389.33847 0 1148200 -389.33847 -389.33847 5.7738519e-09 1.0027173e-09 2.6460658e-08 -1.0141819e-08 -389.33847 0 1148237 -389.33847 -389.33847 -2.2458573e-09 -2.1028154e-09 -1.5856677e-09 -3.0490887e-09 -389.33847 0 Loop time of 0.447779 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337421428 -389.338467367 -389.338467367 Force two-norm initial, final = 0.368844 6.1998e-12 Force max component initial, final = 0.314555 3.62064e-12 Final line search alpha, max atom move = 1 3.62064e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38122 | 0.38122 | 0.38122 | 0.0 | 85.14 Neigh | 0.0087616 | 0.0087616 | 0.0087616 | 0.0 | 1.96 Comm | 0.014138 | 0.014138 | 0.014138 | 0.0 | 3.16 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.13 Other | | 0.04297 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148237 -389.28501 -389.28501 62.397987 -93.088957 38.618309 241.66461 -389.28501 0 1148300 -389.28579 -389.28579 -0.9514687 -1.5226654 1.3785974 -2.7103381 -389.28579 0 1148400 -389.2858 -389.2858 -1.1222166 -1.5663007 -1.0734406 -0.72690857 -389.2858 0 1148500 -389.2858 -389.2858 0.46954862 0.51302428 0.61441228 0.2812093 -389.2858 0 1148600 -389.2858 -389.2858 -0.0084653092 -0.11608892 0.033214029 0.057478958 -389.2858 0 1148700 -389.2858 -389.2858 -0.0013957673 0.002704721 0.0013550961 -0.0082471189 -389.2858 0 1148800 -389.2858 -389.2858 -0.011836168 -0.012431822 -0.010553689 -0.012522993 -389.2858 0 1148900 -389.2858 -389.2858 -0.00051485436 -0.001844078 -0.0038267142 0.0041262291 -389.2858 0 1149000 -389.2858 -389.2858 -3.0715866e-05 -7.120776e-05 3.3478977e-05 -5.4418814e-05 -389.2858 0 1149100 -389.2858 -389.2858 -5.9725038e-09 2.4955169e-09 -3.4427787e-09 -1.697025e-08 -389.2858 0 1149200 -389.2858 -389.2858 3.453291e-10 -2.9431806e-09 -1.4037195e-09 5.3828873e-09 -389.2858 0 1149285 -389.2858 -389.2858 4.1367732e-09 2.6474737e-09 5.1381161e-09 4.6247297e-09 -389.2858 0 Loop time of 0.739068 on 1 procs for 1048 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285010136 -389.285801861 -389.285801861 Force two-norm initial, final = 0.32638 9.13353e-12 Force max component initial, final = 0.287046 6.10383e-12 Final line search alpha, max atom move = 1 6.10383e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62555 | 0.62555 | 0.62555 | 0.0 | 84.64 Neigh | 0.016554 | 0.016554 | 0.016554 | 0.0 | 2.24 Comm | 0.023168 | 0.023168 | 0.023168 | 0.0 | 3.13 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.13 Other | | 0.07269 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149285 -389.24271 -389.24271 110.43081 33.948313 43.174616 254.16949 -389.24271 0 1149300 -389.24336 -389.24336 -6.8791405 -5.1604271 9.9731094 -25.450104 -389.24336 0 1149400 -389.24347 -389.24347 3.7727329 2.7628635 -0.25260834 8.8079435 -389.24347 0 1149500 -389.24347 -389.24347 1.2493623 2.3859563 -0.51957637 1.881707 -389.24347 0 1149600 -389.24347 -389.24347 1.6330225 -0.11965692 2.0228729 2.9958514 -389.24347 0 1149700 -389.24347 -389.24347 -0.076435371 -0.10623476 0.024397056 -0.14746841 -389.24347 0 1149800 -389.24347 -389.24347 -0.007408328 -0.00783662 -0.009199307 -0.0051890569 -389.24347 0 1149900 -389.24347 -389.24347 -0.0054614449 0.0025923854 -0.016007714 -0.0029690059 -389.24347 0 1149915 -389.24347 -389.24347 0.0028818754 0.0011962078 0.004323269 0.0031261494 -389.24347 0 Loop time of 0.435723 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242709483 -389.243474736 -389.243474736 Force two-norm initial, final = 0.322978 7.70158e-06 Force max component initial, final = 0.301932 5.13698e-06 Final line search alpha, max atom move = 1 5.13698e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35839 | 0.35839 | 0.35839 | 0.0 | 82.25 Neigh | 0.021587 | 0.021587 | 0.021587 | 0.0 | 4.95 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 3.27 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.13 Other | | 0.0408 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149915 -389.21215 -389.21215 72.095035 -0.25433847 14.566774 201.97267 -389.21215 0 1150000 -389.21257 -389.21257 0.29106764 2.0006599 -0.30010172 -0.82735527 -389.21257 0 1150100 -389.21257 -389.21257 0.41391158 0.25484047 0.37528149 0.61161277 -389.21257 0 1150200 -389.21257 -389.21257 0.20622999 0.050147774 0.24001248 0.32852971 -389.21257 0 1150300 -389.21257 -389.21257 -0.086470814 -0.079652372 -0.085649267 -0.094110803 -389.21257 0 1150400 -389.21257 -389.21257 -0.10284162 -0.10038169 -0.084025848 -0.12411732 -389.21257 0 1150500 -389.21257 -389.21257 -0.00052195584 -0.0017136116 -0.0018886295 0.0020363736 -389.21257 0 1150600 -389.21257 -389.21257 -0.0014025168 -0.001250986 -0.0015197287 -0.0014368357 -389.21257 0 1150700 -389.21257 -389.21257 -1.9454711e-05 -5.2185613e-06 -2.0408899e-05 -3.2736673e-05 -389.21257 0 1150772 -389.21257 -389.21257 -3.2096197e-09 2.2435601e-08 3.3126784e-08 -6.5191244e-08 -389.21257 0 Loop time of 0.563862 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212145204 -389.212572041 -389.212572041 Force two-norm initial, final = 0.250245 9.89667e-11 Force max component initial, final = 0.239967 7.74484e-11 Final line search alpha, max atom move = 1 7.74484e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4711 | 0.4711 | 0.4711 | 0.0 | 83.55 Neigh | 0.021043 | 0.021043 | 0.021043 | 0.0 | 3.73 Comm | 0.018066 | 0.018066 | 0.018066 | 0.0 | 3.20 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.12 Other | | 0.05283 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150772 -389.19105 -389.19105 104.44525 116.90422 12.568207 183.86332 -389.19105 0 1150800 -389.19133 -389.19133 -9.3798746 -12.81487 -4.8511001 -10.473654 -389.19133 0 1150900 -389.19136 -389.19136 -1.8129789 -2.8422736 -1.9726155 -0.62404766 -389.19136 0 1151000 -389.19137 -389.19137 0.056450838 0.097469411 -0.024040147 0.09592325 -389.19137 0 1151100 -389.19137 -389.19137 0.044936462 0.045289845 0.10871156 -0.019192019 -389.19137 0 1151200 -389.19137 -389.19137 4.4808424e-05 0.00064269504 0.0010322304 -0.0015405002 -389.19137 0 1151300 -389.19137 -389.19137 6.3327978e-06 9.6508126e-05 -0.00011006801 3.2558274e-05 -389.19137 0 1151400 -389.19137 -389.19137 3.5001897e-07 -3.7437022e-07 -5.7261132e-07 1.9970384e-06 -389.19137 0 1151500 -389.19137 -389.19137 1.7462712e-08 -2.6151113e-08 4.1573043e-08 3.6966206e-08 -389.19137 0 1151575 -389.19137 -389.19137 1.7134443e-09 5.1187468e-10 3.6759594e-09 9.5249865e-10 -389.19137 0 Loop time of 0.517416 on 1 procs for 803 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 = -389.191053902 -389.191367457 -389.191367457 Force two-norm initial, final = 0.264872 6.00726e-12 Force max component initial, final = 0.218474 4.36908e-12 Final line search alpha, max atom move = 1 4.36908e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43905 | 0.43905 | 0.43905 | 0.0 | 84.86 Neigh | 0.011168 | 0.011168 | 0.011168 | 0.0 | 2.16 Comm | 0.016546 | 0.016546 | 0.016546 | 0.0 | 3.20 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.13 Other | | 0.04984 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14411 ave 14411 max 14411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14411 Ave neighs/atom = 124.233 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151575 -389.18032 -389.18032 70.650367 64.716804 6.067037 141.16726 -389.18032 0 1151600 -389.18042 -389.18042 28.757779 12.699255 34.400191 39.173892 -389.18042 0 1151700 -389.18045 -389.18045 -2.4345116 -1.8682641 -1.3029451 -4.1323255 -389.18045 0 1151800 -389.18045 -389.18045 -0.082025916 -0.053574031 -0.10773112 -0.084772595 -389.18045 0 1151900 -389.18045 -389.18045 -0.031053924 -0.0077686493 -0.049379219 -0.036013904 -389.18045 0 1152000 -389.18045 -389.18045 0.0032845646 0.048117509 -0.062260729 0.023996914 -389.18045 0 1152023 -389.18045 -389.18045 -0.016789906 -0.017740196 -0.01829216 -0.014337363 -389.18045 0 Loop time of 0.292234 on 1 procs for 448 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180322402 -389.1804479 -389.1804479 Force two-norm initial, final = 0.18651 3.49993e-05 Force max component initial, final = 0.167765 2.17425e-05 Final line search alpha, max atom move = 1 2.17425e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24123 | 0.24123 | 0.24123 | 0.0 | 82.55 Neigh | 0.013459 | 0.013459 | 0.013459 | 0.0 | 4.61 Comm | 0.0096772 | 0.0096772 | 0.0096772 | 0.0 | 3.31 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.12 Other | | 0.02743 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152023 -389.17627 -389.17627 -19.325839 -108.70815 -23.234545 73.965181 -389.17627 0 1152100 -389.17632 -389.17632 -0.46034134 -0.41284791 -0.46899989 -0.4991762 -389.17632 0 1152200 -389.17632 -389.17632 -0.064844588 0.083816119 -0.036033128 -0.24231675 -389.17632 0 1152300 -389.17632 -389.17632 -0.0037484539 -0.024456107 0.0029422463 0.010268499 -389.17632 0 1152400 -389.17632 -389.17632 0.00028721049 -0.0037381471 -2.6445368e-05 0.004626224 -389.17632 0 1152500 -389.17632 -389.17632 0.00021334945 0.00021110883 0.00021452144 0.00021441809 -389.17632 0 1152600 -389.17632 -389.17632 -7.474201e-07 -2.7219115e-06 4.2238017e-07 5.7271036e-08 -389.17632 0 1152694 -389.17632 -389.17632 1.7859942e-08 8.2758183e-09 3.1384246e-08 1.3919762e-08 -389.17632 0 Loop time of 0.455105 on 1 procs for 671 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 = -389.176273272 -389.176324542 -389.176324542 Force two-norm initial, final = 0.159778 7.16119e-11 Force max component initial, final = 0.129203 3.7301e-11 Final line search alpha, max atom move = 1 3.7301e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38861 | 0.38861 | 0.38861 | 0.0 | 85.39 Neigh | 0.00545 | 0.00545 | 0.00545 | 0.0 | 1.20 Comm | 0.014517 | 0.014517 | 0.014517 | 0.0 | 3.19 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.13 Other | | 0.04581 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 1152694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152694 -389.18312 -389.18312 -9.2915916 -72.997276 -14.604342 59.726843 -389.18312 0 1152700 -389.1832 -389.1832 -5.2087511 -18.873338 -5.9459968 9.1930812 -389.1832 0 1152800 -389.18321 -389.18321 -0.95513011 -0.0059930913 -1.0331913 -1.826206 -389.18321 0 1152900 -389.18321 -389.18321 -0.33731858 0.41600497 -0.59889589 -0.82906483 -389.18321 0 1153000 -389.18321 -389.18321 -0.59676996 -0.47300207 -0.58045964 -0.73684816 -389.18321 0 1153100 -389.18321 -389.18321 -0.025632399 0.13255758 -0.018414984 -0.1910398 -389.18321 0 1153200 -389.18321 -389.18321 0.0032277232 -0.00054427926 -0.0062264036 0.016453852 -389.18321 0 1153300 -389.18321 -389.18321 0.0012462874 0.0047046389 0.0080119445 -0.0089777213 -389.18321 0 1153382 -389.18321 -389.18321 0.017193021 0.017953572 0.01912363 0.01450186 -389.18321 0 Loop time of 0.447734 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183116028 -389.183207965 -389.183207965 Force two-norm initial, final = 0.119321 3.94065e-05 Force max component initial, final = 0.0867583 2.27287e-05 Final line search alpha, max atom move = 1 2.27287e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38188 | 0.38188 | 0.38188 | 0.0 | 85.29 Neigh | 0.0076976 | 0.0076976 | 0.0076976 | 0.0 | 1.72 Comm | 0.014047 | 0.014047 | 0.014047 | 0.0 | 3.14 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.13 Other | | 0.04341 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153382 -389.19984 -389.19984 10.257433 -5.5009326 -17.610498 53.883729 -389.19984 0 1153400 -389.19998 -389.19998 -0.53625877 10.562589 1.0316008 -13.202966 -389.19998 0 1153500 -389.19999 -389.19999 0.19121939 -0.13180828 0.15623958 0.54922686 -389.19999 0 1153600 -389.19999 -389.19999 0.2003602 0.16805442 0.1918523 0.24117389 -389.19999 0 1153700 -389.19999 -389.19999 0.25044587 0.27836304 0.35049602 0.12247856 -389.19999 0 1153800 -389.19999 -389.19999 0.00097655823 0.0042310687 0.0014681822 -0.0027695762 -389.19999 0 1153828 -389.19999 -389.19999 0.0081262759 -0.0012405735 0.0055253914 0.02009401 -389.19999 0 Loop time of 0.30596 on 1 procs for 446 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 = -389.199838574 -389.199987008 -389.199987008 Force two-norm initial, final = 0.0843815 2.80733e-05 Force max component initial, final = 0.0640413 2.38802e-05 Final line search alpha, max atom move = 1 2.38802e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25918 | 0.25918 | 0.25918 | 0.0 | 84.71 Neigh | 0.0053649 | 0.0053649 | 0.0053649 | 0.0 | 1.75 Comm | 0.0095904 | 0.0095904 | 0.0095904 | 0.0 | 3.13 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.14 Other | | 0.03131 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153828 -389.22882 -389.22882 8.6295389 6.4980284 -29.000852 48.391441 -389.22882 0 1153900 -389.22904 -389.22904 -1.5079446 -1.7183978 -1.3498161 -1.4556199 -389.22904 0 1154000 -389.22904 -389.22904 -0.058336093 -0.10510084 -0.055093529 -0.014813905 -389.22904 0 1154100 -389.22904 -389.22904 -0.039359755 -0.039527621 0.019791644 -0.098343286 -389.22904 0 1154200 -389.22904 -389.22904 0.013406485 0.014713927 0.021748148 0.00375738 -389.22904 0 1154300 -389.22904 -389.22904 -0.0041297998 -0.0070191252 -0.0024327681 -0.002937506 -389.22904 0 1154400 -389.22904 -389.22904 -0.01057004 -0.013103014 -0.0074474613 -0.011159645 -389.22904 0 1154500 -389.22904 -389.22904 -0.0010534784 -0.0022786434 0.00082240127 -0.0017041931 -389.22904 0 1154600 -389.22904 -389.22904 2.6097442e-07 -8.1664264e-06 -3.9239648e-06 1.2873314e-05 -389.22904 0 1154608 -389.22904 -389.22904 -3.9118339e-10 1.1233303e-07 -2.948482e-07 1.8134161e-07 -389.22904 0 Loop time of 0.51894 on 1 procs for 780 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 = -389.228815112 -389.229041702 -389.229041702 Force two-norm initial, final = 0.091998 5.96299e-09 Force max component initial, final = 0.0575145 1.52536e-09 Final line search alpha, max atom move = 1 1.52536e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44527 | 0.44527 | 0.44527 | 0.0 | 85.80 Neigh | 0.005132 | 0.005132 | 0.005132 | 0.0 | 0.99 Comm | 0.016089 | 0.016089 | 0.016089 | 0.0 | 3.10 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.13 Other | | 0.05163 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154608 -389.26823 -389.26823 56.671885 97.310841 -14.193519 86.898334 -389.26823 0 1154700 -389.2685 -389.2685 -0.046988758 -1.0072396 0.11168631 0.754587 -389.2685 0 1154800 -389.2685 -389.2685 -0.094943888 -0.07929026 -0.12219386 -0.08334754 -389.2685 0 1154892 -389.2685 -389.2685 -0.0055685474 0.01806496 -0.032927843 -0.0018427594 -389.2685 0 Loop time of 0.18563 on 1 procs for 284 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268227006 -389.268499977 -389.268499977 Force two-norm initial, final = 0.169428 4.93856e-05 Force max component initial, final = 0.115658 3.91418e-05 Final line search alpha, max atom move = 1 3.91418e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15571 | 0.15571 | 0.15571 | 0.0 | 83.88 Neigh | 0.0059574 | 0.0059574 | 0.0059574 | 0.0 | 3.21 Comm | 0.005903 | 0.005903 | 0.005903 | 0.0 | 3.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.13 Other | | 0.01778 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154892 -389.31185 -389.31185 -46.243534 56.994553 -43.80877 -151.91638 -389.31185 0 1154900 -389.31235 -389.31235 14.206654 8.0671788 7.5571011 26.995683 -389.31235 0 1155000 -389.31246 -389.31246 0.99649538 0.3966778 0.71779778 1.8750106 -389.31246 0 1155100 -389.31246 -389.31246 0.13525956 -0.071071101 0.42300714 0.053842639 -389.31246 0 1155200 -389.31246 -389.31246 0.13163153 0.24362448 0.049729123 0.101541 -389.31246 0 1155300 -389.31246 -389.31246 0.0011037704 0.077569542 -0.046812649 -0.027445582 -389.31246 0 1155400 -389.31246 -389.31246 0.00019541356 -0.00014186359 0.00054165007 0.0001864542 -389.31246 0 1155410 -389.31246 -389.31246 -2.4331727e-05 0.00013471153 -0.00025439641 4.6689699e-05 -389.31246 0 Loop time of 0.343512 on 1 procs for 518 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311850171 -389.312460204 -389.312460204 Force two-norm initial, final = 0.218103 3.79817e-07 Force max component initial, final = 0.180571 3.02364e-07 Final line search alpha, max atom move = 1 3.02364e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28837 | 0.28837 | 0.28837 | 0.0 | 83.95 Neigh | 0.010272 | 0.010272 | 0.010272 | 0.0 | 2.99 Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 3.17 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.04 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.13 Other | | 0.03338 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155410 -389.35466 -389.35466 -142.86273 -40.56456 -60.195985 -327.82764 -389.35466 0 1155500 -389.35618 -389.35618 -0.015227442 0.79548209 -1.5850405 0.74387608 -389.35618 0 1155600 -389.35622 -389.35622 -0.011726006 -0.049689967 -0.34568768 0.36019963 -389.35622 0 1155700 -389.35622 -389.35622 -0.24677753 -0.13306638 0.18365956 -0.79092576 -389.35622 0 1155800 -389.35622 -389.35622 -0.24294356 -0.56123371 -0.25035327 0.082756291 -389.35622 0 1155900 -389.35622 -389.35622 0.00089131466 -0.0044563899 -0.0020086693 0.0091390032 -389.35622 0 1156000 -389.35622 -389.35622 3.9654069e-05 -4.4086655e-05 0.00010450479 5.8544076e-05 -389.35622 0 1156100 -389.35622 -389.35622 2.0851833e-07 -4.8420019e-07 3.8031796e-07 7.2943724e-07 -389.35622 0 1156200 -389.35622 -389.35622 2.7071996e-07 3.0522284e-07 3.3085648e-07 1.7608055e-07 -389.35622 0 1156249 -389.35622 -389.35622 9.2632847e-10 -4.0296848e-09 1.8120512e-09 4.996619e-09 -389.35622 0 Loop time of 0.558292 on 1 procs for 839 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 = -389.354657662 -389.356224857 -389.356224857 Force two-norm initial, final = 0.413871 1.08125e-11 Force max component initial, final = 0.389635 5.9395e-12 Final line search alpha, max atom move = 1 5.9395e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46404 | 0.46404 | 0.46404 | 0.0 | 83.12 Neigh | 0.020994 | 0.020994 | 0.020994 | 0.0 | 3.76 Comm | 0.018372 | 0.018372 | 0.018372 | 0.0 | 3.29 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.12 Other | | 0.05407 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156249 -389.39597 -389.39597 -151.44458 -57.422506 -62.400167 -334.51108 -389.39597 0 1156300 -389.39738 -389.39738 -20.391286 -4.8643324 -29.471358 -26.838166 -389.39738 0 1156400 -389.39746 -389.39746 0.36623448 0.36575521 0.24725617 0.48569206 -389.39746 0 1156500 -389.39746 -389.39746 0.077808453 0.28492978 0.1362939 -0.18779832 -389.39746 0 1156600 -389.39746 -389.39746 0.079230111 0.046103872 0.083360837 0.10822562 -389.39746 0 1156700 -389.39746 -389.39746 0.017839265 0.0022449157 0.044938707 0.0063341706 -389.39746 0 1156777 -389.39746 -389.39746 -4.4027048e-05 0.00030401702 -0.0020792079 0.0016431097 -389.39746 0 Loop time of 0.394481 on 1 procs for 528 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 = -389.39597043 -389.397464566 -389.397464566 Force two-norm initial, final = 0.423556 3.23412e-06 Force max component initial, final = 0.397472 2.46972e-06 Final line search alpha, max atom move = 1 2.46972e-06 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32085 | 0.32085 | 0.32085 | 0.0 | 81.33 Neigh | 0.023999 | 0.023999 | 0.023999 | 0.0 | 6.08 Comm | 0.012918 | 0.012918 | 0.012918 | 0.0 | 3.27 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.12 Other | | 0.03616 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 77 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156777 -389.42682 -389.42682 -90.856112 -42.021991 -54.136462 -176.40988 -389.42682 0 1156800 -389.42737 -389.42737 5.9715009 -10.430003 -18.127884 46.47239 -389.42737 0 1156900 -389.42743 -389.42743 -0.44344282 -0.39565408 -0.48984977 -0.44482461 -389.42743 0 1157000 -389.42743 -389.42743 0.10002446 0.021365561 0.17608186 0.10262596 -389.42743 0 1157100 -389.42743 -389.42743 0.025874665 0.020782833 0.038845906 0.017995256 -389.42743 0 1157200 -389.42743 -389.42743 0.0042976169 0.0057152982 0.0036081842 0.0035693681 -389.42743 0 1157300 -389.42743 -389.42743 -9.835878e-05 -0.0003142148 -2.698631e-05 4.6124772e-05 -389.42743 0 1157400 -389.42743 -389.42743 1.3261789e-06 1.0167714e-06 1.7992941e-06 1.1624712e-06 -389.42743 0 1157500 -389.42743 -389.42743 -9.320698e-08 -1.2196628e-07 -9.345e-08 -6.4204662e-08 -389.42743 0 1157549 -389.42743 -389.42743 -3.08769e-09 -7.3423446e-10 -8.9749666e-10 -7.6313389e-09 -389.42743 0 Loop time of 0.52429 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426818858 -389.427426058 -389.427426058 Force two-norm initial, final = 0.236948 2.00084e-11 Force max component initial, final = 0.209559 9.06577e-12 Final line search alpha, max atom move = 1 9.06577e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43964 | 0.43964 | 0.43964 | 0.0 | 83.85 Neigh | 0.013441 | 0.013441 | 0.013441 | 0.0 | 2.56 Comm | 0.017303 | 0.017303 | 0.017303 | 0.0 | 3.30 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.14 Other | | 0.053 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157549 -389.43862 -389.43862 -43.020673 -42.937311 -35.03538 -51.089327 -389.43862 0 1157600 -389.43872 -389.43872 0.044691535 -0.63165499 -1.9644149 2.7301445 -389.43872 0 1157700 -389.43873 -389.43873 -0.31337065 0.26491158 -0.39987432 -0.80514921 -389.43873 0 1157800 -389.43873 -389.43873 0.028227106 -0.024295017 0.089856479 0.019119857 -389.43873 0 1157900 -389.43873 -389.43873 0.018581624 0.015542124 0.023154941 0.017047805 -389.43873 0 1158000 -389.43873 -389.43873 -0.00045793412 -0.00063309251 -0.00063598803 -0.00010472182 -389.43873 0 1158100 -389.43873 -389.43873 -4.5985844e-09 -5.0134751e-07 5.6955465e-08 4.3059629e-07 -389.43873 0 1158166 -389.43873 -389.43873 -2.515007e-09 9.4575223e-09 -1.3868644e-08 -3.1338994e-09 -389.43873 0 Loop time of 0.410889 on 1 procs for 617 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438621975 -389.438726969 -389.438726969 Force two-norm initial, final = 0.0945943 2.53236e-11 Force max component initial, final = 0.0606802 1.64708e-11 Final line search alpha, max atom move = 1 1.64708e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34265 | 0.34265 | 0.34265 | 0.0 | 83.39 Neigh | 0.0141 | 0.0141 | 0.0141 | 0.0 | 3.43 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 3.25 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.13 Other | | 0.04013 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158166 -389.42844 -389.42844 -73.019866 -92.827722 -27.890389 -98.341486 -389.42844 0 1158200 -389.42847 -389.42847 -4.4442866 -10.391588 -4.3403077 1.3990357 -389.42847 0 1158300 -389.42849 -389.42849 -0.18779291 -0.75939142 0.2734046 -0.077391917 -389.42849 0 1158400 -389.42849 -389.42849 -0.091523573 -0.17852549 -0.14743699 0.051391766 -389.42849 0 1158500 -389.42849 -389.42849 0.060004646 0.1133833 0.045083962 0.021546677 -389.42849 0 1158599 -389.42849 -389.42849 -0.00091441303 -0.0021833521 -0.0019551788 0.0013952917 -389.42849 0 Loop time of 0.280825 on 1 procs for 433 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428437708 -389.428489736 -389.428489736 Force two-norm initial, final = 0.164451 1.269e-05 Force max component initial, final = 0.116792 2.59287e-06 Final line search alpha, max atom move = 1 2.59287e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23058 | 0.23058 | 0.23058 | 0.0 | 82.11 Neigh | 0.013597 | 0.013597 | 0.013597 | 0.0 | 4.84 Comm | 0.0094268 | 0.0094268 | 0.0094268 | 0.0 | 3.36 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.12 Other | | 0.02681 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158599 -389.38895 -389.38895 7.0902828 -35.390691 12.000212 44.661328 -389.38895 0 1158600 -389.38898 -389.38898 -57.514737 21.411591 -64.120942 -129.83486 -389.38898 0 1158700 -389.38953 -389.38953 -0.47343323 -0.66247566 -0.8020553 0.044231254 -389.38953 0 1158800 -389.38953 -389.38953 -0.44912567 -0.37556361 -0.10127065 -0.87054274 -389.38953 0 1158900 -389.38953 -389.38953 -0.30174743 -0.35549484 -0.32597305 -0.2237744 -389.38953 0 1159000 -389.38953 -389.38953 -0.0056370157 -0.13437821 -0.046117583 0.16358474 -389.38953 0 1159100 -389.38953 -389.38953 -0.00023362539 0.0031599439 -0.005495918 0.0016350979 -389.38953 0 1159200 -389.38953 -389.38953 -0.00016475049 -0.00017028375 -0.00016513512 -0.0001588326 -389.38953 0 1159300 -389.38953 -389.38953 1.1549474e-06 -3.7009168e-07 1.8352728e-05 -1.4517794e-05 -389.38953 0 1159400 -389.38953 -389.38953 1.0165537e-07 1.2583244e-07 4.8760925e-08 1.3037274e-07 -389.38953 0 1159427 -389.38953 -389.38953 5.1333704e-08 5.2644009e-08 5.0633719e-08 5.0723383e-08 -389.38953 0 Loop time of 0.524779 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388952563 -389.389529912 -389.389529912 Force two-norm initial, final = 0.121789 1.07276e-10 Force max component initial, final = 0.0530354 6.25208e-11 Final line search alpha, max atom move = 1 6.25208e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44933 | 0.44933 | 0.44933 | 0.0 | 85.62 Neigh | 0.0060694 | 0.0060694 | 0.0060694 | 0.0 | 1.16 Comm | 0.016516 | 0.016516 | 0.016516 | 0.0 | 3.15 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.12 Other | | 0.05205 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159427 -389.31938 -389.31938 188.66639 118.91165 72.177859 374.90967 -389.31938 0 1159500 -389.32224 -389.32224 6.8175408 5.7652245 7.5834836 7.1039143 -389.32224 0 1159600 -389.32226 -389.32226 -0.59624229 -3.1304216 1.0431659 0.29852878 -389.32226 0 1159700 -389.32226 -389.32226 0.35698878 0.79884624 0.34721796 -0.075097862 -389.32226 0 1159800 -389.32226 -389.32226 -0.14796983 -0.12512351 -0.16213307 -0.15665292 -389.32226 0 1159900 -389.32226 -389.32226 0.068866992 0.079179184 0.061317488 0.066104302 -389.32226 0 1160000 -389.32226 -389.32226 2.3939238e-05 1.6779328e-05 -2.7096917e-05 8.2135302e-05 -389.32226 0 1160100 -389.32226 -389.32226 -1.5055592e-05 -6.5852569e-05 -3.9076361e-06 2.459343e-05 -389.32226 0 1160200 -389.32226 -389.32226 5.8008494e-07 6.6692518e-07 5.852173e-07 4.8811235e-07 -389.32226 0 1160257 -389.32226 -389.32226 1.7794372e-09 3.8529557e-09 1.285188e-10 1.3568372e-09 -389.32226 0 Loop time of 0.532989 on 1 procs for 830 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 = -389.319380408 -389.322258549 -389.322258549 Force two-norm initial, final = 0.518423 8.4302e-12 Force max component initial, final = 0.445211 4.57692e-12 Final line search alpha, max atom move = 1 4.57692e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45 | 0.45 | 0.45 | 0.0 | 84.43 Neigh | 0.013721 | 0.013721 | 0.013721 | 0.0 | 2.57 Comm | 0.016906 | 0.016906 | 0.016906 | 0.0 | 3.17 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.13 Other | | 0.05153 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160257 -389.22805 -389.22805 276.65245 158.46593 74.054155 597.43728 -389.22805 0 1160300 -389.23324 -389.23324 3.2939412 -1.8691842 -3.9227537 15.673762 -389.23324 0 1160400 -389.23335 -389.23335 -9.7924995 -11.248855 -9.4275968 -8.7010464 -389.23335 0 1160500 -389.23336 -389.23336 -0.71984822 -0.61442049 -0.36885507 -1.1762691 -389.23336 0 1160600 -389.23336 -389.23336 -0.058247809 -0.088538364 -0.10020246 0.013997392 -389.23336 0 1160631 -389.23336 -389.23336 0.0099478139 0.0020410444 0.0099702355 0.017832162 -389.23336 0 Loop time of 0.288134 on 1 procs for 374 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228049443 -389.233357633 -389.233357633 Force two-norm initial, final = 0.789615 5.07982e-05 Force max component initial, final = 0.709641 2.11797e-05 Final line search alpha, max atom move = 1 2.11797e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22036 | 0.22036 | 0.22036 | 0.0 | 76.48 Neigh | 0.030472 | 0.030472 | 0.030472 | 0.0 | 10.58 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 3.56 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.12 Other | | 0.02661 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160631 -389.12016 -389.12016 319.4516 135.77626 75.973334 746.60521 -389.12016 0 1160700 -389.12749 -389.12749 -7.3646768 -7.1998244 -8.0283109 -6.8658951 -389.12749 0 1160800 -389.12761 -389.12761 -0.16639282 -0.095592642 -0.24458271 -0.15900312 -389.12761 0 1160900 -389.12761 -389.12761 0.58190598 0.90970638 0.5982164 0.23779516 -389.12761 0 1161000 -389.12761 -389.12761 -0.024135973 -0.026684899 -0.03547881 -0.010244209 -389.12761 0 1161100 -389.12761 -389.12761 -0.00035796517 2.8547161e-05 -0.0002160421 -0.00088640057 -389.12761 0 1161200 -389.12761 -389.12761 -4.046038e-05 -2.2519202e-05 -6.0898571e-05 -3.7963366e-05 -389.12761 0 1161300 -389.12761 -389.12761 -2.9075244e-06 1.766297e-05 -1.5305974e-05 -1.107957e-05 -389.12761 0 1161400 -389.12761 -389.12761 4.4309009e-08 -1.1544304e-07 2.1787183e-07 3.0498244e-08 -389.12761 0 1161500 -389.12761 -389.12761 3.0911093e-09 -6.0542521e-10 1.6407314e-08 -6.5285608e-09 -389.12761 0 1161538 -389.12761 -389.12761 3.0894269e-08 6.0683602e-08 3.6180849e-08 -4.1816436e-09 -389.12761 0 Loop time of 0.622176 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120158733 -389.127611255 -389.127611255 Force two-norm initial, final = 0.96032 8.69103e-11 Force max component initial, final = 0.88714 7.21553e-11 Final line search alpha, max atom move = 1 7.21553e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50744 | 0.50744 | 0.50744 | 0.0 | 81.56 Neigh | 0.032588 | 0.032588 | 0.032588 | 0.0 | 5.24 Comm | 0.021002 | 0.021002 | 0.021002 | 0.0 | 3.38 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.13 Other | | 0.06018 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161538 -389.00459 -389.00459 398.3286 192.10862 139.54572 863.33147 -389.00459 0 1161600 -389.01396 -389.01396 -55.654163 -64.146592 -54.675 -48.140898 -389.01396 0 1161700 -389.01441 -389.01441 -1.6077258 -2.741206 -3.2157001 1.1337288 -389.01441 0 1161800 -389.01441 -389.01441 1.6579183 1.9043469 1.8411995 1.2282085 -389.01441 0 1161900 -389.01441 -389.01441 -0.4808415 -0.81877952 0.2684541 -0.89219908 -389.01441 0 1162000 -389.01441 -389.01441 0.04669968 -0.02797708 0.03886378 0.12921234 -389.01441 0 1162100 -389.01441 -389.01441 0.038904735 0.036777009 0.05304291 0.026894286 -389.01441 0 1162200 -389.01441 -389.01441 0.0038459362 -0.0003642862 0.0061953583 0.0057067364 -389.01441 0 1162300 -389.01441 -389.01441 3.1978817e-07 3.8308505e-07 1.9975003e-06 -1.4212209e-06 -389.01441 0 1162400 -389.01441 -389.01441 -3.4723978e-08 -3.7261832e-08 -3.4526283e-08 -3.238382e-08 -389.01441 0 1162500 -389.01441 -389.01441 1.1913587e-08 2.0854663e-08 1.0638936e-08 4.247163e-09 -389.01441 0 1162534 -389.01441 -389.01441 1.9786294e-09 -2.5131505e-10 6.1376051e-09 4.9598046e-11 -389.01441 0 Loop time of 0.723512 on 1 procs for 996 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004592797 -389.014412787 -389.014412787 Force two-norm initial, final = 1.11823 9.74907e-12 Force max component initial, final = 1.02631 7.3002e-12 Final line search alpha, max atom move = 1 7.3002e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59257 | 0.59257 | 0.59257 | 0.0 | 81.90 Neigh | 0.032361 | 0.032361 | 0.032361 | 0.0 | 4.47 Comm | 0.024521 | 0.024521 | 0.024521 | 0.0 | 3.39 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.13 Other | | 0.07298 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162534 -388.89526 -388.89526 488.1149 300.3739 216.85581 947.115 -388.89526 0 1162600 -388.90734 -388.90734 55.829253 -35.619305 214.52282 -11.415756 -388.90734 0 1162700 -388.90788 -388.90788 -0.47842675 1.0952117 0.82202686 -3.3525188 -388.90788 0 1162800 -388.9079 -388.9079 -0.49289284 0.026000143 0.48364499 -1.9883237 -388.9079 0 1162900 -388.90791 -388.90791 0.099922682 0.083511822 0.1360784 0.080177822 -388.90791 0 1163000 -388.90791 -388.90791 2.0945541e-05 -0.0039412695 0.00067329434 0.0033308118 -388.90791 0 1163100 -388.90791 -388.90791 -0.0014832746 -0.0026357143 -0.0016284043 -0.00018570521 -388.90791 0 1163200 -388.90791 -388.90791 3.3456359e-07 4.1571935e-06 -3.50139e-07 -2.8033638e-06 -388.90791 0 1163297 -388.90791 -388.90791 -1.2974276e-06 -2.0048603e-06 -8.2377558e-07 -1.0636467e-06 -388.90791 0 Loop time of 0.537727 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.895261301 -388.907905173 -388.907905173 Force two-norm initial, final = 1.25937 2.88529e-09 Force max component initial, final = 1.12668 2.38741e-09 Final line search alpha, max atom move = 1 2.38741e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41852 | 0.41852 | 0.41852 | 0.0 | 77.83 Neigh | 0.049559 | 0.049559 | 0.049559 | 0.0 | 9.22 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 3.57 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.12 Other | | 0.04968 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163297 -388.80611 -388.80611 442.0998 372.64859 149.6568 803.99402 -388.80611 0 1163300 -388.80708 -388.80708 623.8371 614.42355 609.21681 647.87093 -388.80708 0 1163400 -388.8159 -388.8159 -10.784915 -60.013672 -5.2157493 32.874678 -388.8159 0 1163500 -388.81596 -388.81596 0.28113412 -2.6102047 2.9004426 0.55316447 -388.81596 0 1163600 -388.81596 -388.81596 0.24550784 0.25311219 0.22273663 0.2606747 -388.81596 0 1163700 -388.81596 -388.81596 0.37830502 0.76071456 0.21168495 0.16251553 -388.81596 0 1163800 -388.81596 -388.81596 0.0029943874 -0.0079901886 0.013257262 0.0037160886 -388.81596 0 1163900 -388.81596 -388.81596 0.0021946901 0.0028710775 0.0018104547 0.0019025381 -388.81596 0 1164000 -388.81596 -388.81596 2.5876312e-06 -3.0829977e-05 9.7377231e-06 2.8855148e-05 -388.81596 0 1164089 -388.81596 -388.81596 6.5397364e-09 1.0464616e-07 -1.4795371e-07 6.2926766e-08 -388.81596 0 Loop time of 0.521357 on 1 procs for 792 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.806114571 -388.815959173 -388.815959173 Force two-norm initial, final = 1.11397 3.12233e-10 Force max component initial, final = 0.957312 1.76321e-10 Final line search alpha, max atom move = 1 1.76321e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42763 | 0.42763 | 0.42763 | 0.0 | 82.02 Neigh | 0.025853 | 0.025853 | 0.025853 | 0.0 | 4.96 Comm | 0.017206 | 0.017206 | 0.017206 | 0.0 | 3.30 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.12 Other | | 0.04989 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164089 -388.84591 -388.84591 -98.903875 13.210505 -130.07272 -179.84941 -388.84591 0 1164100 -388.84662 -388.84662 -61.813035 -49.714361 -37.57608 -98.148664 -388.84662 0 1164200 -388.84681 -388.84681 7.0483864 7.2138068 12.636469 1.2948837 -388.84681 0 1164300 -388.84681 -388.84681 0.29068473 0.19401396 0.45633536 0.22170486 -388.84681 0 1164400 -388.84681 -388.84681 0.017721636 0.042777944 0.030627123 -0.02024016 -388.84681 0 1164500 -388.84681 -388.84681 -0.020350388 -0.017735271 -0.03664676 -0.006669133 -388.84681 0 1164600 -388.84681 -388.84681 -0.0058986519 -0.0069016018 -0.0043708673 -0.0064234867 -388.84681 0 1164700 -388.84681 -388.84681 -0.00062757783 0.0011459197 -0.0015394111 -0.0014892421 -388.84681 0 1164800 -388.84681 -388.84681 5.0910933e-05 0.005248234 -0.005393465 0.00029796382 -388.84681 0 1164900 -388.84681 -388.84681 -1.0293048e-05 3.0869332e-06 8.6982213e-06 -4.26643e-05 -388.84681 0 1165000 -388.84681 -388.84681 -3.5501759e-08 -1.0593816e-08 -4.2989346e-08 -5.2922114e-08 -388.84681 0 1165069 -388.84681 -388.84681 9.3987017e-09 3.2454899e-08 1.1505737e-08 -1.5764531e-08 -388.84681 0 Loop time of 0.609921 on 1 procs for 980 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.845905628 -388.846810585 -388.846810585 Force two-norm initial, final = 0.278918 5.15658e-11 Force max component initial, final = 0.214319 3.86616e-11 Final line search alpha, max atom move = 1 3.86616e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51709 | 0.51709 | 0.51709 | 0.0 | 84.78 Neigh | 0.015121 | 0.015121 | 0.015121 | 0.0 | 2.48 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 3.16 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.04 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.12 Other | | 0.05747 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165069 -388.76083 -388.76083 285.05657 196.02913 38.145588 620.995 -388.76083 0 1165100 -388.76715 -388.76715 -199.19067 -165.97865 -105.53965 -326.05369 -388.76715 0 1165200 -388.76791 -388.76791 -0.79377922 0.29604317 -0.087643199 -2.5897376 -388.76791 0 1165300 -388.76794 -388.76794 -0.18205496 0.044826847 -0.63578442 0.04479269 -388.76794 0 1165400 -388.76794 -388.76794 -0.27271215 -0.24216681 -0.4403627 -0.13560692 -388.76794 0 1165500 -388.76794 -388.76794 -0.0015283466 0.0041121805 -0.003871063 -0.0048261574 -388.76794 0 1165600 -388.76794 -388.76794 0.00060812096 -0.00038180008 0.00010424808 0.0021019149 -388.76794 0 Loop time of 0.389385 on 1 procs for 531 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.76082514 -388.767938734 -388.767938734 Force two-norm initial, final = 0.814314 2.57011e-06 Force max component initial, final = 0.739845 2.50401e-06 Final line search alpha, max atom move = 1 2.50401e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2983 | 0.2983 | 0.2983 | 0.0 | 76.61 Neigh | 0.041189 | 0.041189 | 0.041189 | 0.0 | 10.58 Comm | 0.013855 | 0.013855 | 0.013855 | 0.0 | 3.56 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.13 Other | | 0.03545 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165600 -388.69907 -388.69907 230.11744 180.02783 6.9012785 503.42321 -388.69907 0 1165700 -388.70503 -388.70503 12.955231 13.826678 11.158921 13.880093 -388.70503 0 1165800 -388.70517 -388.70517 0.48899762 -2.7415328 0.4537972 3.7547285 -388.70517 0 1165900 -388.70518 -388.70518 0.9833258 0.6770456 1.3794606 0.89347123 -388.70518 0 1166000 -388.70518 -388.70518 -0.0033213743 -0.12710669 -0.11998663 0.2371292 -388.70518 0 1166100 -388.70518 -388.70518 -0.011238455 -0.15057338 0.18209193 -0.065233907 -388.70518 0 1166200 -388.70518 -388.70518 0.001897916 0.0022363684 0.001885861 0.0015715186 -388.70518 0 1166300 -388.70518 -388.70518 4.5874132e-06 -9.6203314e-05 -9.6340196e-06 0.00011959957 -388.70518 0 1166400 -388.70518 -388.70518 3.8783111e-08 -1.6333144e-07 1.9453877e-08 2.602269e-07 -388.70518 0 1166417 -388.70518 -388.70518 -1.9217835e-07 -1.9999564e-07 -2.0307467e-07 -1.7346473e-07 -388.70518 0 Loop time of 0.569483 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.699072447 -388.705177408 -388.705177408 Force two-norm initial, final = 0.668812 4.13715e-10 Force max component initial, final = 0.60019 2.42324e-10 Final line search alpha, max atom move = 1 2.42324e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45731 | 0.45731 | 0.45731 | 0.0 | 80.30 Neigh | 0.037687 | 0.037687 | 0.037687 | 0.0 | 6.62 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 3.38 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.12 Other | | 0.0544 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 111 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166417 -388.65488 -388.65488 185.7282 191.0607 -4.9383512 371.06223 -388.65488 0 1166500 -388.65972 -388.65972 -64.409246 -56.613769 -107.90281 -28.711156 -388.65972 0 1166600 -388.65997 -388.65997 16.159344 21.473824 11.901747 15.10246 -388.65997 0 1166700 -388.65998 -388.65998 -0.915847 -1.6828788 -0.71407555 -0.35058665 -388.65998 0 1166800 -388.65998 -388.65998 0.44222762 0.44376972 0.47727075 0.40564238 -388.65998 0 1166900 -388.65998 -388.65998 -0.1168565 -0.27766898 -0.0045361344 -0.068364377 -388.65998 0 1167000 -388.65998 -388.65998 -0.019680737 0.069591924 -0.042275427 -0.086358709 -388.65998 0 1167100 -388.65998 -388.65998 0.066434658 0.046465949 0.092226393 0.060611631 -388.65998 0 1167200 -388.65998 -388.65998 -0.0015702707 -0.00085862661 -0.0028294257 -0.0010227599 -388.65998 0 1167300 -388.65998 -388.65998 1.7926308e-05 7.6708893e-06 1.9654937e-05 2.6453098e-05 -388.65998 0 1167400 -388.65998 -388.65998 -1.7553869e-08 1.2449139e-08 2.6665606e-08 -9.1776353e-08 -388.65998 0 1167500 -388.65998 -388.65998 -1.5977149e-08 -1.4685233e-08 -5.3888216e-09 -2.7857392e-08 -388.65998 0 Loop time of 0.735781 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654882222 -388.659977302 -388.659977302 Force two-norm initial, final = 0.522589 4.70091e-11 Force max component initial, final = 0.442701 3.32296e-11 Final line search alpha, max atom move = 1 3.32296e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60235 | 0.60235 | 0.60235 | 0.0 | 81.87 Neigh | 0.036297 | 0.036297 | 0.036297 | 0.0 | 4.93 Comm | 0.024715 | 0.024715 | 0.024715 | 0.0 | 3.36 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.12 Other | | 0.0713 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 115 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167500 -388.62781 -388.62781 185.00024 288.36581 -13.382298 280.01723 -388.62781 0 1167600 -388.63125 -388.63125 -1.7606053 -1.2448868 -0.96674314 -3.070186 -388.63125 0 1167700 -388.63137 -388.63137 -1.3329625 -3.731477 -2.4646877 2.1972772 -388.63137 0 1167800 -388.63137 -388.63137 -0.11389893 0.63701724 -0.24483269 -0.73388134 -388.63137 0 1167900 -388.63137 -388.63137 0.0011490271 -0.043049251 0.054183975 -0.0076876428 -388.63137 0 1168000 -388.63137 -388.63137 0.00035277136 -0.00021364924 0.00053801496 0.00073394837 -388.63137 0 1168100 -388.63137 -388.63137 -0.0010686453 -0.0015403709 -0.00087624608 -0.00078931879 -388.63137 0 1168171 -388.63137 -388.63137 -2.1503438e-05 -9.9404604e-06 2.0975452e-05 -7.5545306e-05 -388.63137 0 Loop time of 0.44545 on 1 procs for 671 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627809186 -388.631368496 -388.631368496 Force two-norm initial, final = 0.496134 9.9607e-08 Force max component initial, final = 0.344289 9.01963e-08 Final line search alpha, max atom move = 1 9.01963e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36355 | 0.36355 | 0.36355 | 0.0 | 81.61 Neigh | 0.023635 | 0.023635 | 0.023635 | 0.0 | 5.31 Comm | 0.015017 | 0.015017 | 0.015017 | 0.0 | 3.37 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.12 Other | | 0.0426 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168171 -388.61705 -388.61705 250.62087 358.37504 5.4093512 388.07823 -388.61705 0 1168200 -388.61951 -388.61951 -9.65996 -7.100827 -18.976954 -2.9020988 -388.61951 0 1168300 -388.62038 -388.62038 -7.6621128 -7.3304407 -10.371165 -5.2847323 -388.62038 0 1168400 -388.62038 -388.62038 0.11497727 0.1666135 0.21599921 -0.03768089 -388.62038 0 1168500 -388.62038 -388.62038 -0.082129793 -0.053787308 -0.20573647 0.013134396 -388.62038 0 1168600 -388.62038 -388.62038 -0.087395943 -0.21176045 -0.040196564 -0.010230814 -388.62038 0 1168700 -388.62038 -388.62038 -0.0047233408 -0.0087304762 -0.0087078558 0.0032683097 -388.62038 0 1168800 -388.62038 -388.62038 -0.0027392424 -0.0022336338 -0.0028198263 -0.0031642672 -388.62038 0 1168803 -388.62038 -388.62038 0.002291162 0.0020687647 0.0025083542 0.0022963671 -388.62038 0 Loop time of 0.442454 on 1 procs for 632 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617046628 -388.620381602 -388.620381602 Force two-norm initial, final = 0.640388 4.78397e-06 Force max component initial, final = 0.463621 2.99956e-06 Final line search alpha, max atom move = 1 2.99956e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35538 | 0.35538 | 0.35538 | 0.0 | 80.32 Neigh | 0.028265 | 0.028265 | 0.028265 | 0.0 | 6.39 Comm | 0.01532 | 0.01532 | 0.01532 | 0.0 | 3.46 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.12 Other | | 0.04281 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14224 ave 14224 max 14224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14224 Ave neighs/atom = 122.621 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168803 -388.61707 -388.61707 90.261855 64.304598 -7.7791602 214.26013 -388.61707 0 1168900 -388.61801 -388.61801 -8.8741531 -5.6304763 -13.914589 -7.0773941 -388.61801 0 1169000 -388.61805 -388.61805 -1.3335038 -1.4265982 -0.87956128 -1.694352 -388.61805 0 1169100 -388.61806 -388.61806 0.81330697 1.0679897 0.25175983 1.1201714 -388.61806 0 1169200 -388.61806 -388.61806 -0.14050203 -0.14850367 -0.14669754 -0.12630488 -388.61806 0 1169300 -388.61806 -388.61806 -0.13578802 -0.27087227 -0.075379135 -0.061112662 -388.61806 0 1169400 -388.61806 -388.61806 -0.036265125 -0.041589828 -0.038900564 -0.028304982 -388.61806 0 1169500 -388.61806 -388.61806 -0.010737557 -0.0099641758 -0.012453088 -0.0097954063 -388.61806 0 1169600 -388.61806 -388.61806 -0.0014161349 -0.0016197126 -0.0010279088 -0.0016007834 -388.61806 0 1169700 -388.61806 -388.61806 1.8795555e-05 1.181522e-05 2.6996559e-05 1.7574886e-05 -388.61806 0 1169800 -388.61806 -388.61806 -2.6620965e-07 3.0502851e-07 -9.5623823e-07 -1.4741923e-07 -388.61806 0 1169805 -388.61806 -388.61806 -1.0922818e-06 -9.1983886e-06 2.0589045e-05 -1.4667502e-05 -388.61806 0 Loop time of 0.666057 on 1 procs for 1002 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617065211 -388.618056419 -388.618056419 Force two-norm initial, final = 0.271087 3.23515e-08 Force max component initial, final = 0.256144 2.46279e-08 Final line search alpha, max atom move = 1 2.46279e-08 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54847 | 0.54847 | 0.54847 | 0.0 | 82.35 Neigh | 0.028683 | 0.028683 | 0.028683 | 0.0 | 4.31 Comm | 0.022536 | 0.022536 | 0.022536 | 0.0 | 3.38 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.13 Other | | 0.06536 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169805 -388.61934 -388.61934 50.664325 12.465737 0.54336554 138.98387 -388.61934 0 1169900 -388.61964 -388.61964 -2.9651862 -17.584859 13.178442 -4.4891412 -388.61964 0 1170000 -388.61966 -388.61966 -0.032715094 0.21265248 -0.2927033 -0.018094459 -388.61966 0 1170100 -388.61966 -388.61966 0.025087149 0.12842896 0.21919519 -0.2723627 -388.61966 0 1170200 -388.61966 -388.61966 -0.064816316 -0.046831129 -0.07702375 -0.07059407 -388.61966 0 1170300 -388.61966 -388.61966 7.7077817e-05 -0.0018436891 0.0015709559 0.00050396669 -388.61966 0 1170400 -388.61966 -388.61966 6.1718261e-05 6.3194908e-05 7.2141145e-05 4.9818729e-05 -388.61966 0 1170500 -388.61966 -388.61966 4.5548458e-07 1.8361138e-06 -8.4485484e-07 3.7519474e-07 -388.61966 0 1170600 -388.61966 -388.61966 2.7500513e-07 3.3475374e-07 3.3427148e-07 1.5599016e-07 -388.61966 0 1170700 -388.61966 -388.61966 -1.8805934e-08 1.9603636e-08 -1.137671e-08 -6.4644729e-08 -388.61966 0 1170760 -388.61966 -388.61966 -5.9920159e-09 -5.4097036e-10 3.4826214e-09 -2.0917699e-08 -388.61966 0 Loop time of 0.686532 on 1 procs for 955 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 = -388.619342015 -388.619662261 -388.619662261 Force two-norm initial, final = 0.167524 3.4072e-11 Force max component initial, final = 0.166223 2.50136e-11 Final line search alpha, max atom move = 1 2.50136e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57006 | 0.57006 | 0.57006 | 0.0 | 83.03 Neigh | 0.022466 | 0.022466 | 0.022466 | 0.0 | 3.27 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 3.31 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.13 Other | | 0.07021 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170760 -388.62344 -388.62344 -30.29245 -47.244041 16.559566 -60.192873 -388.62344 0 1170800 -388.62367 -388.62367 -0.4283898 0.45893983 1.198785 -2.9428942 -388.62367 0 1170900 -388.62369 -388.62369 -0.17304409 0.71047457 0.0080578867 -1.2376647 -388.62369 0 1171000 -388.62369 -388.62369 -0.11696025 -0.23177816 0.046702718 -0.1658053 -388.62369 0 1171100 -388.62369 -388.62369 -0.056537469 -0.10182636 -0.028366099 -0.039419951 -388.62369 0 1171200 -388.62369 -388.62369 0.041461565 0.013806424 -0.036576193 0.14715446 -388.62369 0 1171266 -388.62369 -388.62369 0.0093871435 0.0071179822 0.01806297 0.0029804788 -388.62369 0 Loop time of 0.346122 on 1 procs for 506 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623438495 -388.623693479 -388.623693479 Force two-norm initial, final = 0.100371 3.61445e-05 Force max component initial, final = 0.0720134 2.16061e-05 Final line search alpha, max atom move = 1 2.16061e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28713 | 0.28713 | 0.28713 | 0.0 | 82.96 Neigh | 0.013471 | 0.013471 | 0.013471 | 0.0 | 3.89 Comm | 0.011384 | 0.011384 | 0.011384 | 0.0 | 3.29 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.13 Other | | 0.03358 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171266 -388.63133 -388.63133 -204.08328 -302.6589 36.61076 -346.20169 -388.63133 0 1171300 -388.63394 -388.63394 39.889853 63.129699 67.921715 -11.381856 -388.63394 0 1171400 -388.63441 -388.63441 11.634898 38.060162 -4.8170707 1.6616022 -388.63441 0 1171500 -388.63458 -388.63458 -2.0377493 -2.0551558 -2.3184532 -1.739639 -388.63458 0 1171600 -388.63472 -388.63472 -19.085576 -22.51542 -15.828267 -18.913041 -388.63472 0 1171700 -388.63472 -388.63472 -0.046793979 -0.14712732 -0.18524068 0.19198606 -388.63472 0 1171800 -388.63472 -388.63472 0.00085396564 -0.0022386769 -0.0044209507 0.0092215245 -388.63472 0 1171900 -388.63472 -388.63472 0.008953709 0.011227676 0.0085461235 0.0070873275 -388.63472 0 1172000 -388.63472 -388.63472 -2.3572681e-06 4.7902894e-05 -1.784067e-05 -3.7134028e-05 -388.63472 0 1172100 -388.63472 -388.63472 6.5719654e-11 -3.4140969e-09 5.7131279e-08 -5.3520023e-08 -388.63472 0 1172200 -388.63472 -388.63472 5.2029642e-09 3.2040084e-08 3.1043628e-09 -1.9535554e-08 -388.63472 0 1172300 -388.63472 -388.63472 1.9762838e-08 1.1378801e-08 1.5753806e-08 3.2155905e-08 -388.63472 0 1172400 -388.63472 -388.63472 -5.7528776e-09 -6.7081643e-09 -1.2442216e-09 -9.3062468e-09 -388.63472 0 1172500 -388.63472 -388.63472 -9.6308676e-10 -8.2169459e-10 -2.7576061e-10 -1.7918051e-09 -388.63472 0 1172502 -388.63472 -388.63472 2.0649318e-09 2.1959471e-09 -3.8553052e-10 4.3843788e-09 -388.63472 0 Loop time of 0.871423 on 1 procs for 1236 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 = -388.631329948 -388.634723379 -388.634723379 Force two-norm initial, final = 0.560088 6.03913e-12 Force max component initial, final = 0.414128 5.24536e-12 Final line search alpha, max atom move = 1 5.24536e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69156 | 0.69156 | 0.69156 | 0.0 | 79.36 Neigh | 0.067487 | 0.067487 | 0.067487 | 0.0 | 7.74 Comm | 0.029695 | 0.029695 | 0.029695 | 0.0 | 3.41 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.03 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.12 Other | | 0.08136 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 211 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172502 -388.66278 -388.66278 -141.10381 -234.19975 19.225265 -208.33696 -388.66278 0 1172600 -388.66802 -388.66802 43.919922 34.325262 7.3996101 90.034893 -388.66802 0 1172700 -388.66851 -388.66851 0.51185699 0.93979421 -0.69631368 1.2920904 -388.66851 0 1172800 -388.66852 -388.66852 1.3989634 1.9461897 0.91297509 1.3377254 -388.66852 0 1172900 -388.66852 -388.66852 -0.17400339 -0.2137859 0.00078682263 -0.30901111 -388.66852 0 1173000 -388.66852 -388.66852 -0.18102789 -0.060621269 -0.097001882 -0.38546053 -388.66852 0 1173100 -388.66852 -388.66852 -0.17158969 -0.14908629 -0.1772378 -0.18844499 -388.66852 0 1173200 -388.66852 -388.66852 -0.047684236 -0.072662873 0.0057121495 -0.076101983 -388.66852 0 1173300 -388.66852 -388.66852 0.0078479067 -0.028405058 -0.023075175 0.075023952 -388.66852 0 1173400 -388.66852 -388.66852 0.0028241069 -0.026912894 0.0055122161 0.029872999 -388.66852 0 1173500 -388.66852 -388.66852 0.00016478561 9.0508197e-05 0.000164692 0.00023915664 -388.66852 0 1173600 -388.66852 -388.66852 -5.0339663e-06 -2.8186026e-06 -4.6365296e-06 -7.6467665e-06 -388.66852 0 1173670 -388.66852 -388.66852 9.0475991e-08 8.7273461e-08 9.8945929e-08 8.5208583e-08 -388.66852 0 Loop time of 0.814983 on 1 procs for 1168 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 = -388.662776535 -388.668522397 -388.668522397 Force two-norm initial, final = 0.3926 1.98176e-10 Force max component initial, final = 0.279805 1.18043e-10 Final line search alpha, max atom move = 1 1.18043e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65439 | 0.65439 | 0.65439 | 0.0 | 80.30 Neigh | 0.055062 | 0.055062 | 0.055062 | 0.0 | 6.76 Comm | 0.027508 | 0.027508 | 0.027508 | 0.0 | 3.38 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.12 Other | | 0.07683 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14236 ave 14236 max 14236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14236 Ave neighs/atom = 122.724 Neighbor list builds = 162 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173670 -388.71595 -388.71595 -141.77682 -138.72538 4.8063874 -291.41147 -388.71595 0 1173700 -388.7205 -388.7205 35.698611 0.84641916 -83.651509 189.90092 -388.7205 0 1173800 -388.72128 -388.72128 7.5587074 12.955669 12.198141 -2.4776885 -388.72128 0 1173900 -388.72134 -388.72134 2.2509678 -3.3076975 4.7006388 5.3599621 -388.72134 0 1174000 -388.72134 -388.72134 0.15662002 -0.33756815 0.20510069 0.60232752 -388.72134 0 1174100 -388.72134 -388.72134 -0.11887361 -0.042006613 -0.27811797 -0.036496256 -388.72134 0 1174200 -388.72134 -388.72134 -0.028521277 -0.0687525 -0.004699019 -0.012112311 -388.72134 0 1174300 -388.72134 -388.72134 -0.060680521 -0.010822513 -0.16686404 -0.0043550072 -388.72134 0 1174400 -388.72134 -388.72134 -0.14708873 0.080762043 -0.22788422 -0.29414402 -388.72134 0 1174500 -388.72134 -388.72134 -0.0025952307 -0.017213548 0.0039410206 0.0054868349 -388.72134 0 1174517 -388.72134 -388.72134 -0.0030518905 -0.0036185709 -0.0017225872 -0.0038145135 -388.72134 0 Loop time of 0.576858 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.715949975 -388.721339137 -388.721339137 Force two-norm initial, final = 0.41239 8.63983e-06 Force max component initial, final = 0.347781 4.55329e-06 Final line search alpha, max atom move = 1 4.55329e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46301 | 0.46301 | 0.46301 | 0.0 | 80.26 Neigh | 0.039989 | 0.039989 | 0.039989 | 0.0 | 6.93 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 3.38 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.11 Other | | 0.05354 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174517 -388.7859 -388.7859 -203.75575 -163.037 -47.745435 -400.48483 -388.7859 0 1174600 -388.79151 -388.79151 -44.202568 -99.396083 11.460575 -44.672197 -388.79151 0 1174700 -388.79159 -388.79159 -0.43158536 -0.39830662 -0.41868465 -0.47776482 -388.79159 0 1174800 -388.7916 -388.7916 -0.0081122093 -0.074795971 0.0022924435 0.0481669 -388.7916 0 1174900 -388.7916 -388.7916 -0.00052481965 -0.0083953349 0.00064109318 0.0061797828 -388.7916 0 1175000 -388.7916 -388.7916 -8.6956826e-06 2.1998895e-05 -0.00011096241 6.2876467e-05 -388.7916 0 1175013 -388.7916 -388.7916 1.6489804e-05 -0.00024257828 0.00044958278 -0.00015753509 -388.7916 0 Loop time of 0.521593 on 1 procs for 496 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 = -388.785904238 -388.791595591 -388.791595591 Force two-norm initial, final = 0.551163 7.85738e-07 Force max component initial, final = 0.477599 5.35749e-07 Final line search alpha, max atom move = 1 5.35749e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40931 | 0.40931 | 0.40931 | 0.0 | 78.47 Neigh | 0.022924 | 0.022924 | 0.022924 | 0.0 | 4.40 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 4.36 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.08 Other | | 0.06608 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175013 -388.86939 -388.86939 -278.97578 -214.36265 -119.20526 -503.35943 -388.86939 0 1175100 -388.87612 -388.87612 -7.7086147 -4.8820924 10.772416 -29.016167 -388.87612 0 1175200 -388.87621 -388.87621 0.19042623 -0.59574295 1.5493933 -0.38237164 -388.87621 0 1175300 -388.87621 -388.87621 -0.31486291 -0.26861756 -0.17165048 -0.50432067 -388.87621 0 1175400 -388.87621 -388.87621 -0.2534925 1.9666441 -1.6379016 -1.08922 -388.87621 0 1175500 -388.87621 -388.87621 3.543597e-05 0.023867122 -0.0066345833 -0.017126231 -388.87621 0 1175600 -388.87621 -388.87621 -0.00050418889 0.0086393753 -0.00094108502 -0.009210857 -388.87621 0 1175649 -388.87621 -388.87621 -0.030749919 -0.029450539 -0.03126292 -0.031536298 -388.87621 0 Loop time of 0.498139 on 1 procs for 636 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.869388488 -388.87621253 -388.87621253 Force two-norm initial, final = 0.704141 6.42673e-05 Force max component initial, final = 0.599908 3.75842e-05 Final line search alpha, max atom move = 1 3.75842e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37325 | 0.37325 | 0.37325 | 0.0 | 74.93 Neigh | 0.067001 | 0.067001 | 0.067001 | 0.0 | 13.45 Comm | 0.016296 | 0.016296 | 0.016296 | 0.0 | 3.27 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.11 Other | | 0.04092 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 146 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175649 -388.96698 -388.96698 -383.56795 -348.31762 -167.00309 -635.38314 -388.96698 0 1175700 -388.97626 -388.97626 30.287652 61.368218 34.417967 -4.9232294 -388.97626 0 1175800 -388.97725 -388.97725 49.11088 44.553818 90.473515 12.305308 -388.97725 0 1175900 -388.97735 -388.97735 -5.2743506 -4.3302285 -5.1794558 -6.3133676 -388.97735 0 1176000 -388.97736 -388.97736 -0.29371691 -0.28498517 -0.33871988 -0.25744567 -388.97736 0 1176100 -388.97736 -388.97736 0.040094687 0.042327925 0.03965215 0.038303985 -388.97736 0 1176200 -388.97736 -388.97736 -3.7808888e-05 -0.00016008053 -4.82383e-05 9.4892163e-05 -388.97736 0 1176300 -388.97736 -388.97736 2.133837e-05 4.6771229e-05 3.7943836e-05 -2.0699954e-05 -388.97736 0 1176373 -388.97736 -388.97736 -2.6525059e-08 2.6992623e-08 8.4942742e-08 -1.9151054e-07 -388.97736 0 Loop time of 0.51399 on 1 procs for 724 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966979358 -388.97735646 -388.97735646 Force two-norm initial, final = 0.925265 1.69281e-09 Force max component initial, final = 0.756743 4.18802e-10 Final line search alpha, max atom move = 1 4.18802e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40774 | 0.40774 | 0.40774 | 0.0 | 79.33 Neigh | 0.041183 | 0.041183 | 0.041183 | 0.0 | 8.01 Comm | 0.017306 | 0.017306 | 0.017306 | 0.0 | 3.37 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.12 Other | | 0.04701 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176373 -389.08523 -389.08523 -414.88986 -262.75405 -114.42055 -867.49496 -389.08523 0 1176400 -389.09477 -389.09477 20.61618 -30.703647 6.5791183 85.973069 -389.09477 0 1176500 -389.09618 -389.09618 -8.063619 -2.8442964 2.849709 -24.196269 -389.09618 0 1176600 -389.0963 -389.0963 -0.091797746 0.45850311 -0.036920249 -0.6969761 -389.0963 0 1176700 -389.0963 -389.0963 -0.0045984312 0.011929721 -0.010422434 -0.015302581 -389.0963 0 1176800 -389.0963 -389.0963 -0.03084561 0.023828322 -0.073040218 -0.043324934 -389.0963 0 1176900 -389.0963 -389.0963 -5.456797e-05 -0.00030269738 -0.00010364997 0.00024264344 -389.0963 0 1176950 -389.0963 -389.0963 -0.00029607396 -0.0019453689 0.00064655288 0.00041059413 -389.0963 0 Loop time of 0.416325 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085232055 -389.096298534 -389.096298534 Force two-norm initial, final = 1.12794 2.49316e-06 Force max component initial, final = 1.03221 2.31278e-06 Final line search alpha, max atom move = 1 2.31278e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31911 | 0.31911 | 0.31911 | 0.0 | 76.65 Neigh | 0.045938 | 0.045938 | 0.045938 | 0.0 | 11.03 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 3.49 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.13 Other | | 0.0361 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 148 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176950 -389.20894 -389.20894 -355.76529 -149.58335 -147.15805 -770.55446 -389.20894 0 1177000 -389.21743 -389.21743 -65.785314 -103.96759 -63.695002 -29.693351 -389.21743 0 1177100 -389.21768 -389.21768 -0.49491179 -1.3908338 0.54582515 -0.63972669 -389.21768 0 1177200 -389.21768 -389.21768 0.57236836 1.5370356 -0.013105468 0.19317498 -389.21768 0 1177300 -389.21768 -389.21768 0.14273585 0.059387858 0.35815165 0.010668034 -389.21768 0 1177400 -389.21768 -389.21768 0.0077830959 0.0092270909 0.0072018449 0.0069203518 -389.21768 0 1177500 -389.21768 -389.21768 5.2408513e-06 -1.1002466e-05 3.444766e-05 -7.7226408e-06 -389.21768 0 1177532 -389.21768 -389.21768 4.9393967e-05 1.08833e-05 0.00010339938 3.3899218e-05 -389.21768 0 Loop time of 0.40137 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.208938603 -389.217679151 -389.217679151 Force two-norm initial, final = 0.995452 1.34389e-07 Force max component initial, final = 0.916154 1.22873e-07 Final line search alpha, max atom move = 1 1.22873e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31751 | 0.31751 | 0.31751 | 0.0 | 79.11 Neigh | 0.034343 | 0.034343 | 0.034343 | 0.0 | 8.56 Comm | 0.013803 | 0.013803 | 0.013803 | 0.0 | 3.44 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.13 Other | | 0.03511 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 107 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177532 -389.32281 -389.32281 -263.62839 -81.132576 -97.262721 -612.48988 -389.32281 0 1177600 -389.32884 -389.32884 -0.11755784 17.086162 -10.666955 -6.7718803 -389.32884 0 1177700 -389.32899 -389.32899 -1.3404946 -3.7753354 0.97388491 -1.2200333 -389.32899 0 1177800 -389.32899 -389.32899 -0.080415061 0.18974652 -0.20681302 -0.22417868 -389.32899 0 1177900 -389.32899 -389.32899 -0.10941759 -0.0850202 -0.29435793 0.051125375 -389.32899 0 1178000 -389.32899 -389.32899 -0.090029145 -0.25915382 0.028702608 -0.039636223 -389.32899 0 1178100 -389.32899 -389.32899 0.0066631287 0.0004318481 0.020949133 -0.0013915947 -389.32899 0 1178111 -389.32899 -389.32899 -0.0090786461 -0.013936654 -0.0079295111 -0.0053697737 -389.32899 0 Loop time of 0.421164 on 1 procs for 579 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322809344 -389.328990873 -389.328990873 Force two-norm initial, final = 0.790205 2.72996e-05 Force max component initial, final = 0.727801 1.65503e-05 Final line search alpha, max atom move = 1 1.65503e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33419 | 0.33419 | 0.33419 | 0.0 | 79.35 Neigh | 0.034654 | 0.034654 | 0.034654 | 0.0 | 8.23 Comm | 0.014041 | 0.014041 | 0.014041 | 0.0 | 3.33 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.03766 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178111 -389.41697 -389.41697 -203.80986 -58.875224 -86.37566 -466.1787 -389.41697 0 1178200 -389.42114 -389.42114 8.2989271 16.863646 -0.61873515 8.6518699 -389.42114 0 1178300 -389.42119 -389.42119 -0.62293951 0.13323206 -0.98379642 -1.0182541 -389.42119 0 1178400 -389.42119 -389.42119 -0.7512073 -1.2961438 -0.40884301 -0.54863512 -389.42119 0 1178500 -389.42119 -389.42119 -0.55906314 -0.5621871 0.11551843 -1.2305207 -389.42119 0 1178592 -389.42119 -389.42119 0.0040195804 -0.0040588551 0.018374204 -0.0022566073 -389.42119 0 Loop time of 0.34 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41697131 -389.421193345 -389.421193345 Force two-norm initial, final = 0.609835 2.26864e-05 Force max component initial, final = 0.553719 2.18182e-05 Final line search alpha, max atom move = 1 2.18182e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27272 | 0.27272 | 0.27272 | 0.0 | 80.21 Neigh | 0.025267 | 0.025267 | 0.025267 | 0.0 | 7.43 Comm | 0.011263 | 0.011263 | 0.011263 | 0.0 | 3.31 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.13 Other | | 0.03024 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178592 -389.48797 -389.48797 -132.4316 -15.851221 -104.06481 -277.37877 -389.48797 0 1178600 -389.48957 -389.48957 12.665924 45.732409 7.5932811 -15.327917 -389.48957 0 1178700 -389.49003 -389.49003 -18.066462 -17.941273 -22.07673 -14.181384 -389.49003 0 1178800 -389.49003 -389.49003 0.59959356 0.88968115 0.60431554 0.30478399 -389.49003 0 1178900 -389.49003 -389.49003 0.22280726 0.089501499 0.17243782 0.40648247 -389.49003 0 1179000 -389.49003 -389.49003 -0.49693002 -0.56987377 -0.54684841 -0.37406788 -389.49003 0 1179100 -389.49003 -389.49003 -0.02851599 -0.023577562 -0.033132478 -0.028837929 -389.49003 0 1179200 -389.49003 -389.49003 -0.029404775 -0.028710185 -0.033244004 -0.026260137 -389.49003 0 1179300 -389.49003 -389.49003 -0.00026620704 -0.025597194 0.0078743839 0.016924189 -389.49003 0 1179400 -389.49003 -389.49003 2.1871819e-05 -0.00012543545 0.001220039 -0.0010289881 -389.49003 0 1179500 -389.49003 -389.49003 4.0072673e-05 -3.9652277e-05 4.7211448e-05 0.00011265885 -389.49003 0 1179600 -389.49003 -389.49003 -5.883656e-07 2.0437515e-07 -8.1861621e-07 -1.1508557e-06 -389.49003 0 1179626 -389.49003 -389.49003 -6.9204186e-08 1.2649164e-07 -1.7669976e-07 -1.5740443e-07 -389.49003 0 Loop time of 0.696744 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 = -389.487965111 -389.490033756 -389.490033756 Force two-norm initial, final = 0.387501 4.11885e-10 Force max component initial, final = 0.329353 2.09782e-10 Final line search alpha, max atom move = 1 2.09782e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58679 | 0.58679 | 0.58679 | 0.0 | 84.22 Neigh | 0.020028 | 0.020028 | 0.020028 | 0.0 | 2.87 Comm | 0.021878 | 0.021878 | 0.021878 | 0.0 | 3.14 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.13 Other | | 0.06697 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179626 -389.52808 -389.52808 -63.5322 61.541884 -37.058861 -215.07962 -389.52808 0 1179700 -389.52873 -389.52873 -6.3948554 -4.7753119 -13.668357 -0.74089731 -389.52873 0 1179800 -389.52874 -389.52874 0.13529959 0.30624102 0.39603654 -0.2963788 -389.52874 0 1179900 -389.52874 -389.52874 0.37878465 0.25783063 0.75299578 0.12552753 -389.52874 0 1180000 -389.52874 -389.52874 -0.077879539 -0.20710944 -0.18572115 0.15919197 -389.52874 0 1180100 -389.52874 -389.52874 -0.011347875 -0.010073905 -0.011692198 -0.012277522 -389.52874 0 1180135 -389.52874 -389.52874 0.0013935894 0.0028861219 -0.00023253003 0.0015271764 -389.52874 0 Loop time of 0.339847 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.528083127 -389.528736257 -389.528736257 Force two-norm initial, final = 0.28103 3.92167e-06 Force max component initial, final = 0.255324 3.42521e-06 Final line search alpha, max atom move = 1 3.42521e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2814 | 0.2814 | 0.2814 | 0.0 | 82.80 Neigh | 0.015375 | 0.015375 | 0.015375 | 0.0 | 4.52 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 3.24 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.13 Other | | 0.03154 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180135 -389.53271 -389.53271 53.695223 86.321594 30.924008 43.840067 -389.53271 0 1180200 -389.5328 -389.5328 0.2789606 0.18569073 0.36886911 0.28232197 -389.5328 0 1180300 -389.5328 -389.5328 0.0020717868 -0.0010550836 0.0076690208 -0.00039857677 -389.5328 0 1180400 -389.5328 -389.5328 0.01864313 0.016428624 0.020532139 0.018968628 -389.5328 0 1180459 -389.5328 -389.5328 7.9236928e-05 3.2728828e-05 -7.0624322e-05 0.00027560628 -389.5328 0 Loop time of 0.207428 on 1 procs for 324 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.532712983 -389.532800748 -389.532800748 Force two-norm initial, final = 0.126042 9.0779e-07 Force max component initial, final = 0.102464 3.27167e-07 Final line search alpha, max atom move = 1 3.27167e-07 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17893 | 0.17893 | 0.17893 | 0.0 | 86.26 Neigh | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.73 Comm | 0.006412 | 0.006412 | 0.006412 | 0.0 | 3.09 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.13 Other | | 0.02025 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180459 -389.50625 -389.50625 76.509881 45.213044 49.804578 134.51202 -389.50625 0 1180500 -389.50686 -389.50686 4.0205876 -2.3015555 3.7074747 10.655844 -389.50686 0 1180600 -389.50688 -389.50688 1.2848273 2.3677694 -0.77428671 2.2609994 -389.50688 0 1180700 -389.50688 -389.50688 1.9829999 1.115088 1.4699227 3.3639891 -389.50688 0 1180800 -389.50688 -389.50688 1.177945 0.092557404 1.7211949 1.7200828 -389.50688 0 1180900 -389.50689 -389.50689 0.61004211 0.79122789 0.91724274 0.12165568 -389.50689 0 1181000 -389.50689 -389.50689 0.55276768 0.79318163 0.51505137 0.35007005 -389.50689 0 1181100 -389.50689 -389.50689 0.25543078 0.20007156 0.12481148 0.44140931 -389.50689 0 1181200 -389.50689 -389.50689 0.14241973 0.2207911 0.16814412 0.038323978 -389.50689 0 1181300 -389.50689 -389.50689 0.0011393188 -0.0067812856 0.0095747751 0.00062446702 -389.50689 0 1181400 -389.50689 -389.50689 1.316761e-05 3.9206661e-05 -1.252303e-05 1.2819199e-05 -389.50689 0 1181500 -389.50689 -389.50689 2.8497531e-06 2.8209173e-06 2.5443419e-06 3.184e-06 -389.50689 0 1181600 -389.50689 -389.50689 3.8717324e-10 7.7609075e-09 5.2406031e-09 -1.1839991e-08 -389.50689 0 1181700 -389.50689 -389.50689 -2.4978003e-09 1.7861675e-09 -2.7839535e-10 -9.001173e-09 -389.50689 0 1181723 -389.50689 -389.50689 -2.2905526e-09 -3.0612617e-09 1.7851856e-09 -5.5955817e-09 -389.50689 0 Loop time of 0.804035 on 1 procs for 1264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.506248074 -389.506886689 -389.506886689 Force two-norm initial, final = 0.203893 9.00792e-12 Force max component initial, final = 0.159676 6.64238e-12 Final line search alpha, max atom move = 1 6.64238e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68824 | 0.68824 | 0.68824 | 0.0 | 85.60 Neigh | 0.011236 | 0.011236 | 0.011236 | 0.0 | 1.40 Comm | 0.025329 | 0.025329 | 0.025329 | 0.0 | 3.15 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.03 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.13 Other | | 0.07797 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181723 -389.4576 -389.4576 105.20087 10.858736 72.378346 232.36554 -389.4576 0 1181800 -389.45888 -389.45888 15.751606 18.020306 10.754101 18.480411 -389.45888 0 1181900 -389.45889 -389.45889 -0.28383108 -0.62202153 0.632073 -0.86154472 -389.45889 0 1182000 -389.45889 -389.45889 -0.27055633 0.39692901 -0.31340568 -0.89519232 -389.45889 0 1182100 -389.45889 -389.45889 0.13658012 0.21861789 0.046933818 0.14418865 -389.45889 0 1182200 -389.45889 -389.45889 -0.062552682 -0.055231101 -0.071432395 -0.060994552 -389.45889 0 1182300 -389.45889 -389.45889 1.0252227e-05 0.0001110767 -0.00026898758 0.00018866756 -389.45889 0 1182400 -389.45889 -389.45889 8.3190782e-08 -1.9181628e-06 5.6125823e-07 1.6064769e-06 -389.45889 0 1182500 -389.45889 -389.45889 8.1466788e-09 -2.1725391e-07 -1.8729272e-07 4.2898667e-07 -389.45889 0 1182571 -389.45889 -389.45889 -4.6501372e-09 -1.1831406e-08 8.8858877e-09 -1.1004894e-08 -389.45889 0 Loop time of 0.58317 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457602286 -389.458888619 -389.458888619 Force two-norm initial, final = 0.320496 2.38778e-11 Force max component initial, final = 0.275866 1.40496e-11 Final line search alpha, max atom move = 1 1.40496e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49192 | 0.49192 | 0.49192 | 0.0 | 84.35 Neigh | 0.013776 | 0.013776 | 0.013776 | 0.0 | 2.36 Comm | 0.018682 | 0.018682 | 0.018682 | 0.0 | 3.20 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.13 Other | | 0.0579 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182571 -389.39544 -389.39544 134.56717 -22.451189 91.198223 334.95446 -389.39544 0 1182600 -389.39721 -389.39721 -4.001555 -1.2545507 -7.1929444 -3.55717 -389.39721 0 1182700 -389.39734 -389.39734 0.07344049 0.31719366 -0.021287096 -0.075585095 -389.39734 0 1182800 -389.39734 -389.39734 0.24928742 0.65090721 -0.15962158 0.25657663 -389.39734 0 1182900 -389.39734 -389.39734 0.0079398902 -0.028410374 0.046156139 0.0060739062 -389.39734 0 1183000 -389.39734 -389.39734 -0.0014468011 -0.00070110875 -0.0021682611 -0.0014710334 -389.39734 0 1183100 -389.39734 -389.39734 -0.0003303155 -0.00030267228 -0.0003636861 -0.00032458812 -389.39734 0 1183200 -389.39734 -389.39734 -4.0680032e-06 -4.6329801e-06 -3.7694619e-06 -3.8015676e-06 -389.39734 0 1183251 -389.39734 -389.39734 1.4767651e-08 1.030126e-08 2.5079373e-08 8.9223185e-09 -389.39734 0 Loop time of 0.460377 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395441511 -389.397336986 -389.397336986 Force two-norm initial, final = 0.443425 2.48891e-10 Force max component initial, final = 0.39772 7.12166e-11 Final line search alpha, max atom move = 1 7.12166e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38147 | 0.38147 | 0.38147 | 0.0 | 82.86 Neigh | 0.01938 | 0.01938 | 0.01938 | 0.0 | 4.21 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 3.25 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.12 Other | | 0.0439 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183251 -389.32912 -389.32912 128.57282 -52.840857 77.235321 361.32398 -389.32912 0 1183300 -389.33096 -389.33096 10.461042 12.95314 13.045745 5.3842408 -389.33096 0 1183400 -389.33105 -389.33105 -0.63444688 -0.78134548 -0.6126761 -0.50931906 -389.33105 0 1183500 -389.33105 -389.33105 -0.03465539 0.027699758 -0.095422319 -0.03624361 -389.33105 0 1183600 -389.33105 -389.33105 -0.035707578 -0.16709253 -0.022744004 0.0827138 -389.33105 0 1183700 -389.33105 -389.33105 -0.087097376 -0.1957894 -0.086622593 0.021119868 -389.33105 0 1183800 -389.33105 -389.33105 0.031230279 0.025861128 0.049102101 0.018727607 -389.33105 0 1183900 -389.33105 -389.33105 -0.0010979056 -0.0057528687 -0.025789743 0.028248895 -389.33105 0 1184000 -389.33105 -389.33105 -8.2956731e-05 0.0027650513 -0.0042363194 0.0012223979 -389.33105 0 1184100 -389.33105 -389.33105 -8.9794446e-07 -4.4390994e-05 4.4140268e-05 -2.4431077e-06 -389.33105 0 1184200 -389.33105 -389.33105 6.8764305e-08 5.9378975e-08 7.4070562e-08 7.2843378e-08 -389.33105 0 1184300 -389.33105 -389.33105 -1.7321555e-09 -4.417506e-10 -2.4250894e-09 -2.3296266e-09 -389.33105 0 1184336 -389.33105 -389.33105 -7.8392535e-09 -7.933548e-09 -6.1956541e-09 -9.3885584e-09 -389.33105 0 Loop time of 0.698551 on 1 procs for 1085 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329119917 -389.331049389 -389.331049389 Force two-norm initial, final = 0.471039 1.75143e-11 Force max component initial, final = 0.429115 1.11484e-11 Final line search alpha, max atom move = 1 1.11484e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58883 | 0.58883 | 0.58883 | 0.0 | 84.29 Neigh | 0.020943 | 0.020943 | 0.020943 | 0.0 | 3.00 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 3.14 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.13 Other | | 0.0658 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184336 -389.26564 -389.26564 105.22541 -72.109978 58.521798 329.26442 -389.26564 0 1184400 -389.26712 -389.26712 26.675823 9.926197 24.642474 45.458799 -389.26712 0 1184500 -389.26715 -389.26715 0.27796556 0.86115011 -0.15064586 0.12339243 -389.26715 0 1184600 -389.26715 -389.26715 0.75551834 0.73618631 0.49155241 1.0388163 -389.26715 0 1184700 -389.26715 -389.26715 0.44014925 0.53065207 0.71642862 0.07336705 -389.26715 0 1184800 -389.26715 -389.26715 0.0023489396 -0.0031041186 0.004101107 0.0060498305 -389.26715 0 1184900 -389.26715 -389.26715 -0.00014794604 -0.0001007482 -0.00059157731 0.0002484874 -389.26715 0 1185000 -389.26715 -389.26715 -3.8812759e-06 -5.4438076e-07 6.0768116e-06 -1.7176259e-05 -389.26715 0 1185068 -389.26715 -389.26715 2.3288173e-06 6.1191285e-06 5.7215747e-06 -4.8542514e-06 -389.26715 0 Loop time of 0.47311 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265640984 -389.267151707 -389.267151707 Force two-norm initial, final = 0.429461 1.1867e-08 Force max component initial, final = 0.391116 7.27067e-09 Final line search alpha, max atom move = 1 7.27067e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39525 | 0.39525 | 0.39525 | 0.0 | 83.54 Neigh | 0.018566 | 0.018566 | 0.018566 | 0.0 | 3.92 Comm | 0.015076 | 0.015076 | 0.015076 | 0.0 | 3.19 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.13 Other | | 0.04349 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185068 -389.21034 -389.21034 104.83387 -33.738889 53.715755 294.52473 -389.21034 0 1185100 -389.21142 -389.21142 -13.994215 -17.808561 -8.3582787 -15.815806 -389.21142 0 1185200 -389.21148 -389.21148 0.17105925 0.12218691 0.23332952 0.15766133 -389.21148 0 1185300 -389.21148 -389.21148 -0.039153223 -0.06553085 0.070120048 -0.12204887 -389.21148 0 1185400 -389.21149 -389.21149 -0.060434832 -0.056552705 -0.036441964 -0.088309827 -389.21149 0 1185500 -389.21149 -389.21149 -0.0020405417 -0.016873357 0.0080797438 0.0026719884 -389.21149 0 1185600 -389.21149 -389.21149 -1.4534477e-06 -0.00064900734 0.00017725139 0.0004673956 -389.21149 0 1185700 -389.21149 -389.21149 1.0574103e-06 -8.648366e-06 4.3267384e-07 1.1387923e-05 -389.21149 0 1185800 -389.21149 -389.21149 7.1523442e-08 1.0097562e-07 -9.6926679e-08 2.1052138e-07 -389.21149 0 1185900 -389.21149 -389.21149 5.4724238e-09 5.7467129e-09 5.8859957e-09 4.7845628e-09 -389.21149 0 1185946 -389.21149 -389.21149 3.5253191e-09 7.935409e-10 3.3300104e-09 6.4524061e-09 -389.21149 0 Loop time of 0.562657 on 1 procs for 878 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 = -389.210344993 -389.211485041 -389.211485041 Force two-norm initial, final = 0.377079 8.99024e-12 Force max component initial, final = 0.34991 7.66499e-12 Final line search alpha, max atom move = 1 7.66499e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47351 | 0.47351 | 0.47351 | 0.0 | 84.16 Neigh | 0.017548 | 0.017548 | 0.017548 | 0.0 | 3.12 Comm | 0.017684 | 0.017684 | 0.017684 | 0.0 | 3.14 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.12 Other | | 0.05306 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 56 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185946 -389.16746 -389.16746 117.00258 38.395295 40.713439 271.89901 -389.16746 0 1186000 -389.1683 -389.1683 -9.1696919 -17.979911 -6.3727133 -3.156451 -389.1683 0 1186100 -389.16834 -389.16834 -0.0068097308 0.19984688 0.062989321 -0.28326539 -389.16834 0 1186200 -389.16834 -389.16834 1.3404323 0.36673426 1.8487785 1.8057842 -389.16834 0 1186300 -389.16834 -389.16834 -0.02245439 -0.018755107 -0.043250636 -0.0053574265 -389.16834 0 1186400 -389.16834 -389.16834 -0.0020854977 0.018362445 -0.015464544 -0.0091543946 -389.16834 0 1186500 -389.16834 -389.16834 -0.00016485937 0.0010360157 -0.00071602755 -0.00081456625 -389.16834 0 1186600 -389.16834 -389.16834 -7.7254642e-06 5.2439384e-05 -2.1545181e-05 -5.4070596e-05 -389.16834 0 1186700 -389.16834 -389.16834 4.1782931e-06 5.2466147e-06 3.4935234e-06 3.7947413e-06 -389.16834 0 1186712 -389.16834 -389.16834 2.8104327e-08 1.3942596e-06 -8.6282752e-07 -4.4711909e-07 -389.16834 0 Loop time of 0.480207 on 1 procs for 766 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167462349 -389.168338418 -389.168338418 Force two-norm initial, final = 0.345306 2.0305e-09 Force max component initial, final = 0.323084 1.65698e-09 Final line search alpha, max atom move = 1 1.65698e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40495 | 0.40495 | 0.40495 | 0.0 | 84.33 Neigh | 0.014604 | 0.014604 | 0.014604 | 0.0 | 3.04 Comm | 0.015162 | 0.015162 | 0.015162 | 0.0 | 3.16 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.12 Other | | 0.04478 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186712 -389.13528 -389.13528 65.960886 -19.051834 6.7870492 210.14744 -389.13528 0 1186800 -389.13576 -389.13576 5.0435215 1.164744 5.5050305 8.4607899 -389.13576 0 1186900 -389.13576 -389.13576 0.1867321 0.26972439 0.19102393 0.099447981 -389.13576 0 1187000 -389.13576 -389.13576 0.049341245 0.068217646 -0.022603352 0.10240944 -389.13576 0 1187100 -389.13576 -389.13576 0.090575965 0.082954977 0.12017854 0.068594375 -389.13576 0 1187200 -389.13576 -389.13576 -0.0042218998 -0.0065727945 -0.0039421431 -0.0021507619 -389.13576 0 1187300 -389.13576 -389.13576 -2.2763522e-05 -1.3381823e-05 -2.1482757e-05 -3.3425987e-05 -389.13576 0 1187400 -389.13576 -389.13576 1.4434333e-05 2.9780783e-05 9.7474269e-06 3.7747904e-06 -389.13576 0 1187465 -389.13576 -389.13576 1.8993665e-07 -3.5145753e-07 -1.3727135e-07 1.0585388e-06 -389.13576 0 Loop time of 0.522243 on 1 procs for 753 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 = -389.135280062 -389.135762634 -389.135762634 Force two-norm initial, final = 0.261202 1.60233e-09 Force max component initial, final = 0.249751 1.2579e-09 Final line search alpha, max atom move = 1 1.2579e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43646 | 0.43646 | 0.43646 | 0.0 | 83.57 Neigh | 0.017628 | 0.017628 | 0.017628 | 0.0 | 3.38 Comm | 0.016514 | 0.016514 | 0.016514 | 0.0 | 3.16 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.05085 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187465 -389.11394 -389.11394 128.11452 148.86793 16.973402 218.50223 -389.11394 0 1187500 -389.11436 -389.11436 -3.0635755 -3.622666 -4.3784798 -1.1895807 -389.11436 0 1187600 -389.11439 -389.11439 0.17675439 0.01935693 0.03966986 0.47123637 -389.11439 0 1187700 -389.1144 -389.1144 -0.95898788 -1.1036015 -0.56645264 -1.2069095 -389.1144 0 1187800 -389.1144 -389.1144 -0.013444873 -0.01319458 -0.015868765 -0.011271273 -389.1144 0 1187900 -389.1144 -389.1144 3.2490483e-05 -8.3242065e-05 0.00016026295 2.0450559e-05 -389.1144 0 1188000 -389.1144 -389.1144 1.613898e-08 -4.4981836e-08 1.312365e-07 -3.7837725e-08 -389.1144 0 1188040 -389.1144 -389.1144 -1.28642e-08 -5.7398609e-09 -1.5477323e-08 -1.7375415e-08 -389.1144 0 Loop time of 0.401267 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113942641 -389.114396278 -389.114396278 Force two-norm initial, final = 0.321124 4.76619e-11 Force max component initial, final = 0.259708 2.06525e-11 Final line search alpha, max atom move = 1 2.06525e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33189 | 0.33189 | 0.33189 | 0.0 | 82.71 Neigh | 0.016808 | 0.016808 | 0.016808 | 0.0 | 4.19 Comm | 0.013116 | 0.013116 | 0.013116 | 0.0 | 3.27 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.12 Other | | 0.03884 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14387 ave 14387 max 14387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14387 Ave neighs/atom = 124.026 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188040 -389.10475 -389.10475 74.322276 61.150988 6.8230776 154.99276 -389.10475 0 1188100 -389.1049 -389.1049 -0.72589161 1.3618918 -3.2012959 -0.33827079 -389.1049 0 1188200 -389.10491 -389.10491 -0.27162218 -0.85574104 -0.32304761 0.36392212 -389.10491 0 1188300 -389.10491 -389.10491 -0.066413848 0.24635633 -0.20193246 -0.24366542 -389.10491 0 1188400 -389.10491 -389.10491 0.082930567 0.040334772 0.076088612 0.13236832 -389.10491 0 1188500 -389.10491 -389.10491 -3.6696707e-05 -0.00089789837 0.0021134582 -0.00132565 -389.10491 0 1188600 -389.10491 -389.10491 -7.8512794e-07 -1.2105613e-05 9.294064e-06 4.5616535e-07 -389.10491 0 1188700 -389.10491 -389.10491 2.0553017e-09 -6.4744415e-09 -2.9024333e-09 1.554278e-08 -389.10491 0 1188796 -389.10491 -389.10491 -1.1699246e-08 -9.9904836e-09 -1.2220362e-08 -1.2886891e-08 -389.10491 0 Loop time of 0.496203 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.104750775 -389.104907334 -389.104907334 Force two-norm initial, final = 0.20012 2.87189e-11 Force max component initial, final = 0.184257 1.53194e-11 Final line search alpha, max atom move = 1 1.53194e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4156 | 0.4156 | 0.4156 | 0.0 | 83.76 Neigh | 0.015818 | 0.015818 | 0.015818 | 0.0 | 3.19 Comm | 0.016045 | 0.016045 | 0.016045 | 0.0 | 3.23 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.13 Other | | 0.04799 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14403 ave 14403 max 14403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14403 Ave neighs/atom = 124.164 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188796 -389.10433 -389.10433 -23.666702 -122.7389 -17.212408 68.951204 -389.10433 0 1188800 -389.10437 -389.10437 -40.405102 -79.770867 -57.909626 16.465188 -389.10437 0 1188900 -389.1044 -389.1044 -0.10682603 0.04219633 -0.39219281 0.029518392 -389.1044 0 1189000 -389.1044 -389.1044 -0.33756954 -0.41093488 -0.28853573 -0.31323802 -389.1044 0 1189100 -389.1044 -389.1044 -0.019501547 -0.040829016 0.079579465 -0.097255089 -389.1044 0 1189104 -389.1044 -389.1044 -0.060627165 0.0054912387 -0.1295137 -0.057859034 -389.1044 0 Loop time of 0.219305 on 1 procs for 308 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.104334956 -389.10439925 -389.10439925 Force two-norm initial, final = 0.170372 0.000172974 Force max component initial, final = 0.145929 0.000153981 Final line search alpha, max atom move = 1 0.000153981 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18384 | 0.18384 | 0.18384 | 0.0 | 83.83 Neigh | 0.0061386 | 0.0061386 | 0.0061386 | 0.0 | 2.80 Comm | 0.0070567 | 0.0070567 | 0.0070567 | 0.0 | 3.22 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.13 Other | | 0.02193 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189104 -389.11625 -389.11625 -10.118153 -78.163641 -6.4012715 54.210455 -389.11625 0 1189200 -389.11637 -389.11637 0.79124941 1.2460146 0.14064358 0.98709006 -389.11637 0 1189300 -389.11637 -389.11637 0.24979273 -0.19519434 0.024856596 0.91971595 -389.11637 0 1189400 -389.11637 -389.11637 0.1559166 0.51069214 0.034495577 -0.077437921 -389.11637 0 1189500 -389.11637 -389.11637 0.001159553 0.022988 -0.01995008 0.00044073959 -389.11637 0 1189600 -389.11637 -389.11637 0.00013265922 -7.144335e-05 -0.0014255326 0.0018949536 -389.11637 0 1189700 -389.11637 -389.11637 2.4237559e-05 3.2504846e-05 -1.0223158e-05 5.0430988e-05 -389.11637 0 1189800 -389.11637 -389.11637 1.1446139e-07 -1.3040094e-07 3.4072087e-07 1.3306425e-07 -389.11637 0 1189900 -389.11637 -389.11637 7.6017467e-11 -9.4825197e-10 3.260908e-09 -2.0846036e-09 -389.11637 0 1190000 -389.11637 -389.11637 -5.7406285e-09 -1.005855e-08 -2.270573e-09 -4.8927627e-09 -389.11637 0 1190008 -389.11637 -389.11637 5.1281086e-09 8.2684921e-09 6.5598923e-09 5.5594138e-10 -389.11637 0 Loop time of 0.579108 on 1 procs for 904 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 = -389.116248576 -389.116371194 -389.116371194 Force two-norm initial, final = 0.121649 1.29041e-11 Force max component initial, final = 0.0929302 9.83171e-12 Final line search alpha, max atom move = 1 9.83171e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4947 | 0.4947 | 0.4947 | 0.0 | 85.42 Neigh | 0.0092556 | 0.0092556 | 0.0092556 | 0.0 | 1.60 Comm | 0.018005 | 0.018005 | 0.018005 | 0.0 | 3.11 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.14 Other | | 0.05618 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190008 -389.13887 -389.13887 51.193278 73.5934 5.6885483 74.297887 -389.13887 0 1190100 -389.13903 -389.13903 0.50106127 -0.17400815 1.4618921 0.21529984 -389.13903 0 1190200 -389.13903 -389.13903 0.067007733 0.035433945 0.13565236 0.029936897 -389.13903 0 1190300 -389.13903 -389.13903 0.037954817 0.038058714 0.010893066 0.06491267 -389.13903 0 1190400 -389.13903 -389.13903 -0.012432546 -0.004551289 -0.019231807 -0.013514541 -389.13903 0 1190500 -389.13903 -389.13903 -0.00016861605 -0.00020604903 -0.00010340426 -0.00019639486 -389.13903 0 1190564 -389.13903 -389.13903 -1.3458928e-05 -5.1144107e-06 -3.9341479e-05 4.0791062e-06 -389.13903 0 Loop time of 0.358805 on 1 procs for 556 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 = -389.138872035 -389.139028072 -389.139028072 Force two-norm initial, final = 0.13422 5.00258e-08 Force max component initial, final = 0.0883335 4.67786e-08 Final line search alpha, max atom move = 1 4.67786e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30709 | 0.30709 | 0.30709 | 0.0 | 85.59 Neigh | 0.0051129 | 0.0051129 | 0.0051129 | 0.0 | 1.42 Comm | 0.011204 | 0.011204 | 0.011204 | 0.0 | 3.12 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.13 Other | | 0.03486 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190564 -389.17348 -389.17348 -23.565093 -35.278178 -28.945675 -6.4714254 -389.17348 0 1190600 -389.17382 -389.17382 -0.31039942 -0.8256429 -0.10388459 -0.0016707603 -389.17382 0 1190700 -389.17382 -389.17382 -0.086742798 -0.07180386 -0.13647087 -0.051953666 -389.17382 0 1190800 -389.17382 -389.17382 -0.025941866 -0.07613799 0.024939103 -0.02662671 -389.17382 0 1190900 -389.17382 -389.17382 -0.02091133 0.01491227 -0.054718288 -0.022927971 -389.17382 0 1191000 -389.17382 -389.17382 -0.0026852857 -0.0028806611 -0.0028957048 -0.0022794913 -389.17382 0 1191100 -389.17382 -389.17382 -7.0575018e-05 -5.4347088e-05 -8.0085199e-05 -7.7292767e-05 -389.17382 0 1191151 -389.17382 -389.17382 2.1279465e-05 2.7005074e-05 3.0828011e-05 6.0053091e-06 -389.17382 0 Loop time of 0.36453 on 1 procs for 587 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173479807 -389.173819783 -389.173819783 Force two-norm initial, final = 0.0935596 4.93186e-08 Force max component initial, final = 0.0419453 3.66532e-08 Final line search alpha, max atom move = 1 3.66532e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.312 | 0.312 | 0.312 | 0.0 | 85.59 Neigh | 0.0056241 | 0.0056241 | 0.0056241 | 0.0 | 1.54 Comm | 0.011302 | 0.011302 | 0.011302 | 0.0 | 3.10 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.16 Other | | 0.03491 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191151 -389.21848 -389.21848 -90.446421 -6.0312152 -55.221566 -210.08648 -389.21848 0 1191200 -389.21927 -389.21927 4.6439253 1.797547 7.8794281 4.2548009 -389.21927 0 1191300 -389.2193 -389.2193 0.29841944 0.31477582 0.65891781 -0.078435308 -389.2193 0 1191400 -389.2193 -389.2193 0.058789264 -0.0033496522 0.10256607 0.077151371 -389.2193 0 1191500 -389.2193 -389.2193 0.013512681 0.017719075 0.004390094 0.018428873 -389.2193 0 1191600 -389.2193 -389.2193 0.00091092979 0.00089807386 0.00099544682 0.00083926868 -389.2193 0 1191682 -389.2193 -389.2193 0.0001807288 0.00017921383 0.00028113369 8.1838888e-05 -389.2193 0 Loop time of 0.352586 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218479164 -389.219302885 -389.219302885 Force two-norm initial, final = 0.27701 4.22593e-07 Force max component initial, final = 0.249782 3.34205e-07 Final line search alpha, max atom move = 1 3.34205e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29022 | 0.29022 | 0.29022 | 0.0 | 82.31 Neigh | 0.016694 | 0.016694 | 0.016694 | 0.0 | 4.73 Comm | 0.012056 | 0.012056 | 0.012056 | 0.0 | 3.42 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.12 Other | | 0.03308 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191682 -389.26873 -389.26873 -92.002811 9.5434867 -62.697763 -222.85416 -389.26873 0 1191700 -389.26969 -389.26969 3.3991123 10.200945 0.74332184 -0.74692944 -389.26969 0 1191800 -389.26977 -389.26977 1.3102034 1.8029468 3.8813369 -1.7536735 -389.26977 0 1191900 -389.26977 -389.26977 0.4723414 0.75158719 0.42044949 0.24498753 -389.26977 0 1192000 -389.26977 -389.26977 0.20083549 0.23114482 0.13196423 0.23939741 -389.26977 0 1192100 -389.26977 -389.26977 -0.061846176 -0.047503303 -0.032075308 -0.10595992 -389.26977 0 1192200 -389.26977 -389.26977 -0.00029080704 0.0014267737 0.0012475096 -0.0035467044 -389.26977 0 1192300 -389.26977 -389.26977 -0.00013732531 -0.00021011429 -5.0993661e-05 -0.00015086797 -389.26977 0 1192367 -389.26977 -389.26977 2.7767905e-06 1.3303823e-05 3.5269544e-08 -5.008721e-06 -389.26977 0 Loop time of 0.451352 on 1 procs for 685 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268728357 -389.269768743 -389.269768743 Force two-norm initial, final = 0.297567 1.69241e-08 Force max component initial, final = 0.264927 1.58124e-08 Final line search alpha, max atom move = 1 1.58124e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38039 | 0.38039 | 0.38039 | 0.0 | 84.28 Neigh | 0.011204 | 0.011204 | 0.011204 | 0.0 | 2.48 Comm | 0.014227 | 0.014227 | 0.014227 | 0.0 | 3.15 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.12 Other | | 0.04483 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192367 -389.31931 -389.31931 -195.66685 -74.703588 -78.153606 -434.14336 -389.31931 0 1192400 -389.32164 -389.32164 24.926992 19.844493 26.683736 28.252748 -389.32164 0 1192500 -389.32181 -389.32181 1.052923 2.5989011 -0.69034858 1.2502164 -389.32181 0 1192600 -389.32182 -389.32182 -0.44431994 0.10710387 -0.26830571 -1.171758 -389.32182 0 1192700 -389.32182 -389.32182 0.021591563 0.03964373 0.10264991 -0.077518945 -389.32182 0 1192800 -389.32182 -389.32182 -0.0040094443 -0.0037972672 -0.0047003978 -0.0035306678 -389.32182 0 1192900 -389.32182 -389.32182 -0.00027345261 -0.00014840016 -0.00034100755 -0.0003309501 -389.32182 0 1193000 -389.32182 -389.32182 -5.3058487e-06 -2.8226549e-06 2.4318827e-05 -3.7413718e-05 -389.32182 0 1193008 -389.32182 -389.32182 -2.0893112e-05 -0.00039562191 0.00018448945 0.00014845313 -389.32182 0 Loop time of 0.437943 on 1 procs for 641 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319310019 -389.32181758 -389.32181758 Force two-norm initial, final = 0.549645 5.48498e-07 Force max component initial, final = 0.516036 4.70064e-07 Final line search alpha, max atom move = 1 4.70064e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35286 | 0.35286 | 0.35286 | 0.0 | 80.57 Neigh | 0.028625 | 0.028625 | 0.028625 | 0.0 | 6.54 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 3.39 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.12 Other | | 0.04099 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193008 -389.37059 -389.37059 -192.89383 -75.017137 -81.487835 -422.17651 -389.37059 0 1193100 -389.37286 -389.37286 2.1619867 1.9421692 2.1059492 2.4378417 -389.37286 0 1193200 -389.37289 -389.37289 -0.21941343 -0.36557549 0.10511064 -0.39777544 -389.37289 0 1193300 -389.37289 -389.37289 -0.011161057 0.09723388 -0.029910296 -0.10080675 -389.37289 0 1193400 -389.37289 -389.37289 -0.00091777461 0.0065472845 -0.0055323569 -0.0037682514 -389.37289 0 1193500 -389.37289 -389.37289 4.8419535e-05 0.00021790079 -4.4069845e-05 -2.8572344e-05 -389.37289 0 1193600 -389.37289 -389.37289 2.7492427e-06 5.6625464e-06 3.3136417e-06 -7.2845988e-07 -389.37289 0 1193700 -389.37289 -389.37289 -1.8515766e-08 -1.3545255e-08 -2.3607857e-08 -1.8394186e-08 -389.37289 0 1193800 -389.37289 -389.37289 -3.8000144e-09 -9.2517293e-09 3.9197156e-10 -2.5402853e-09 -389.37289 0 1193826 -389.37289 -389.37289 1.0356062e-09 1.2817499e-09 1.3838057e-09 4.4126301e-10 -389.37289 0 Loop time of 0.550055 on 1 procs for 818 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 = -389.370591684 -389.372891787 -389.372891787 Force two-norm initial, final = 0.536607 3.92109e-12 Force max component initial, final = 0.501636 1.64363e-12 Final line search alpha, max atom move = 1 1.64363e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45178 | 0.45178 | 0.45178 | 0.0 | 82.13 Neigh | 0.025191 | 0.025191 | 0.025191 | 0.0 | 4.58 Comm | 0.018541 | 0.018541 | 0.018541 | 0.0 | 3.37 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.13 Other | | 0.0537 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193826 -389.41201 -389.41201 -128.67646 -57.555105 -64.1881 -264.28618 -389.41201 0 1193900 -389.41314 -389.41314 0.020584477 1.2543722 -0.93803806 -0.25458075 -389.41314 0 1194000 -389.41316 -389.41316 -0.038137657 -0.31283812 0.16348943 0.034935722 -389.41316 0 1194100 -389.41316 -389.41316 -0.020900992 0.24301708 -0.27868162 -0.027038444 -389.41316 0 1194200 -389.41316 -389.41316 -0.0011779011 -0.0006830567 -0.0017722358 -0.0010784107 -389.41316 0 1194300 -389.41316 -389.41316 -0.00016888405 4.6622502e-05 -0.0003094145 -0.00024386015 -389.41316 0 1194394 -389.41316 -389.41316 -1.3530128e-05 -1.1607721e-05 -1.5704479e-05 -1.3278185e-05 -389.41316 0 Loop time of 0.373842 on 1 procs for 568 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 = -389.412005142 -389.413160684 -389.413160684 Force two-norm initial, final = 0.346886 3.38671e-08 Force max component initial, final = 0.31393 1.86504e-08 Final line search alpha, max atom move = 1 1.86504e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30372 | 0.30372 | 0.30372 | 0.0 | 81.24 Neigh | 0.021247 | 0.021247 | 0.021247 | 0.0 | 5.68 Comm | 0.012727 | 0.012727 | 0.012727 | 0.0 | 3.40 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.12 Other | | 0.03558 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194394 -389.43349 -389.43349 -38.896314 -40.654183 -19.749826 -56.284933 -389.43349 0 1194400 -389.43368 -389.43368 -0.6081662 3.6910954 -4.8613378 -0.65425615 -389.43368 0 1194500 -389.43372 -389.43372 -0.7013524 -0.59937251 -1.0201274 -0.4845573 -389.43372 0 1194600 -389.43372 -389.43372 -1.1555527 -0.98151002 -1.266345 -1.2188032 -389.43372 0 1194700 -389.43372 -389.43372 -0.15512122 -0.15193749 -0.28958028 -0.023845902 -389.43372 0 1194800 -389.43372 -389.43372 0.017821051 0.061918487 0.0015633058 -0.010018642 -389.43372 0 1194900 -389.43372 -389.43372 0.00025907176 -0.00071130129 0.0028548277 -0.0013663111 -389.43372 0 1195000 -389.43372 -389.43372 6.1010679e-05 9.8222054e-05 6.0525464e-05 2.4284519e-05 -389.43372 0 1195100 -389.43372 -389.43372 -3.3252279e-06 -3.3590668e-06 -3.5531215e-06 -3.0634956e-06 -389.43372 0 1195200 -389.43372 -389.43372 -6.9823583e-07 -3.1813968e-07 -6.3691247e-07 -1.1396553e-06 -389.43372 0 1195300 -389.43372 -389.43372 2.2712087e-09 4.8823145e-09 5.859613e-10 1.3453503e-09 -389.43372 0 1195363 -389.43372 -389.43372 -1.703118e-09 -6.2454137e-10 -2.3233003e-09 -2.1615124e-09 -389.43372 0 Loop time of 0.617357 on 1 procs for 969 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433485033 -389.433724433 -389.433724433 Force two-norm initial, final = 0.101632 7.24485e-12 Force max component initial, final = 0.0668442 2.75893e-12 Final line search alpha, max atom move = 1 2.75893e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53074 | 0.53074 | 0.53074 | 0.0 | 85.97 Neigh | 0.0049345 | 0.0049345 | 0.0049345 | 0.0 | 0.80 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 3.14 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.13 Other | | 0.06134 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195363 -389.43105 -389.43105 -43.134604 -67.011672 3.9651949 -66.357335 -389.43105 0 1195400 -389.43107 -389.43107 2.614791 4.7365749 1.3648782 1.7429199 -389.43107 0 1195500 -389.43107 -389.43107 -0.90853571 -1.4278045 -0.79754296 -0.50025964 -389.43107 0 1195600 -389.43107 -389.43107 -0.55720258 -0.8805069 -0.4198992 -0.37120165 -389.43107 0 1195700 -389.43107 -389.43107 -0.31080614 -0.6211062 -0.25430222 -0.05701001 -389.43107 0 1195800 -389.43107 -389.43107 0.10881058 0.16193248 0.082588752 0.081910506 -389.43107 0 1195900 -389.43107 -389.43107 0.0092029157 0.00017163819 0.02162161 0.0058154985 -389.43107 0 1196000 -389.43107 -389.43107 0.024051817 0.041213506 0.011625515 0.01931643 -389.43107 0 1196100 -389.43107 -389.43107 -7.388511e-05 0.0072912338 0.0050157552 -0.012528644 -389.43107 0 1196200 -389.43107 -389.43107 -0.00042788454 -0.0065091191 -0.0043379988 0.0095634643 -389.43107 0 1196300 -389.43107 -389.43107 0.0007945843 0.0015356636 0.0012709128 -0.00042282355 -389.43107 0 1196400 -389.43107 -389.43107 -0.00029354172 -0.00032575676 -0.00030885525 -0.00024601314 -389.43107 0 1196500 -389.43107 -389.43107 1.8748296e-08 2.6041853e-08 1.4448944e-08 1.575409e-08 -389.43107 0 1196600 -389.43107 -389.43107 -1.2143868e-09 9.6633708e-09 -3.4170363e-09 -9.8894949e-09 -389.43107 0 1196700 -389.43107 -389.43107 1.4514658e-09 -1.237097e-09 4.7044292e-09 8.8706507e-10 -389.43107 0 1196722 -389.43107 -389.43107 1.4552018e-09 3.08585e-09 6.1881439e-10 6.6094094e-10 -389.43107 0 Loop time of 0.903607 on 1 procs for 1359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431045695 -389.431073178 -389.431073178 Force two-norm initial, final = 0.112428 4.52717e-12 Force max component initial, final = 0.0795767 3.66441e-12 Final line search alpha, max atom move = 1 3.66441e-12 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77601 | 0.77601 | 0.77601 | 0.0 | 85.88 Neigh | 0.0055327 | 0.0055327 | 0.0055327 | 0.0 | 0.61 Comm | 0.028314 | 0.028314 | 0.028314 | 0.0 | 3.13 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.13 Other | | 0.09232 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196722 -389.40045 -389.40045 10.972124 -18.462947 48.148969 3.2303515 -389.40045 0 1196800 -389.4009 -389.4009 0.0018504603 0.017475299 0.0088764125 -0.02080033 -389.4009 0 1196900 -389.4009 -389.4009 0.00064090149 0.00061273454 0.0007152749 0.00059469504 -389.4009 0 1197000 -389.4009 -389.4009 6.4050169e-06 -5.2912177e-05 2.4565838e-05 4.756139e-05 -389.4009 0 1197100 -389.4009 -389.4009 -5.514684e-07 -1.2912638e-06 -1.8420526e-06 1.4789112e-06 -389.4009 0 1197200 -389.4009 -389.4009 2.2458675e-08 2.7797342e-09 3.9873385e-08 2.4722904e-08 -389.4009 0 1197218 -389.4009 -389.4009 9.0023614e-09 5.4466387e-09 1.0347159e-08 1.1213287e-08 -389.4009 0 Loop time of 0.31433 on 1 procs for 496 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400445448 -389.400899742 -389.400899742 Force two-norm initial, final = 0.108847 2.11181e-11 Force max component initial, final = 0.0571737 1.33156e-11 Final line search alpha, max atom move = 1 1.33156e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26995 | 0.26995 | 0.26995 | 0.0 | 85.88 Neigh | 0.0027621 | 0.0027621 | 0.0027621 | 0.0 | 0.88 Comm | 0.0098782 | 0.0098782 | 0.0098782 | 0.0 | 3.14 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.12 Other | | 0.03126 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1197218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197218 -389.33961 -389.33961 203.77313 153.73089 114.13869 343.44982 -389.33961 0 1197300 -389.34221 -389.34221 -8.2541101 -10.095253 -19.36966 4.702583 -389.34221 0 1197400 -389.34222 -389.34222 -0.068158856 -0.32527987 0.30906321 -0.18825991 -389.34222 0 1197500 -389.34222 -389.34222 -0.045743072 0.028096635 -0.093438853 -0.071886997 -389.34222 0 1197600 -389.34222 -389.34222 -0.0020511781 -0.077904204 0.03851121 0.033239459 -389.34222 0 1197700 -389.34222 -389.34222 -0.006909095 -0.038667091 0.057472273 -0.039532467 -389.34222 0 1197800 -389.34222 -389.34222 0.0053774187 0.0050022271 0.0064679904 0.0046620385 -389.34222 0 1197833 -389.34222 -389.34222 0.00035007229 -0.00060224886 0.0023326536 -0.00068018785 -389.34222 0 Loop time of 0.415993 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 = -389.339606525 -389.342222889 -389.342222889 Force two-norm initial, final = 0.508129 2.99419e-06 Force max component initial, final = 0.407829 2.77032e-06 Final line search alpha, max atom move = 1 2.77032e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34086 | 0.34086 | 0.34086 | 0.0 | 81.94 Neigh | 0.020675 | 0.020675 | 0.020675 | 0.0 | 4.97 Comm | 0.013816 | 0.013816 | 0.013816 | 0.0 | 3.32 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.13 Other | | 0.03998 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197833 -389.25435 -389.25435 236.51797 116.30527 57.317544 535.93111 -389.25435 0 1197900 -389.25883 -389.25883 -4.2273906 -4.5239933 -6.118721 -2.0394576 -389.25883 0 1198000 -389.25888 -389.25888 1.2019657 1.8153191 1.0375822 0.7529957 -389.25888 0 1198100 -389.25888 -389.25888 0.45340504 0.74378663 1.0162994 -0.39987087 -389.25888 0 1198200 -389.25888 -389.25888 -0.014065092 0.21965639 -0.046444085 -0.21540758 -389.25888 0 1198300 -389.25888 -389.25888 0.23034198 0.27042824 -0.024468044 0.44506574 -389.25888 0 1198400 -389.25888 -389.25888 0.083593668 0.12326278 0.10743161 0.020086607 -389.25888 0 1198500 -389.25888 -389.25888 0.057538032 0.094248311 0.070074356 0.0082914312 -389.25888 0 1198600 -389.25888 -389.25888 -0.00087056171 0.00059740213 -0.0025192487 -0.00068983856 -389.25888 0 1198700 -389.25888 -389.25888 1.1266492e-05 -2.5931889e-05 6.740912e-05 -7.6777534e-06 -389.25888 0 1198800 -389.25888 -389.25888 -8.1749902e-07 -5.9139848e-06 -7.367603e-06 1.0829091e-05 -389.25888 0 1198900 -389.25888 -389.25888 6.7108894e-09 2.6692985e-08 1.4720855e-08 -2.1281171e-08 -389.25888 0 1199000 -389.25888 -389.25888 7.1052017e-08 9.5931643e-08 7.9832685e-08 3.7391722e-08 -389.25888 0 1199069 -389.25888 -389.25888 1.3178175e-10 8.8108394e-10 -1.2519758e-09 7.6623715e-10 -389.25888 0 Loop time of 0.801381 on 1 procs for 1236 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.254349358 -389.258876909 -389.258876909 Force two-norm initial, final = 0.704562 8.16908e-12 Force max component initial, final = 0.636552 1.99896e-12 Final line search alpha, max atom move = 1 1.99896e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67898 | 0.67898 | 0.67898 | 0.0 | 84.73 Neigh | 0.016598 | 0.016598 | 0.016598 | 0.0 | 2.07 Comm | 0.025473 | 0.025473 | 0.025473 | 0.0 | 3.18 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.13 Other | | 0.07907 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 57 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199069 -389.14957 -389.14957 324.67707 153.71915 101.62225 718.68982 -389.14957 0 1199100 -389.15629 -389.15629 -111.15089 -89.448669 -63.999322 -180.00469 -389.15629 0 1199200 -389.1566 -389.1566 -3.7385208 10.866027 -17.149621 -4.9319676 -389.1566 0 1199300 -389.1566 -389.1566 0.041548748 -0.35441284 0.63795857 -0.15889949 -389.1566 0 1199400 -389.15661 -389.15661 -0.076243231 -0.02447095 0.41978255 -0.62404129 -389.15661 0 1199500 -389.15661 -389.15661 -4.9431354e-05 0.054489024 0.0025991186 -0.057236436 -389.15661 0 1199600 -389.15661 -389.15661 -0.00020160783 -0.00042257986 -0.00014944052 -3.2803099e-05 -389.15661 0 1199700 -389.15661 -389.15661 -3.383444e-06 -1.2161329e-06 -6.9062479e-06 -2.0279512e-06 -389.15661 0 1199797 -389.15661 -389.15661 2.8669623e-05 3.8181394e-05 2.2223806e-05 2.560367e-05 -389.15661 0 Loop time of 0.488727 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.149572174 -389.156605339 -389.156605339 Force two-norm initial, final = 0.935421 6.07575e-08 Force max component initial, final = 0.853878 4.53924e-08 Final line search alpha, max atom move = 1 4.53924e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4004 | 0.4004 | 0.4004 | 0.0 | 81.93 Neigh | 0.025189 | 0.025189 | 0.025189 | 0.0 | 5.15 Comm | 0.016284 | 0.016284 | 0.016284 | 0.0 | 3.33 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.14 Other | | 0.04607 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199797 -389.03612 -389.03612 387.83442 175.29924 157.56163 830.64238 -389.03612 0 1199800 -389.03709 -389.03709 563.00174 558.13743 528.55979 602.30801 -389.03709 0 1199900 -389.04501 -389.04501 13.767059 13.766078 31.588773 -4.0536731 -389.04501 0 1200000 -389.04507 -389.04507 2.3886189 2.3229945 5.4123501 -0.56948789 -389.04507 0 1200100 -389.04507 -389.04507 1.8338503 3.9496402 -0.84973392 2.4016445 -389.04507 0 1200200 -389.04508 -389.04508 -0.19112775 -0.18570951 -0.13945128 -0.24822246 -389.04508 0 1200300 -389.04508 -389.04508 0.015160763 0.21656368 -0.087459486 -0.083621904 -389.04508 0 1200400 -389.04508 -389.04508 -0.00017050169 -0.00048037726 0.00015686532 -0.00018799312 -389.04508 0 1200500 -389.04508 -389.04508 1.9968982e-06 -5.6834369e-05 3.9881808e-05 2.2943256e-05 -389.04508 0 1200600 -389.04508 -389.04508 -1.972325e-06 -1.9154648e-06 -1.8851313e-06 -2.116379e-06 -389.04508 0 1200700 -389.04508 -389.04508 2.0396555e-08 2.0828602e-08 1.1511934e-08 2.8849128e-08 -389.04508 0 1200736 -389.04508 -389.04508 2.7270101e-08 2.0651489e-09 4.3035251e-08 3.6709905e-08 -389.04508 0 Loop time of 1.12646 on 1 procs for 939 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 = -389.036124722 -389.045078525 -389.045078525 Force two-norm initial, final = 1.08001 6.78486e-11 Force max component initial, final = 0.987331 5.11794e-11 Final line search alpha, max atom move = 1 5.11794e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90279 | 0.90279 | 0.90279 | 0.0 | 80.14 Neigh | 0.033722 | 0.033722 | 0.033722 | 0.0 | 2.99 Comm | 0.047147 | 0.047147 | 0.047147 | 0.0 | 4.19 Output | 0.015373 | 0.015373 | 0.015373 | 0.0 | 1.36 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.08 Other | | 0.1265 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200736 -388.92523 -388.92523 417.29987 244.25703 129.3622 878.28036 -388.92523 0 1200800 -388.93551 -388.93551 -20.395752 -31.745275 18.504501 -47.946482 -388.93551 0 1200900 -388.9359 -388.9359 -0.0264772 -0.75928068 0.18397021 0.49587888 -388.9359 0 1201000 -388.93591 -388.93591 -0.35989161 -0.31320561 -0.23714125 -0.52932797 -388.93591 0 1201100 -388.93591 -388.93591 0.016475598 -0.017625102 0.05496896 0.012082937 -388.93591 0 1201200 -388.93591 -388.93591 -0.0044528077 0.11878894 0.064547313 -0.19669467 -388.93591 0 1201300 -388.93591 -388.93591 0.0003757236 0.00080042011 0.00076883302 -0.00044208234 -388.93591 0 1201350 -388.93591 -388.93591 0.00013531801 6.7711457e-05 0.00014205237 0.00019619021 -388.93591 0 Loop time of 0.86716 on 1 procs for 614 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925230964 -388.935908996 -388.935908996 Force two-norm initial, final = 1.14452 4.60573e-07 Force max component initial, final = 1.04458 2.33309e-07 Final line search alpha, max atom move = 1 2.33309e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72719 | 0.72719 | 0.72719 | 0.0 | 83.86 Neigh | 0.042599 | 0.042599 | 0.042599 | 0.0 | 4.91 Comm | 0.0146 | 0.0146 | 0.0146 | 0.0 | 1.68 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.08204 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201350 -388.8312 -388.8312 484.50064 374.40472 174.08073 905.01648 -388.8312 0 1201400 -388.84175 -388.84175 -4.6654977 -4.3274815 10.341713 -20.010725 -388.84175 0 1201500 -388.8426 -388.8426 6.9351943 16.192488 -1.8218825 6.4349775 -388.8426 0 1201600 -388.84261 -388.84261 -0.053027678 -0.19841706 0.14401233 -0.10467831 -388.84261 0 1201700 -388.84262 -388.84262 -0.83963059 -2.2031104 0.29287215 -0.60865353 -388.84262 0 1201800 -388.84262 -388.84262 0.217995 0.24658983 0.1690435 0.23835166 -388.84262 0 1201900 -388.84262 -388.84262 0.0049855461 -0.01534603 0.036288599 -0.0059859301 -388.84262 0 1202000 -388.84262 -388.84262 -0.024466693 -0.031443315 -0.017247887 -0.024708876 -388.84262 0 1202100 -388.84262 -388.84262 0.005115696 0.013825681 -0.00018364953 0.001705056 -388.84262 0 1202200 -388.84262 -388.84262 6.713231e-06 4.6396254e-06 2.9425884e-06 1.2557479e-05 -388.84262 0 1202300 -388.84262 -388.84262 8.3360792e-08 -1.7399743e-06 1.8555682e-06 1.3448847e-07 -388.84262 0 1202400 -388.84262 -388.84262 1.7329303e-08 1.4041701e-08 1.7500277e-08 2.044593e-08 -388.84262 0 1202500 -388.84262 -388.84262 -2.4392411e-08 -3.6678887e-08 -1.1266928e-08 -2.5231417e-08 -388.84262 0 1202540 -388.84262 -388.84262 2.0985466e-09 6.6762712e-10 2.5236152e-09 3.1043975e-09 -388.84262 0 Loop time of 1.3831 on 1 procs for 1190 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 = -388.831195476 -388.84261608 -388.84261608 Force two-norm initial, final = 1.22579 6.6621e-12 Force max component initial, final = 1.07727 3.69538e-12 Final line search alpha, max atom move = 1 3.69538e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.129 | 1.129 | 1.129 | 0.0 | 81.63 Neigh | 0.097874 | 0.097874 | 0.097874 | 0.0 | 7.08 Comm | 0.040377 | 0.040377 | 0.040377 | 0.0 | 2.92 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.08 Other | | 0.1145 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202540 -388.87568 -388.87568 -153.03628 -40.393254 -183.81582 -234.89978 -388.87568 0 1202600 -388.87708 -388.87708 3.1843964 5.3293357 -2.1061473 6.3300008 -388.87708 0 1202700 -388.87712 -388.87712 2.0926891 0.60573877 4.8677453 0.80458333 -388.87712 0 1202800 -388.87712 -388.87712 0.92667913 1.7760616 1.2040308 -0.20005504 -388.87712 0 1202900 -388.87712 -388.87712 0.062985803 1.9859965 -1.0149748 -0.78206429 -388.87712 0 1203000 -388.87712 -388.87712 -0.00019388901 -0.0096989253 0.00040984759 0.0087074107 -388.87712 0 1203020 -388.87712 -388.87712 -0.0043532239 -0.0087549125 -0.0056217201 0.0013169607 -388.87712 0 Loop time of 0.548708 on 1 procs for 480 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.875680647 -388.877123927 -388.877123927 Force two-norm initial, final = 0.374358 3.79577e-05 Force max component initial, final = 0.279866 1.04265e-05 Final line search alpha, max atom move = 1 1.04265e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44765 | 0.44765 | 0.44765 | 0.0 | 81.58 Neigh | 0.028635 | 0.028635 | 0.028635 | 0.0 | 5.22 Comm | 0.011552 | 0.011552 | 0.011552 | 0.0 | 2.11 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.08 Other | | 0.06031 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203020 -388.79329 -388.79329 281.0343 205.67191 30.156391 607.27459 -388.79329 0 1203100 -388.79952 -388.79952 -4.2773641 -13.085304 -1.754213 2.007425 -388.79952 0 1203200 -388.79962 -388.79962 1.7575261 -0.31034563 4.6855321 0.89739167 -388.79962 0 1203300 -388.79962 -388.79962 -0.069681022 -0.071277481 -0.1636232 0.025857616 -388.79962 0 1203400 -388.79962 -388.79962 0.10548485 0.038709753 0.070468255 0.20727654 -388.79962 0 1203500 -388.79962 -388.79962 0.19484393 0.22569188 0.17346535 0.18537454 -388.79962 0 1203600 -388.79962 -388.79962 0.025574458 0.028171344 0.029040242 0.019511788 -388.79962 0 1203700 -388.79962 -388.79962 0.00089542179 0.00062550928 0.0012537303 0.00080702573 -388.79962 0 1203800 -388.79962 -388.79962 1.7259688e-06 -2.2665205e-05 3.5370668e-05 -7.5275567e-06 -388.79962 0 1203900 -388.79962 -388.79962 1.4192776e-07 4.4882929e-07 5.0562414e-08 -7.3608442e-08 -388.79962 0 1204000 -388.79962 -388.79962 1.3927935e-09 -1.8482014e-09 7.0085461e-09 -9.8196432e-10 -388.79962 0 1204002 -388.79962 -388.79962 6.2755814e-09 1.1366782e-08 -1.88911e-09 9.3490717e-09 -388.79962 0 Loop time of 1.00854 on 1 procs for 982 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 = -388.793289888 -388.799622436 -388.799622436 Force two-norm initial, final = 0.800881 1.9714e-11 Force max component initial, final = 0.723271 1.35453e-11 Final line search alpha, max atom move = 1 1.35453e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84647 | 0.84647 | 0.84647 | 0.0 | 83.93 Neigh | 0.035184 | 0.035184 | 0.035184 | 0.0 | 3.49 Comm | 0.021881 | 0.021881 | 0.021881 | 0.0 | 2.17 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.09 Other | | 0.1039 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204002 -388.73122 -388.73122 233.03369 166.36322 32.234356 500.50351 -388.73122 0 1204100 -388.73627 -388.73627 -4.8275012 -6.4534258 -0.55944915 -7.4696285 -388.73627 0 1204200 -388.73636 -388.73636 0.10838891 0.021669829 0.38023534 -0.076738426 -388.73636 0 1204300 -388.73636 -388.73636 -0.6654976 -0.60478548 -0.61301421 -0.77869311 -388.73636 0 1204400 -388.73636 -388.73636 -0.0011126183 0.00079098374 -0.0065695444 0.0024407057 -388.73636 0 1204500 -388.73636 -388.73636 0.0022682085 -0.0010150599 0.0047128552 0.0031068304 -388.73636 0 1204600 -388.73636 -388.73636 -0.0056691868 -0.0060988939 -0.0055643074 -0.0053443592 -388.73636 0 1204700 -388.73636 -388.73636 -0.0019141437 -0.00083823073 -0.0037055248 -0.0011986755 -388.73636 0 1204706 -388.73636 -388.73636 2.9460966e-05 0.00023800152 0.00017936916 -0.00032898778 -388.73636 0 Loop time of 0.915747 on 1 procs for 704 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.731222784 -388.736360566 -388.736360566 Force two-norm initial, final = 0.660919 2.82538e-06 Force max component initial, final = 0.596473 6.72831e-07 Final line search alpha, max atom move = 1 6.72831e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7778 | 0.7778 | 0.7778 | 0.0 | 84.94 Neigh | 0.035988 | 0.035988 | 0.035988 | 0.0 | 3.93 Comm | 0.029148 | 0.029148 | 0.029148 | 0.0 | 3.18 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.07 Other | | 0.07203 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204706 -388.684 -388.684 205.32582 182.40788 34.683427 398.88614 -388.684 0 1204800 -388.68827 -388.68827 22.964153 11.070396 17.402232 40.419832 -388.68827 0 1204900 -388.68832 -388.68832 0.79394929 1.0800233 0.7289483 0.57287628 -388.68832 0 1205000 -388.68832 -388.68832 0.96064905 0.93663229 0.84277248 1.1025424 -388.68832 0 1205100 -388.68832 -388.68832 -0.22317004 -0.16180996 -0.18830874 -0.31939143 -388.68832 0 1205200 -388.68832 -388.68832 0.054760502 0.069175998 0.074651044 0.020454465 -388.68832 0 1205300 -388.68832 -388.68832 -0.17633966 -0.18054044 -0.20633771 -0.14214082 -388.68832 0 1205400 -388.68832 -388.68832 0.0014246623 0.0050353879 0.0061769615 -0.0069383625 -388.68832 0 1205500 -388.68832 -388.68832 -4.4363324e-05 -0.00035844765 0.00056271966 -0.00033736198 -388.68832 0 1205585 -388.68832 -388.68832 -1.3740534e-08 -6.6336458e-08 2.0030649e-07 -1.7519164e-07 -388.68832 0 Loop time of 0.598516 on 1 procs for 879 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.684001895 -388.688320762 -388.688320762 Force two-norm initial, final = 0.54991 9.36042e-09 Force max component initial, final = 0.475648 3.08831e-09 Final line search alpha, max atom move = 1 3.08831e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49892 | 0.49892 | 0.49892 | 0.0 | 83.36 Neigh | 0.021793 | 0.021793 | 0.021793 | 0.0 | 3.64 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 3.20 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.13 Other | | 0.05775 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205585 -388.65332 -388.65332 201.75637 281.74283 27.249974 296.27631 -388.65332 0 1205600 -388.65568 -388.65568 -19.53662 -29.279968 -33.63228 4.3023877 -388.65568 0 1205700 -388.65679 -388.65679 -10.150282 -16.551234 13.454982 -27.354594 -388.65679 0 1205800 -388.65687 -388.65687 1.0359332 0.78313204 0.34566763 1.9789999 -388.65687 0 1205900 -388.65688 -388.65688 -0.25178141 -0.47034825 1.1010185 -1.3860145 -388.65688 0 1206000 -388.65688 -388.65688 0.0077259782 0.016055767 -0.0069157552 0.014037923 -388.65688 0 1206100 -388.65688 -388.65688 0.042676225 0.031795467 0.049919335 0.046313874 -388.65688 0 1206200 -388.65688 -388.65688 0.00038652192 0.0005270648 0.00017487004 0.00045763091 -388.65688 0 1206235 -388.65688 -388.65688 -0.0012076951 0.00017291492 -0.003896617 0.00010061691 -388.65688 0 Loop time of 0.977142 on 1 procs for 650 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.653324779 -388.656876466 -388.656876466 Force two-norm initial, final = 0.505316 4.71079e-06 Force max component initial, final = 0.35351 4.65358e-06 Final line search alpha, max atom move = 1 4.65358e-06 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73563 | 0.73563 | 0.73563 | 0.0 | 75.28 Neigh | 0.11403 | 0.11403 | 0.11403 | 0.0 | 11.67 Comm | 0.016598 | 0.016598 | 0.016598 | 0.0 | 1.70 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.06 Other | | 0.1101 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206235 -388.63999 -388.63999 227.56591 385.04545 26.23039 271.42188 -388.63999 0 1206300 -388.64248 -388.64248 -8.8068978 -5.596592 -11.854183 -8.9699185 -388.64248 0 1206400 -388.64267 -388.64267 -2.7276413 -6.784011 0.63974418 -2.0386571 -388.64267 0 1206500 -388.64267 -388.64267 0.27818486 0.89342795 -0.24606561 0.18719226 -388.64267 0 1206600 -388.64267 -388.64267 0.023116588 0.0085735046 0.020621583 0.040154678 -388.64267 0 1206700 -388.64267 -388.64267 0.087201248 0.019456541 0.11344803 0.12869917 -388.64267 0 1206800 -388.64267 -388.64267 0.087313908 0.09581436 0.16140873 0.0047186366 -388.64267 0 1206900 -388.64267 -388.64267 0.095745315 0.079564263 0.10577254 0.10189914 -388.64267 0 1207000 -388.64267 -388.64267 0.0019031472 -0.002335939 0.018176945 -0.010131564 -388.64267 0 1207100 -388.64267 -388.64267 -4.9040435e-05 0.0018674727 -0.0027046651 0.00069007104 -388.64267 0 1207200 -388.64267 -388.64267 5.4021269e-05 6.0675414e-05 4.2614501e-05 5.8773893e-05 -388.64267 0 1207293 -388.64267 -388.64267 2.7719627e-09 4.8939676e-10 2.9910538e-09 4.8354375e-09 -388.64267 0 Loop time of 1.48708 on 1 procs for 1058 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.63998713 -388.642673901 -388.642673901 Force two-norm initial, final = 0.572435 2.35701e-11 Force max component initial, final = 0.45973 5.77373e-12 Final line search alpha, max atom move = 0.5 2.88687e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3417 | 1.3417 | 1.3417 | 0.0 | 90.22 Neigh | 0.011384 | 0.011384 | 0.011384 | 0.0 | 0.77 Comm | 0.036985 | 0.036985 | 0.036985 | 0.0 | 2.49 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.07 Other | | 0.09575 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 35 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207293 -388.63753 -388.63753 102.83888 69.25983 17.568114 221.68871 -388.63753 0 1207300 -388.63785 -388.63785 -73.924473 -81.926237 -94.573434 -45.273747 -388.63785 0 1207400 -388.63826 -388.63826 -0.96186127 -0.66387403 -1.2593631 -0.9623467 -388.63826 0 1207500 -388.63827 -388.63827 0.66453135 0.81482517 0.63707853 0.54169037 -388.63827 0 1207600 -388.63827 -388.63827 -0.029651813 0.0056825711 0.064968744 -0.15960675 -388.63827 0 1207700 -388.63827 -388.63827 0.0012573699 -0.0073869852 0.0015643756 0.0095947192 -388.63827 0 1207800 -388.63827 -388.63827 0.0011755355 0.001405867 0.0016610063 0.00045973316 -388.63827 0 1207900 -388.63827 -388.63827 -9.402228e-06 -1.0785213e-05 -1.0111227e-05 -7.3102435e-06 -388.63827 0 1207934 -388.63827 -388.63827 8.5519497e-07 -2.4176032e-07 1.3123615e-07 2.6761091e-06 -388.63827 0 Loop time of 0.446527 on 1 procs for 641 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 = -388.637527822 -388.638270019 -388.638270019 Force two-norm initial, final = 0.282007 4.32418e-09 Force max component initial, final = 0.264842 3.19672e-09 Final line search alpha, max atom move = 1 3.19672e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37007 | 0.37007 | 0.37007 | 0.0 | 82.88 Neigh | 0.017547 | 0.017547 | 0.017547 | 0.0 | 3.93 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 3.29 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.13 Other | | 0.04351 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14208 Ave neighs/atom = 122.483 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207934 -388.63836 -388.63836 33.895806 -2.6918175 -6.3344402 110.71368 -388.63836 0 1208000 -388.63845 -388.63845 0.45141148 1.2791076 2.2663575 -2.1912307 -388.63845 0 1208100 -388.63846 -388.63846 -0.96074059 -0.79459591 -0.56746968 -1.5201562 -388.63846 0 1208200 -388.63846 -388.63846 -0.074379779 -0.0821639 -0.054043403 -0.086932034 -388.63846 0 1208300 -388.63846 -388.63846 0.17257023 0.33037054 -0.16267926 0.3500194 -388.63846 0 1208400 -388.63846 -388.63846 0.0026720628 0.0019412124 0.003017768 0.0030572079 -388.63846 0 1208500 -388.63846 -388.63846 6.8270233e-05 0.00018076144 4.6862893e-05 -2.281363e-05 -388.63846 0 1208539 -388.63846 -388.63846 1.3376272e-05 -1.3705372e-07 1.3629528e-05 2.6636341e-05 -388.63846 0 Loop time of 0.572142 on 1 procs for 605 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.638358988 -388.638456495 -388.638456495 Force two-norm initial, final = 0.133102 4.4945e-08 Force max component initial, final = 0.132302 3.18274e-08 Final line search alpha, max atom move = 1 3.18274e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46092 | 0.46092 | 0.46092 | 0.0 | 80.56 Neigh | 0.034106 | 0.034106 | 0.034106 | 0.0 | 5.96 Comm | 0.015076 | 0.015076 | 0.015076 | 0.0 | 2.64 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.10 Other | | 0.06132 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208539 -388.64243 -388.64243 -27.892653 -73.178435 -21.402213 10.902688 -388.64243 0 1208600 -388.64266 -388.64266 -0.50610005 -1.8468145 -0.79099733 1.1195117 -388.64266 0 1208700 -388.64276 -388.64276 -2.8483728 3.7715924 -5.390241 -6.9264697 -388.64276 0 1208800 -388.64277 -388.64277 -0.92737219 -0.56916777 -1.3461886 -0.86676024 -388.64277 0 1208900 -388.64277 -388.64277 -0.94721581 -1.1100228 -1.0081847 -0.72343986 -388.64277 0 1209000 -388.64277 -388.64277 -0.183787 -0.11545516 -0.19818018 -0.23772565 -388.64277 0 1209100 -388.64277 -388.64277 -0.10039214 -0.17734541 -0.1036883 -0.02014271 -388.64277 0 1209200 -388.64277 -388.64277 -0.096563288 -0.08670851 -0.092685265 -0.11029609 -388.64277 0 1209300 -388.64277 -388.64277 0.0075885388 0.0072670605 0.0083474917 0.0071510642 -388.64277 0 1209400 -388.64277 -388.64277 0.002102513 0.00083696698 0.0028810151 0.0025895571 -388.64277 0 1209414 -388.64277 -388.64277 0.0010744554 -0.0028363025 -0.0013175953 0.0073772641 -388.64277 0 Loop time of 0.991882 on 1 procs for 875 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.64242619 -388.642772996 -388.642772996 Force two-norm initial, final = 0.10062 9.62174e-06 Force max component initial, final = 0.087457 8.81695e-06 Final line search alpha, max atom move = 1 8.81695e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83139 | 0.83139 | 0.83139 | 0.0 | 83.82 Neigh | 0.028242 | 0.028242 | 0.028242 | 0.0 | 2.85 Comm | 0.051604 | 0.051604 | 0.051604 | 0.0 | 5.20 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.016451 | 0.016451 | 0.016451 | 0.0 | 1.66 Other | | 0.06403 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14224 ave 14224 max 14224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14224 Ave neighs/atom = 122.621 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209414 -388.65787 -388.65787 -214.92551 -359.23899 -37.692578 -247.84496 -388.65787 0 1209500 -388.66273 -388.66273 -0.79171426 4.0847873 0.61425335 -7.0741835 -388.66273 0 1209600 -388.66306 -388.66306 -1.6871661 -2.1273533 -1.2009243 -1.7332208 -388.66306 0 1209700 -388.66306 -388.66306 0.036242481 0.0035307822 0.055773178 0.049423484 -388.66306 0 1209800 -388.66306 -388.66306 -0.30234517 -0.62887444 -0.0038248503 -0.27433623 -388.66306 0 1209900 -388.66306 -388.66306 -0.10724095 -0.15504192 -0.087397537 -0.079283393 -388.66306 0 1210000 -388.66306 -388.66306 -0.032082877 0.0080485132 -0.10481719 0.00052005095 -388.66306 0 1210100 -388.66306 -388.66306 -0.0046752013 -0.030816148 -0.021429419 0.038219964 -388.66306 0 1210200 -388.66306 -388.66306 -0.0030017698 -0.0033241488 -0.0030008676 -0.002680293 -388.66306 0 1210271 -388.66306 -388.66306 -1.8661652e-05 -1.8676975e-05 -2.0155799e-05 -1.7152182e-05 -388.66306 0 Loop time of 0.790283 on 1 procs for 857 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657870405 -388.663061392 -388.663061392 Force two-norm initial, final = 0.533713 4.27371e-08 Force max component initial, final = 0.429172 2.40444e-08 Final line search alpha, max atom move = 1 2.40444e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63281 | 0.63281 | 0.63281 | 0.0 | 80.07 Neigh | 0.037742 | 0.037742 | 0.037742 | 0.0 | 4.78 Comm | 0.033494 | 0.033494 | 0.033494 | 0.0 | 4.24 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.11 Other | | 0.08522 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210271 -388.69854 -388.69854 -186.31007 -222.36074 -40.097393 -296.47209 -388.69854 0 1210300 -388.702 -388.702 24.914977 24.885739 25.420847 24.438345 -388.702 0 1210400 -388.70281 -388.70281 -80.45985 -25.971589 -123.96124 -91.446725 -388.70281 0 1210500 -388.70284 -388.70284 1.9621862 2.8674185 1.414435 1.6047051 -388.70284 0 1210600 -388.70284 -388.70284 -0.52979012 -0.033803032 -0.10842828 -1.447139 -388.70284 0 1210700 -388.70284 -388.70284 0.54857439 1.3771733 -0.19971163 0.46826152 -388.70284 0 1210800 -388.70284 -388.70284 -0.13307533 -0.084871575 -0.33846902 0.024114602 -388.70284 0 1210900 -388.70284 -388.70284 -0.22983047 -0.16907416 -0.21880716 -0.30161011 -388.70284 0 1211000 -388.70284 -388.70284 0.14024234 0.058497205 0.074384589 0.28784521 -388.70284 0 1211100 -388.70284 -388.70284 0.031539473 0.040698462 0.026953666 0.026966291 -388.70284 0 1211200 -388.70284 -388.70284 -0.00031486886 -0.00021295509 -0.00093252135 0.00020086987 -388.70284 0 1211300 -388.70284 -388.70284 4.0448851e-05 0.00056200789 -0.00038273212 -5.7929215e-05 -388.70284 0 1211400 -388.70284 -388.70284 1.8997319e-05 1.9649797e-05 1.9418086e-05 1.7924074e-05 -388.70284 0 1211472 -388.70284 -388.70284 1.9166229e-07 2.9457385e-07 -1.9495853e-08 2.9990887e-07 -388.70284 0 Loop time of 1.12826 on 1 procs for 1201 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69853661 -388.702840332 -388.702840332 Force two-norm initial, final = 0.463304 5.03364e-10 Force max component initial, final = 0.353804 3.57949e-10 Final line search alpha, max atom move = 1 3.57949e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96512 | 0.96512 | 0.96512 | 0.0 | 85.54 Neigh | 0.042303 | 0.042303 | 0.042303 | 0.0 | 3.75 Comm | 0.028454 | 0.028454 | 0.028454 | 0.0 | 2.52 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.10 Other | | 0.09096 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 79 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211472 -388.7549 -388.7549 -180.99255 -141.1696 -43.066419 -358.74163 -388.7549 0 1211500 -388.7586 -388.7586 12.419091 2.3856647 16.837037 18.034571 -388.7586 0 1211600 -388.75922 -388.75922 3.3051925 2.7934853 6.4147219 0.70737033 -388.75922 0 1211700 -388.75922 -388.75922 -0.20300207 -0.20024328 -0.21341393 -0.19534901 -388.75922 0 1211800 -388.75923 -388.75923 -0.073484187 -0.1352213 0.12187877 -0.20711003 -388.75923 0 1211900 -388.75923 -388.75923 0.000242782 0.00026325029 0.00027343103 0.00019166469 -388.75923 0 1212000 -388.75923 -388.75923 3.164539e-08 -1.1428686e-06 1.7100738e-06 -4.7226908e-07 -388.75923 0 1212100 -388.75923 -388.75923 -5.822124e-07 -5.3457597e-07 -5.9515795e-07 -6.1690327e-07 -388.75923 0 1212186 -388.75923 -388.75923 5.1277439e-09 5.1809584e-09 5.9894424e-09 4.2128309e-09 -388.75923 0 Loop time of 0.569934 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.754902491 -388.75922517 -388.75922517 Force two-norm initial, final = 0.488953 1.21677e-11 Force max component initial, final = 0.427819 7.13791e-12 Final line search alpha, max atom move = 1 7.13791e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46965 | 0.46965 | 0.46965 | 0.0 | 82.40 Neigh | 0.023987 | 0.023987 | 0.023987 | 0.0 | 4.21 Comm | 0.01832 | 0.01832 | 0.01832 | 0.0 | 3.21 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.13 Other | | 0.05709 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212186 -388.82543 -388.82543 -198.47927 -132.19269 -35.916204 -427.32892 -388.82543 0 1212200 -388.82922 -388.82922 -20.264055 -50.57725 -20.040863 9.8259459 -388.82922 0 1212300 -388.83032 -388.83032 -28.79594 -24.683343 -24.373719 -37.330758 -388.83032 0 1212400 -388.83035 -388.83035 0.89805453 1.0889669 1.5524252 0.052771466 -388.83035 0 1212500 -388.83035 -388.83035 1.6474572 3.1919269 1.618891 0.13155383 -388.83035 0 1212600 -388.83035 -388.83035 0.0083875481 0.10399892 -0.15079947 0.071963192 -388.83035 0 1212700 -388.83035 -388.83035 0.0514337 0.14555382 -0.019018482 0.027765758 -388.83035 0 1212800 -388.83035 -388.83035 8.6392706e-05 0.00072368681 -0.00012384918 -0.00034065952 -388.83035 0 1212854 -388.83035 -388.83035 1.01349e-05 2.3459571e-05 1.4489342e-06 5.4961945e-06 -388.83035 0 Loop time of 0.66569 on 1 procs for 668 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.825426195 -388.830351256 -388.830351256 Force two-norm initial, final = 0.566983 3.70192e-08 Force max component initial, final = 0.509331 2.79472e-08 Final line search alpha, max atom move = 1 2.79472e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52285 | 0.52285 | 0.52285 | 0.0 | 78.54 Neigh | 0.051392 | 0.051392 | 0.051392 | 0.0 | 7.72 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 2.63 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.10 Other | | 0.0731 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 93 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212854 -388.90963 -388.90963 -264.96963 -232.30629 -51.125162 -511.47744 -388.90963 0 1212900 -388.91526 -388.91526 -3.8248849 -9.6369274 1.2982791 -3.1360063 -388.91526 0 1213000 -388.91567 -388.91567 8.7769832 1.9734022 11.156471 13.201077 -388.91567 0 1213100 -388.91569 -388.91569 1.7656733 1.0585981 3.4022602 0.83616154 -388.91569 0 1213200 -388.91569 -388.91569 0.33943035 0.16770981 0.6064903 0.24409095 -388.91569 0 1213300 -388.91569 -388.91569 -0.1168326 -0.047822415 -0.36481567 0.062140288 -388.91569 0 1213400 -388.91569 -388.91569 -0.082556388 -0.18635619 -0.058640242 -0.0026727351 -388.91569 0 1213420 -388.91569 -388.91569 -0.038496782 -0.042234302 -0.048301231 -0.024954812 -388.91569 0 Loop time of 0.597514 on 1 procs for 566 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.909625228 -388.915691509 -388.915691509 Force two-norm initial, final = 0.708218 0.000105902 Force max component initial, final = 0.609305 5.74991e-05 Final line search alpha, max atom move = 1 5.74991e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48892 | 0.48892 | 0.48892 | 0.0 | 81.83 Neigh | 0.028744 | 0.028744 | 0.028744 | 0.0 | 4.81 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 2.50 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.10 Other | | 0.06423 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213420 -389.0089 -389.0089 -378.61576 -294.93496 -120.47101 -720.44132 -389.0089 0 1213500 -389.01849 -389.01849 -28.38607 -29.955145 -27.731272 -27.471793 -389.01849 0 1213600 -389.01875 -389.01875 1.1133713 2.2247725 -0.06815397 1.1834952 -389.01875 0 1213700 -389.01876 -389.01876 2.4232542 4.2334299 2.3111584 0.72517439 -389.01876 0 1213800 -389.01876 -389.01876 -0.76660717 -1.56664 0.49261866 -1.2258001 -389.01876 0 1213900 -389.01876 -389.01876 -0.17509258 -0.11358884 -0.32807116 -0.083617732 -389.01876 0 1214000 -389.01876 -389.01876 -0.089357319 -0.10481179 -0.019220619 -0.14403955 -389.01876 0 1214100 -389.01876 -389.01876 -0.034209579 -0.025212358 -0.10671504 0.029298659 -389.01876 0 1214171 -389.01876 -389.01876 0.00035967884 0.0020751034 -0.0073787112 0.0063826443 -389.01876 0 Loop time of 0.88363 on 1 procs for 751 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00890385 -389.018756888 -389.018756888 Force two-norm initial, final = 0.974671 1.47934e-05 Force max component initial, final = 0.857723 8.77558e-06 Final line search alpha, max atom move = 1 8.77558e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75459 | 0.75459 | 0.75459 | 0.0 | 85.40 Neigh | 0.047225 | 0.047225 | 0.047225 | 0.0 | 5.34 Comm | 0.021197 | 0.021197 | 0.021197 | 0.0 | 2.40 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.09 Other | | 0.0597 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 119 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214171 -389.12605 -389.12605 -386.10795 -215.5021 -111.93048 -830.89126 -389.12605 0 1214200 -389.13484 -389.13484 -16.486643 -22.759106 -14.104281 -12.596541 -389.13484 0 1214300 -389.13568 -389.13568 -2.2889454 0.95589908 -7.0441833 -0.77855211 -389.13568 0 1214400 -389.13572 -389.13572 0.49505489 0.40978747 0.65854391 0.41683329 -389.13572 0 1214500 -389.13573 -389.13573 -0.12713986 0.25304379 -0.17995205 -0.45451132 -389.13573 0 1214600 -389.13573 -389.13573 -0.0030197066 -0.004945041 -0.010877793 0.0067637138 -389.13573 0 1214700 -389.13573 -389.13573 -0.00053831325 0.00058519765 -0.0031873083 0.00098717092 -389.13573 0 1214800 -389.13573 -389.13573 -0.00011454949 0.00014921843 -6.0326895e-06 -0.0004868342 -389.13573 0 1214900 -389.13573 -389.13573 -1.9478282e-07 -3.4581983e-06 -3.4500026e-06 6.3238525e-06 -389.13573 0 1215000 -389.13573 -389.13573 -3.3078708e-09 -8.0865821e-08 9.5390356e-08 -2.4448148e-08 -389.13573 0 1215021 -389.13573 -389.13573 8.6554245e-09 8.8612728e-09 8.3074928e-09 8.797508e-09 -389.13573 0 Loop time of 0.65537 on 1 procs for 850 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.126051893 -389.135726079 -389.135726079 Force two-norm initial, final = 1.07006 2.18954e-11 Force max component initial, final = 0.988383 1.05328e-11 Final line search alpha, max atom move = 1 1.05328e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52601 | 0.52601 | 0.52601 | 0.0 | 80.26 Neigh | 0.044283 | 0.044283 | 0.044283 | 0.0 | 6.76 Comm | 0.0221 | 0.0221 | 0.0221 | 0.0 | 3.37 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.12 Other | | 0.06201 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215021 -389.24366 -389.24366 -315.52885 -146.81451 -74.35781 -725.41424 -389.24366 0 1215100 -389.25108 -389.25108 7.3625655 19.093146 -6.7581801 9.7527304 -389.25108 0 1215200 -389.25118 -389.25118 3.0288917 4.644136 2.077369 2.3651701 -389.25118 0 1215300 -389.25119 -389.25119 0.49758507 2.5489241 0.48463769 -1.5408066 -389.25119 0 1215400 -389.2512 -389.2512 -0.19641617 -0.51968321 0.14925048 -0.21881578 -389.2512 0 1215500 -389.2512 -389.2512 -0.040370498 -0.053806738 -0.040867824 -0.026436931 -389.2512 0 1215600 -389.2512 -389.2512 0.0069838087 0.0056714215 0.0067829393 0.0084970654 -389.2512 0 1215700 -389.2512 -389.2512 0.00032977785 0.00022416376 0.00019145579 0.000573714 -389.2512 0 1215800 -389.2512 -389.2512 1.7923163e-05 1.7816854e-05 1.6305779e-05 1.9646855e-05 -389.2512 0 1215900 -389.2512 -389.2512 -1.151143e-08 -7.9873833e-09 -1.0474036e-08 -1.6072871e-08 -389.2512 0 1215922 -389.2512 -389.2512 -2.9671436e-09 2.7798598e-09 -3.9225484e-09 -7.7587422e-09 -389.2512 0 Loop time of 0.820141 on 1 procs for 901 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243660388 -389.251199203 -389.251199203 Force two-norm initial, final = 0.928937 1.66519e-11 Force max component initial, final = 0.862337 9.22514e-12 Final line search alpha, max atom move = 1 9.22514e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67596 | 0.67596 | 0.67596 | 0.0 | 82.42 Neigh | 0.039298 | 0.039298 | 0.039298 | 0.0 | 4.79 Comm | 0.022616 | 0.022616 | 0.022616 | 0.0 | 2.76 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.11 Other | | 0.08117 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215922 -389.34803 -389.34803 -268.84317 -100.23774 -128.89406 -577.39771 -389.34803 0 1216000 -389.3535 -389.3535 -30.760767 -28.081767 -43.744591 -20.455943 -389.3535 0 1216100 -389.35358 -389.35358 -0.43675431 -0.52082508 -1.4095904 0.62015256 -389.35358 0 1216200 -389.35358 -389.35358 -0.092804793 -0.14090672 -0.13499826 -0.0025093985 -389.35358 0 1216300 -389.35358 -389.35358 -0.019189435 -0.012298769 -0.029680432 -0.015589105 -389.35358 0 1216350 -389.35358 -389.35358 -0.00042489434 0.0060275161 -0.0020974577 -0.0052047415 -389.35358 0 Loop time of 0.722695 on 1 procs for 428 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348030157 -389.353582094 -389.353582094 Force two-norm initial, final = 0.757466 9.98562e-06 Force max component initial, final = 0.686056 7.15762e-06 Final line search alpha, max atom move = 1 7.15762e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55889 | 0.55889 | 0.55889 | 0.0 | 77.33 Neigh | 0.063598 | 0.063598 | 0.063598 | 0.0 | 8.80 Comm | 0.035946 | 0.035946 | 0.035946 | 0.0 | 4.97 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.06 Other | | 0.06372 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216350 -389.43122 -389.43122 -178.87941 -40.006831 -90.491464 -406.13993 -389.43122 0 1216400 -389.43444 -389.43444 16.04777 21.28507 24.337762 2.5204772 -389.43444 0 1216500 -389.43456 -389.43456 -0.7927442 -1.2338558 -2.5281004 1.3837236 -389.43456 0 1216600 -389.43457 -389.43457 -0.43572435 -0.46322357 -0.35652399 -0.48742549 -389.43457 0 1216700 -389.43457 -389.43457 -0.31624213 -0.44580392 -0.088564188 -0.41435827 -389.43457 0 1216800 -389.43457 -389.43457 -0.072118193 -0.086634594 -0.0665063 -0.063213685 -389.43457 0 1216900 -389.43457 -389.43457 -8.5657879e-05 -0.00012962014 -0.0033172714 0.0031899179 -389.43457 0 1217000 -389.43457 -389.43457 0.00012507521 0.00018480059 -0.00071585064 0.00090627568 -389.43457 0 1217100 -389.43457 -389.43457 1.9969457e-06 -4.5239771e-06 -5.1443536e-05 6.195835e-05 -389.43457 0 1217172 -389.43457 -389.43457 -1.7048958e-08 3.6787176e-06 -4.7201292e-07 -3.2578516e-06 -389.43457 0 Loop time of 0.906955 on 1 procs for 822 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431218437 -389.434565745 -389.434565745 Force two-norm initial, final = 0.535848 5.88523e-09 Force max component initial, final = 0.482376 4.36723e-09 Final line search alpha, max atom move = 1 4.36723e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71296 | 0.71296 | 0.71296 | 0.0 | 78.61 Neigh | 0.049862 | 0.049862 | 0.049862 | 0.0 | 5.50 Comm | 0.046422 | 0.046422 | 0.046422 | 0.0 | 5.12 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.09 Other | | 0.0967 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 91 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217172 -389.48769 -389.48769 -143.63903 -39.992063 -144.41488 -246.51015 -389.48769 0 1217200 -389.48916 -389.48916 -48.222621 -50.312883 -42.00373 -52.35125 -389.48916 0 1217300 -389.48924 -389.48924 -1.7688124 -0.68709818 -1.3586256 -3.2607133 -389.48924 0 1217400 -389.48925 -389.48925 -0.62015336 -1.2928931 3.5432927 -4.1108597 -389.48925 0 1217500 -389.48925 -389.48925 -0.072881035 0.3011491 -0.24866035 -0.27113185 -389.48925 0 1217600 -389.48925 -389.48925 0.052875541 -0.02908828 0.10141924 0.086295661 -389.48925 0 1217700 -389.48925 -389.48925 0.0075505755 0.0027071035 0.0090269562 0.010917667 -389.48925 0 1217800 -389.48925 -389.48925 0.00031554675 0.00018259029 0.00045936927 0.00030468069 -389.48925 0 1217900 -389.48925 -389.48925 -6.8686367e-07 -2.9884774e-07 -4.2716206e-07 -1.3345812e-06 -389.48925 0 1218000 -389.48925 -389.48925 4.4640522e-09 -7.9759611e-09 -3.8052309e-08 5.9420426e-08 -389.48925 0 1218100 -389.48925 -389.48925 -2.1519213e-09 -2.9903395e-09 -2.5935855e-09 -8.7183884e-10 -389.48925 0 1218151 -389.48925 -389.48925 -4.963901e-09 -5.1694573e-09 -6.345352e-09 -3.3768938e-09 -389.48925 0 Loop time of 1.25025 on 1 procs for 979 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 = -389.48769141 -389.489248799 -389.489248799 Force two-norm initial, final = 0.370758 1.10504e-11 Force max component initial, final = 0.292699 7.53375e-12 Final line search alpha, max atom move = 1 7.53375e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0795 | 1.0795 | 1.0795 | 0.0 | 86.34 Neigh | 0.014752 | 0.014752 | 0.014752 | 0.0 | 1.18 Comm | 0.022479 | 0.022479 | 0.022479 | 0.0 | 1.80 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.08 Other | | 0.1323 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218151 -389.5129 -389.5129 -61.10869 46.534766 -69.591116 -160.26972 -389.5129 0 1218200 -389.51316 -389.51316 -0.23425537 3.1536283 0.17516301 -4.0315574 -389.51316 0 1218300 -389.51317 -389.51317 1.0000803 1.5249627 0.8614398 0.61383845 -389.51317 0 1218400 -389.51317 -389.51317 0.12933295 0.030817415 -0.31663696 0.67381839 -389.51317 0 1218500 -389.51317 -389.51317 0.020496633 0.042247285 0.11909514 -0.09985253 -389.51317 0 1218600 -389.51317 -389.51317 -0.00048812339 -0.00086931349 -8.4923066e-05 -0.00051013362 -389.51317 0 1218700 -389.51317 -389.51317 -0.00019312224 -0.0001508842 -0.00017685985 -0.00025162268 -389.51317 0 1218800 -389.51317 -389.51317 -1.5198297e-05 -1.6390781e-05 -1.2696417e-05 -1.6507692e-05 -389.51317 0 1218900 -389.51317 -389.51317 2.0562684e-07 -9.1671426e-07 -2.3296002e-06 3.8631949e-06 -389.51317 0 1219000 -389.51317 -389.51317 4.5116393e-08 -1.5361153e-08 8.1227839e-09 1.4258755e-07 -389.51317 0 1219100 -389.51317 -389.51317 6.1296091e-09 1.7714142e-08 9.2103751e-11 5.8258136e-10 -389.51317 0 1219106 -389.51317 -389.51317 3.231103e-09 3.3998157e-09 3.4756949e-09 2.8177984e-09 -389.51317 0 Loop time of 1.42299 on 1 procs for 955 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.512902806 -389.513169387 -389.513169387 Force two-norm initial, final = 0.219891 7.44763e-12 Force max component initial, final = 0.190259 4.12603e-12 Final line search alpha, max atom move = 1 4.12603e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2603 | 1.2603 | 1.2603 | 0.0 | 88.57 Neigh | 0.012684 | 0.012684 | 0.012684 | 0.0 | 0.89 Comm | 0.041143 | 0.041143 | 0.041143 | 0.0 | 2.89 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.07 Other | | 0.1077 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219106 -389.50249 -389.50249 50.488042 84.506741 -6.0400059 72.997392 -389.50249 0 1219200 -389.50283 -389.50283 -1.9505686 -2.8701441 -0.78824298 -2.1933186 -389.50283 0 1219300 -389.50283 -389.50283 -0.67966023 -0.34267693 -0.74059041 -0.95571334 -389.50283 0 1219400 -389.50283 -389.50283 -0.032659093 -0.0045164052 0.025651095 -0.11911197 -389.50283 0 1219500 -389.50283 -389.50283 -0.0011212246 -0.00099747116 -0.0023652351 -9.6747393e-07 -389.50283 0 1219558 -389.50283 -389.50283 -0.0029386815 -0.0015881679 -0.0029669916 -0.0042608852 -389.50283 0 Loop time of 0.513239 on 1 procs for 452 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502487413 -389.502832853 -389.502832853 Force two-norm initial, final = 0.152095 6.77363e-06 Force max component initial, final = 0.100311 5.05787e-06 Final line search alpha, max atom move = 1 5.05787e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44363 | 0.44363 | 0.44363 | 0.0 | 86.44 Neigh | 0.0091932 | 0.0091932 | 0.0091932 | 0.0 | 1.79 Comm | 0.018845 | 0.018845 | 0.018845 | 0.0 | 3.67 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.08 Other | | 0.04107 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219558 -389.46343 -389.46343 85.13216 52.435689 35.326127 167.63466 -389.46343 0 1219600 -389.46443 -389.46443 -17.53449 -17.474446 -20.873433 -14.255592 -389.46443 0 1219700 -389.46445 -389.46445 0.13055646 0.12127989 0.17357903 0.096810447 -389.46445 0 1219800 -389.46445 -389.46445 -0.3183518 -0.3780065 -0.54205167 -0.034997213 -389.46445 0 1219900 -389.46445 -389.46445 -0.14183413 -0.20388488 -0.1088727 -0.11274481 -389.46445 0 1220000 -389.46445 -389.46445 -0.00044248403 0.0036159934 0.0014725012 -0.0064159467 -389.46445 0 1220067 -389.46445 -389.46445 0.0014086433 0.0016400804 0.0012374694 0.0013483803 -389.46445 0 Loop time of 0.384075 on 1 procs for 509 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46342596 -389.464448823 -389.464448823 Force two-norm initial, final = 0.248497 2.94713e-06 Force max component initial, final = 0.199001 1.94722e-06 Final line search alpha, max atom move = 1 1.94722e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31733 | 0.31733 | 0.31733 | 0.0 | 82.62 Neigh | 0.017402 | 0.017402 | 0.017402 | 0.0 | 4.53 Comm | 0.012123 | 0.012123 | 0.012123 | 0.0 | 3.16 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.12 Other | | 0.03666 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220067 -389.40353 -389.40353 139.72581 20.945806 77.230942 321.00067 -389.40353 0 1220100 -389.4054 -389.4054 -17.672271 4.3591232 21.243509 -78.619446 -389.4054 0 1220200 -389.40548 -389.40548 5.8290256 3.8111251 9.8568173 3.8191343 -389.40548 0 1220300 -389.40548 -389.40548 0.3701417 0.16523445 0.47687275 0.4683179 -389.40548 0 1220400 -389.40548 -389.40548 0.093418203 0.21938625 0.13683582 -0.075967465 -389.40548 0 1220500 -389.40548 -389.40548 0.023601779 0.045291623 0.020814541 0.004699174 -389.40548 0 1220600 -389.40548 -389.40548 0.00012516161 0.00039615317 -0.00024582229 0.00022515396 -389.40548 0 1220700 -389.40548 -389.40548 5.4905313e-06 -1.1704433e-06 1.3348607e-05 4.2934306e-06 -389.40548 0 1220784 -389.40548 -389.40548 1.1106739e-07 -3.0407331e-06 -1.2508769e-06 4.6248123e-06 -389.40548 0 Loop time of 0.768469 on 1 procs for 717 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 = -389.403533361 -389.405481801 -389.405481801 Force two-norm initial, final = 0.427535 8.47569e-09 Force max component initial, final = 0.381108 5.4904e-09 Final line search alpha, max atom move = 1 5.4904e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63169 | 0.63169 | 0.63169 | 0.0 | 82.20 Neigh | 0.030092 | 0.030092 | 0.030092 | 0.0 | 3.92 Comm | 0.033503 | 0.033503 | 0.033503 | 0.0 | 4.36 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.16 Other | | 0.07182 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220784 -389.33217 -389.33217 173.34143 0.60944457 100.67668 418.73817 -389.33217 0 1220800 -389.33453 -389.33453 -13.013679 9.0496911 -24.331325 -23.759402 -389.33453 0 1220900 -389.33483 -389.33483 -0.6627417 -0.81314105 -0.58922297 -0.58586107 -389.33483 0 1221000 -389.33483 -389.33483 0.99738189 1.3057613 0.53924872 1.1471356 -389.33483 0 1221100 -389.33484 -389.33484 0.16399911 0.43029593 -0.55476537 0.61646679 -389.33484 0 1221200 -389.33484 -389.33484 -0.10893884 -0.064261886 -0.022581101 -0.23997352 -389.33484 0 1221300 -389.33484 -389.33484 -0.13535057 -0.046817324 -0.2153226 -0.14391178 -389.33484 0 1221400 -389.33484 -389.33484 -0.081162836 -0.11648556 0.0039029537 -0.1309059 -389.33484 0 1221500 -389.33484 -389.33484 0.0090812982 0.020226354 0.012727059 -0.0057095183 -389.33484 0 1221527 -389.33484 -389.33484 -4.6360026e-05 -2.3050592e-05 -0.00045302738 0.0003369979 -389.33484 0 Loop time of 1.15177 on 1 procs for 743 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332165485 -389.334835523 -389.334835523 Force two-norm initial, final = 0.545772 9.94934e-07 Force max component initial, final = 0.497243 5.3809e-07 Final line search alpha, max atom move = 1 5.3809e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95711 | 0.95711 | 0.95711 | 0.0 | 83.10 Neigh | 0.063253 | 0.063253 | 0.063253 | 0.0 | 5.49 Comm | 0.046501 | 0.046501 | 0.046501 | 0.0 | 4.04 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.07 Other | | 0.08398 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221527 -389.25919 -389.25919 168.0108 -18.710321 92.293163 430.44956 -389.25919 0 1221600 -389.26173 -389.26173 -0.90963506 -2.9330593 1.8630141 -1.65886 -389.26173 0 1221700 -389.26177 -389.26177 -1.3980747 -1.069032 -0.7772303 -2.3479618 -389.26177 0 1221800 -389.26177 -389.26177 -1.0612206 -2.0711649 -0.15917918 -0.95331766 -389.26177 0 1221900 -389.26177 -389.26177 0.16215686 -0.583866 0.086090737 0.98424584 -389.26177 0 1222000 -389.26177 -389.26177 0.016338179 0.0072010952 0.057069802 -0.015256359 -389.26177 0 1222100 -389.26177 -389.26177 -8.7720953e-05 1.83229e-05 -0.00043126519 0.00014977944 -389.26177 0 1222193 -389.26177 -389.26177 1.2332867e-07 -3.0408893e-07 -6.2833515e-07 1.3024101e-06 -389.26177 0 Loop time of 0.971115 on 1 procs for 666 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.259188796 -389.261768014 -389.261768014 Force two-norm initial, final = 0.55476 3.41504e-09 Force max component initial, final = 0.511279 1.54679e-09 Final line search alpha, max atom move = 1 1.54679e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82651 | 0.82651 | 0.82651 | 0.0 | 85.11 Neigh | 0.036021 | 0.036021 | 0.036021 | 0.0 | 3.71 Comm | 0.041894 | 0.041894 | 0.041894 | 0.0 | 4.31 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.0658 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222193 -389.1913 -389.1913 154.13293 -7.145906 76.01388 393.53082 -389.1913 0 1222200 -389.19279 -389.19279 -17.15223 -32.434872 -19.707974 0.68615698 -389.19279 0 1222300 -389.19336 -389.19336 -9.9242586 -7.4227467 -11.43175 -10.918279 -389.19336 0 1222400 -389.19338 -389.19338 0.054971427 -0.98248975 1.6811748 -0.53377072 -389.19338 0 1222500 -389.19338 -389.19338 0.12388764 0.12612579 0.13394965 0.11158748 -389.19338 0 1222600 -389.19338 -389.19338 0.0078152281 0.0090391194 0.0071244963 0.0072820686 -389.19338 0 1222700 -389.19338 -389.19338 1.1808601e-05 -5.9135949e-06 3.6113639e-05 5.2257581e-06 -389.19338 0 1222712 -389.19338 -389.19338 -4.9826861e-09 9.952438e-07 2.2396965e-06 -3.2498884e-06 -389.19338 0 Loop time of 0.485206 on 1 procs for 519 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.191301595 -389.193375558 -389.193375558 Force two-norm initial, final = 0.503137 5.44285e-09 Force max component initial, final = 0.467547 3.86074e-09 Final line search alpha, max atom move = 1 3.86074e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40071 | 0.40071 | 0.40071 | 0.0 | 82.59 Neigh | 0.017287 | 0.017287 | 0.017287 | 0.0 | 3.56 Comm | 0.011821 | 0.011821 | 0.011821 | 0.0 | 2.44 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.09 Other | | 0.05484 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222712 -389.13372 -389.13372 143.63223 30.758845 57.380804 342.75705 -389.13372 0 1222800 -389.13526 -389.13526 6.1114753 1.9626471 11.386185 4.9855939 -389.13526 0 1222900 -389.13527 -389.13527 -1.3742772 -2.0111623 -1.2807188 -0.83095048 -389.13527 0 1223000 -389.13527 -389.13527 0.17373967 0.2031146 0.15265225 0.16545216 -389.13527 0 1223100 -389.13527 -389.13527 0.0051740782 0.0053618707 0.0052867285 0.0048736355 -389.13527 0 1223200 -389.13527 -389.13527 0.0030438472 0.002705102 0.0036598669 0.0027665728 -389.13527 0 1223300 -389.13527 -389.13527 -2.6018369e-07 2.4060688e-06 -1.0060876e-06 -2.1805322e-06 -389.13527 0 1223396 -389.13527 -389.13527 -5.6551556e-08 -1.1364033e-07 7.017349e-08 -1.2618782e-07 -389.13527 0 Loop time of 1.03345 on 1 procs for 684 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.1337237 -389.135266892 -389.135266892 Force two-norm initial, final = 0.436422 2.28664e-10 Force max component initial, final = 0.407322 1.49948e-10 Final line search alpha, max atom move = 1 1.49948e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86664 | 0.86664 | 0.86664 | 0.0 | 83.86 Neigh | 0.071426 | 0.071426 | 0.071426 | 0.0 | 6.91 Comm | 0.016679 | 0.016679 | 0.016679 | 0.0 | 1.61 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.06 Other | | 0.07793 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223396 -389.08975 -389.08975 90.299068 -27.955359 23.360785 275.49178 -389.08975 0 1223400 -389.08987 -389.08987 -72.426789 -165.73159 -129.61652 78.067746 -389.08987 0 1223500 -389.09066 -389.09066 -0.37559784 -0.0087949924 -0.21530308 -0.90269544 -389.09066 0 1223600 -389.09067 -389.09067 0.17685469 -0.03434419 0.24288905 0.32201921 -389.09067 0 1223700 -389.09067 -389.09067 -0.0014594318 0.15433075 -0.051403282 -0.10730576 -389.09067 0 1223800 -389.09067 -389.09067 -0.092308548 -0.14997291 -0.086034921 -0.040917814 -389.09067 0 1223900 -389.09067 -389.09067 -0.00058109467 -0.00050412988 -0.00064267294 -0.00059648119 -389.09067 0 1224000 -389.09067 -389.09067 -6.4383742e-06 7.4297391e-05 1.0290493e-05 -0.00010390301 -389.09067 0 1224100 -389.09067 -389.09067 -1.5141774e-08 1.1100311e-07 -1.0747239e-07 -4.8956038e-08 -389.09067 0 1224200 -389.09067 -389.09067 -6.5462745e-09 4.6731121e-08 -4.1549299e-08 -2.4820646e-08 -389.09067 0 1224266 -389.09067 -389.09067 -3.9578868e-08 -3.7625076e-08 -3.9890199e-08 -4.1221328e-08 -389.09067 0 Loop time of 0.923223 on 1 procs for 870 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089745021 -389.090666425 -389.090666425 Force two-norm initial, final = 0.345738 8.25455e-11 Force max component initial, final = 0.327463 4.89916e-11 Final line search alpha, max atom move = 1 4.89916e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7314 | 0.7314 | 0.7314 | 0.0 | 79.22 Neigh | 0.04197 | 0.04197 | 0.04197 | 0.0 | 4.55 Comm | 0.032246 | 0.032246 | 0.032246 | 0.0 | 3.49 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.09 Other | | 0.1166 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 74 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224266 -389.05607 -389.05607 85.818976 9.9477072 5.6482279 241.86099 -389.05607 0 1224300 -389.05667 -389.05667 -11.398581 -10.890903 -7.0751475 -16.229692 -389.05667 0 1224400 -389.05672 -389.05672 -2.0942039 -0.43190699 -4.8238227 -1.026882 -389.05672 0 1224500 -389.05672 -389.05672 0.17752698 -0.051153699 0.1570827 0.42665194 -389.05672 0 1224600 -389.05672 -389.05672 -0.031182093 -0.032106861 -0.017168299 -0.044271119 -389.05672 0 1224700 -389.05672 -389.05672 4.543465e-06 6.7129772e-05 2.2332002e-05 -7.5831379e-05 -389.05672 0 1224701 -389.05672 -389.05672 -0.00018367299 -9.6898985e-05 -0.00027711205 -0.00017700795 -389.05672 0 Loop time of 0.526795 on 1 procs for 435 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056074819 -389.056722935 -389.056722935 Force two-norm initial, final = 0.299006 4.43424e-07 Force max component initial, final = 0.287533 3.29524e-07 Final line search alpha, max atom move = 1 3.29524e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40366 | 0.40366 | 0.40366 | 0.0 | 76.63 Neigh | 0.049497 | 0.049497 | 0.049497 | 0.0 | 9.40 Comm | 0.027432 | 0.027432 | 0.027432 | 0.0 | 5.21 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.09 Other | | 0.04562 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224701 -389.0352 -389.0352 150.41072 182.63 17.723374 250.87878 -389.0352 0 1224800 -389.03583 -389.03583 -2.1096492 -1.5302715 -3.0886788 -1.7099973 -389.03583 0 1224900 -389.03583 -389.03583 0.068826363 0.12798599 -0.18760455 0.26609766 -389.03583 0 1225000 -389.03583 -389.03583 0.070602953 -0.18297387 0.29263185 0.10215088 -389.03583 0 1225100 -389.03583 -389.03583 -0.027325603 0.17609549 -0.11798356 -0.14008874 -389.03583 0 1225200 -389.03583 -389.03583 0.0079226707 0.0072400266 0.0081103886 0.008417597 -389.03583 0 1225244 -389.03583 -389.03583 0.0013828488 -0.002099337 0.0025997503 0.0036481329 -389.03583 0 Loop time of 0.388682 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035199486 -389.035833914 -389.035833914 Force two-norm initial, final = 0.376225 5.94688e-06 Force max component initial, final = 0.298298 4.33781e-06 Final line search alpha, max atom move = 1 4.33781e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32352 | 0.32352 | 0.32352 | 0.0 | 83.23 Neigh | 0.014965 | 0.014965 | 0.014965 | 0.0 | 3.85 Comm | 0.012424 | 0.012424 | 0.012424 | 0.0 | 3.20 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.12 Other | | 0.0372 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225244 -389.02826 -389.02826 76.924528 53.896472 8.3758138 168.5013 -389.02826 0 1225300 -389.02844 -389.02844 -1.5096444 -7.9222753 9.6267653 -6.2334232 -389.02844 0 1225400 -389.02846 -389.02846 -0.051556169 0.09778157 -0.17799002 -0.074460055 -389.02846 0 1225500 -389.02846 -389.02846 -0.15062015 -0.19251017 -0.11019239 -0.14915789 -389.02846 0 1225600 -389.02846 -389.02846 0.16531 0.11537391 0.20636678 0.1741893 -389.02846 0 1225700 -389.02846 -389.02846 0.00077572516 -0.00014036453 0.0027131129 -0.00024557287 -389.02846 0 1225800 -389.02846 -389.02846 2.9254144e-05 3.0229797e-05 3.2166921e-05 2.5365713e-05 -389.02846 0 1225900 -389.02846 -389.02846 2.7762422e-07 -1.6286511e-06 3.0373078e-06 -5.757841e-07 -389.02846 0 1226000 -389.02846 -389.02846 -3.0697373e-08 6.7604126e-08 -1.1497805e-07 -4.471819e-08 -389.02846 0 1226100 -389.02846 -389.02846 6.282881e-09 9.664456e-09 8.809148e-09 3.7503895e-10 -389.02846 0 1226146 -389.02846 -389.02846 -1.7978446e-09 -9.2672638e-10 -4.0622209e-09 -4.0458634e-10 -389.02846 0 Loop time of 0.640848 on 1 procs for 902 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028258044 -389.028455955 -389.028455955 Force two-norm initial, final = 0.212522 5.11928e-12 Force max component initial, final = 0.200399 4.83226e-12 Final line search alpha, max atom move = 1 4.83226e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5474 | 0.5474 | 0.5474 | 0.0 | 85.42 Neigh | 0.010447 | 0.010447 | 0.010447 | 0.0 | 1.63 Comm | 0.01977 | 0.01977 | 0.01977 | 0.0 | 3.08 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.13 Other | | 0.06224 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14403 ave 14403 max 14403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14403 Ave neighs/atom = 124.164 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226146 -389.03173 -389.03173 -25.246892 -132.18936 -6.6901609 63.138846 -389.03173 0 1226200 -389.03181 -389.03181 -1.0992096 0.474108 -0.85564319 -2.9160937 -389.03181 0 1226300 -389.03181 -389.03181 0.15614099 0.15924588 0.10013606 0.20904103 -389.03181 0 1226400 -389.03181 -389.03181 0.064103694 0.045317542 0.081317656 0.065675883 -389.03181 0 1226500 -389.03181 -389.03181 -0.08233276 -0.16653982 -0.14482553 0.064367063 -389.03181 0 1226600 -389.03181 -389.03181 -0.025202289 -0.029718245 -0.031966988 -0.013921633 -389.03181 0 1226700 -389.03181 -389.03181 -1.08097e-05 -0.00048555293 0.00035837517 9.4748661e-05 -389.03181 0 1226800 -389.03181 -389.03181 4.4437388e-07 3.6435173e-07 6.6632557e-07 3.0244434e-07 -389.03181 0 1226857 -389.03181 -389.03181 -1.060028e-07 2.3750481e-06 3.6007897e-06 -6.2938462e-06 -389.03181 0 Loop time of 0.968969 on 1 procs for 711 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031727544 -389.031809118 -389.031809118 Force two-norm initial, final = 0.177047 9.12943e-09 Force max component initial, final = 0.157234 7.48512e-09 Final line search alpha, max atom move = 1 7.48512e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78334 | 0.78334 | 0.78334 | 0.0 | 80.84 Neigh | 0.023071 | 0.023071 | 0.023071 | 0.0 | 2.38 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 1.72 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.07 Other | | 0.1451 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226857 -389.04902 -389.04902 -9.973409 -86.430718 6.3582698 50.152221 -389.04902 0 1226900 -389.04918 -389.04918 -3.8345352 0.0017385381 -3.9106216 -7.5947227 -389.04918 0 1227000 -389.04918 -389.04918 -1.5651732 -3.0748297 0.2627884 -1.8834782 -389.04918 0 1227100 -389.04918 -389.04918 -0.42418167 -0.82804056 -0.71072957 0.26622512 -389.04918 0 1227200 -389.04918 -389.04918 -0.31938879 -0.27616117 -0.70457229 0.022567084 -389.04918 0 1227300 -389.04918 -389.04918 -0.00026051733 -0.0012232546 -0.0013149971 0.0017566997 -389.04918 0 1227400 -389.04918 -389.04918 -4.0328543e-05 6.0672374e-05 -1.4129713e-05 -0.00016752829 -389.04918 0 1227500 -389.04918 -389.04918 0.00020352995 0.00026693889 0.00020458701 0.00013906394 -389.04918 0 1227539 -389.04918 -389.04918 -3.0113708e-06 -2.8082339e-06 -2.8422064e-06 -3.3836722e-06 -389.04918 0 Loop time of 0.719562 on 1 procs for 682 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 = -389.049022195 -389.049182069 -389.049182069 Force two-norm initial, final = 0.129435 9.78424e-09 Force max component initial, final = 0.102804 4.0242e-09 Final line search alpha, max atom move = 1 4.0242e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6369 | 0.6369 | 0.6369 | 0.0 | 88.51 Neigh | 0.0051765 | 0.0051765 | 0.0051765 | 0.0 | 0.72 Comm | 0.02713 | 0.02713 | 0.02713 | 0.0 | 3.77 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.09 Other | | 0.04956 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227539 -389.0781 -389.0781 7.5297098 60.351181 4.9324501 -42.694502 -389.0781 0 1227600 -389.07832 -389.07832 0.31104932 0.28458296 0.50671008 0.14185492 -389.07832 0 1227700 -389.07832 -389.07832 0.065159796 0.011390172 0.071782359 0.11230686 -389.07832 0 1227800 -389.07832 -389.07832 0.0091569134 0.009300895 0.0042495773 0.013920268 -389.07832 0 1227849 -389.07832 -389.07832 -0.031238357 -0.059921127 -0.0083474641 -0.02544648 -389.07832 0 Loop time of 0.247981 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078095128 -389.07832058 -389.07832058 Force two-norm initial, final = 0.106776 7.99863e-05 Force max component initial, final = 0.071783 7.12685e-05 Final line search alpha, max atom move = 1 7.12685e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20738 | 0.20738 | 0.20738 | 0.0 | 83.63 Neigh | 0.0071166 | 0.0071166 | 0.0071166 | 0.0 | 2.87 Comm | 0.0079186 | 0.0079186 | 0.0079186 | 0.0 | 3.19 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.13 Other | | 0.02518 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227849 -389.11646 -389.11646 -106.32887 -47.562869 -46.466865 -224.95686 -389.11646 0 1227900 -389.11727 -389.11727 -0.89028729 -0.80881118 -2.2067425 0.34469183 -389.11727 0 1228000 -389.11728 -389.11728 0.043818382 0.61388249 0.055035046 -0.53746239 -389.11728 0 1228100 -389.11728 -389.11728 -0.059899644 0.12708122 -0.02426295 -0.2825172 -389.11728 0 1228200 -389.11728 -389.11728 -0.024522433 0.0189272 -0.060854759 -0.03163974 -389.11728 0 1228292 -389.11728 -389.11728 0.0048878669 -0.002570855 0.013185214 0.0040492419 -389.11728 0 Loop time of 0.340586 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.116463606 -389.117278676 -389.117278676 Force two-norm initial, final = 0.295243 1.67716e-05 Force max component initial, final = 0.267568 1.56796e-05 Final line search alpha, max atom move = 1 1.56796e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28221 | 0.28221 | 0.28221 | 0.0 | 82.86 Neigh | 0.012845 | 0.012845 | 0.012845 | 0.0 | 3.77 Comm | 0.011011 | 0.011011 | 0.011011 | 0.0 | 3.23 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.13 Other | | 0.034 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228292 -389.16614 -389.16614 -134.4016 -67.284917 -64.732093 -271.1878 -389.16614 0 1228300 -389.16712 -389.16712 2.6307801 -18.654349 -18.680193 45.226883 -389.16712 0 1228400 -389.1674 -389.1674 1.8078836 1.6268178 2.6152753 1.1815577 -389.1674 0 1228500 -389.1674 -389.1674 -0.2248056 -0.34106877 -0.020151886 -0.31319614 -389.1674 0 1228600 -389.1674 -389.1674 -0.25712003 -0.095182699 -0.4184353 -0.25774208 -389.1674 0 1228700 -389.1674 -389.1674 0.076875858 0.081706096 0.064771925 0.084149554 -389.1674 0 1228800 -389.1674 -389.1674 0.0074231372 0.047467387 -0.014043926 -0.011154049 -389.1674 0 1228900 -389.1674 -389.1674 0.023176405 0.032425654 0.013273205 0.023830355 -389.1674 0 1229000 -389.1674 -389.1674 0.00017610612 -0.0017019769 -0.0046666958 0.006896991 -389.1674 0 1229048 -389.1674 -389.1674 2.1499895e-06 0.00012412312 -8.4111704e-05 -3.3561444e-05 -389.1674 0 Loop time of 0.947685 on 1 procs for 756 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.166144282 -389.167401628 -389.167401628 Force two-norm initial, final = 0.361933 4.83693e-07 Force max component initial, final = 0.322504 1.47587e-07 Final line search alpha, max atom move = 1 1.47587e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78495 | 0.78495 | 0.78495 | 0.0 | 82.83 Neigh | 0.017652 | 0.017652 | 0.017652 | 0.0 | 1.86 Comm | 0.023999 | 0.023999 | 0.023999 | 0.0 | 2.53 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.08 Other | | 0.1202 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229048 -389.22243 -389.22243 -135.76722 -43.343138 -74.829515 -289.12902 -389.22243 0 1229100 -389.22395 -389.22395 -19.981872 -32.41086 -8.0115146 -19.523241 -389.22395 0 1229200 -389.22399 -389.22399 -0.12762606 -0.11389994 -0.15545826 -0.11351998 -389.22399 0 1229300 -389.22399 -389.22399 -0.2517045 -0.71962646 -0.36411497 0.32862793 -389.22399 0 1229400 -389.22399 -389.22399 -0.057159326 -0.056476323 0.076249923 -0.19125158 -389.22399 0 1229500 -389.22399 -389.22399 0.00050657461 0.0018807607 -0.004942014 0.0045809771 -389.22399 0 1229536 -389.22399 -389.22399 -0.0012552517 -0.0023539363 0.00057613841 -0.0019879573 -389.22399 0 Loop time of 0.35822 on 1 procs for 488 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222431616 -389.223993633 -389.223993633 Force two-norm initial, final = 0.383724 4.43794e-06 Force max component initial, final = 0.343773 2.79822e-06 Final line search alpha, max atom move = 1 2.79822e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29145 | 0.29145 | 0.29145 | 0.0 | 81.36 Neigh | 0.021576 | 0.021576 | 0.021576 | 0.0 | 6.02 Comm | 0.011523 | 0.011523 | 0.011523 | 0.0 | 3.22 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.14 Other | | 0.03307 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229536 -389.28067 -389.28067 -238.26339 -104.66711 -89.034473 -521.08859 -389.28067 0 1229600 -389.28396 -389.28396 59.91032 85.430793 50.925717 43.374451 -389.28396 0 1229700 -389.28415 -389.28415 -3.5033909 -7.3828439 -2.6263428 -0.50098614 -389.28415 0 1229800 -389.28416 -389.28416 0.13992836 0.28254188 -0.57166507 0.70890827 -389.28416 0 1229900 -389.28416 -389.28416 -0.14733932 -0.28723397 -0.1534828 -0.0013011829 -389.28416 0 1230000 -389.28416 -389.28416 -0.0013907148 0.0049367289 -0.0015174984 -0.007591375 -389.28416 0 1230100 -389.28416 -389.28416 5.0233348e-06 7.2910122e-06 1.4802628e-05 -7.023636e-06 -389.28416 0 1230200 -389.28416 -389.28416 1.6093221e-06 1.4317876e-06 1.0276007e-06 2.3685781e-06 -389.28416 0 1230300 -389.28416 -389.28416 8.9141987e-09 -2.5795956e-08 7.0141348e-09 4.5524417e-08 -389.28416 0 1230400 -389.28416 -389.28416 -1.4464719e-09 -1.5222285e-09 -1.2904223e-08 1.0087036e-08 -389.28416 0 1230428 -389.28416 -389.28416 -4.2145676e-09 -7.2510985e-09 -5.346285e-09 -4.6319427e-11 -389.28416 0 Loop time of 0.82846 on 1 procs for 892 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280667766 -389.284161542 -389.284161542 Force two-norm initial, final = 0.661453 1.10948e-11 Force max component initial, final = 0.619449 8.61587e-12 Final line search alpha, max atom move = 1 8.61587e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65162 | 0.65162 | 0.65162 | 0.0 | 78.65 Neigh | 0.044912 | 0.044912 | 0.044912 | 0.0 | 5.42 Comm | 0.040839 | 0.040839 | 0.040839 | 0.0 | 4.93 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.10 Other | | 0.09011 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230428 -389.34197 -389.34197 -226.20399 -90.703615 -88.112651 -499.7957 -389.34197 0 1230500 -389.34502 -389.34502 6.5610936 27.284942 -4.7121952 -2.8894657 -389.34502 0 1230600 -389.34509 -389.34509 -0.19206764 -0.035224434 -0.47655599 -0.064422487 -389.34509 0 1230700 -389.34509 -389.34509 0.15922584 -0.53983626 0.627508 0.39000578 -389.34509 0 1230800 -389.34509 -389.34509 -0.0017889202 -0.0040918937 7.1943327e-05 -0.0013468102 -389.34509 0 1230809 -389.34509 -389.34509 0.0066402621 0.0083175906 0.0061886843 0.0054145114 -389.34509 0 Loop time of 0.283021 on 1 procs for 381 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341973372 -389.345090574 -389.345090574 Force two-norm initial, final = 0.63455 2.02272e-05 Force max component initial, final = 0.593885 9.8792e-06 Final line search alpha, max atom move = 1 9.8792e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21923 | 0.21923 | 0.21923 | 0.0 | 77.46 Neigh | 0.027597 | 0.027597 | 0.027597 | 0.0 | 9.75 Comm | 0.0099816 | 0.0099816 | 0.0099816 | 0.0 | 3.53 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.13 Other | | 0.02579 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 77 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230809 -389.39409 -389.39409 -157.25869 -67.757397 -62.213488 -341.80518 -389.39409 0 1230900 -389.39586 -389.39586 -2.0920124 -2.4041585 -2.2197474 -1.6521312 -389.39586 0 1231000 -389.39587 -389.39587 0.36058922 -1.0773101 1.7717709 0.38730693 -389.39587 0 1231100 -389.39587 -389.39587 0.0023435039 -0.00030854718 0.0033684775 0.0039705813 -389.39587 0 1231200 -389.39587 -389.39587 -3.8368565e-06 2.8590939e-05 -1.729043e-05 -2.2811079e-05 -389.39587 0 1231300 -389.39587 -389.39587 -1.3483535e-06 -1.4528566e-06 -1.4347878e-06 -1.1574162e-06 -389.39587 0 1231350 -389.39587 -389.39587 8.0698748e-07 5.422549e-07 1.1131674e-06 7.655401e-07 -389.39587 0 Loop time of 0.357136 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394091884 -389.39586787 -389.39586787 Force two-norm initial, final = 0.441369 1.73968e-09 Force max component initial, final = 0.406007 1.32191e-09 Final line search alpha, max atom move = 1 1.32191e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2857 | 0.2857 | 0.2857 | 0.0 | 80.00 Neigh | 0.026646 | 0.026646 | 0.026646 | 0.0 | 7.46 Comm | 0.01206 | 0.01206 | 0.01206 | 0.0 | 3.38 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.12 Other | | 0.03221 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231350 -389.42649 -389.42649 -67.591065 -50.740587 -11.408876 -140.62373 -389.42649 0 1231400 -389.42708 -389.42708 5.2840915 4.85553 4.7890635 6.2076811 -389.42708 0 1231500 -389.42709 -389.42709 -0.024451031 -0.062227654 0.0094986168 -0.020624057 -389.42709 0 1231600 -389.42709 -389.42709 -0.022126496 -0.11868599 0.01616035 0.036146149 -389.42709 0 1231700 -389.42709 -389.42709 -0.0024997725 -0.0046707777 0.0028022054 -0.005630745 -389.42709 0 1231800 -389.42709 -389.42709 -5.3680622e-08 -8.0712389e-06 7.0389719e-06 8.7122515e-07 -389.42709 0 1231868 -389.42709 -389.42709 -1.4126143e-08 -4.3906257e-08 2.7683556e-08 -2.6155728e-08 -389.42709 0 Loop time of 0.511579 on 1 procs for 518 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426494578 -389.427091137 -389.427091137 Force two-norm initial, final = 0.197395 1.82692e-10 Force max component initial, final = 0.166998 5.21346e-11 Final line search alpha, max atom move = 1 5.21346e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42762 | 0.42762 | 0.42762 | 0.0 | 83.59 Neigh | 0.02416 | 0.02416 | 0.02416 | 0.0 | 4.72 Comm | 0.012933 | 0.012933 | 0.012933 | 0.0 | 2.53 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.10 Other | | 0.04626 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231868 -389.43338 -389.43338 -29.139592 -51.458739 29.31644 -65.276479 -389.43338 0 1231900 -389.43346 -389.43346 -10.230398 -14.543423 -13.734209 -2.4135604 -389.43346 0 1232000 -389.43348 -389.43348 -0.1630744 -0.3129105 -0.17658639 0.00027368227 -389.43348 0 1232100 -389.43348 -389.43348 -0.36666734 -0.44930595 -0.45814864 -0.19254744 -389.43348 0 1232200 -389.43348 -389.43348 -0.072784047 -0.16001673 -0.076401196 0.018065786 -389.43348 0 1232300 -389.43348 -389.43348 -0.095965385 0.047389171 -0.16329961 -0.17198572 -389.43348 0 1232400 -389.43348 -389.43348 -0.0021424964 0.0010801296 -0.0043529762 -0.0031546426 -389.43348 0 1232500 -389.43348 -389.43348 -6.0799232e-05 -0.00028546389 6.5683695e-05 3.7382498e-05 -389.43348 0 1232551 -389.43348 -389.43348 6.4331666e-06 7.4874088e-06 5.5785954e-06 6.2334956e-06 -389.43348 0 Loop time of 0.608625 on 1 procs for 683 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 = -389.433384836 -389.433475447 -389.433475447 Force two-norm initial, final = 0.107869 4.45727e-08 Force max component initial, final = 0.0775106 1.16707e-08 Final line search alpha, max atom move = 1 1.16707e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52915 | 0.52915 | 0.52915 | 0.0 | 86.94 Neigh | 0.010461 | 0.010461 | 0.010461 | 0.0 | 1.72 Comm | 0.014509 | 0.014509 | 0.014509 | 0.0 | 2.38 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.10 Other | | 0.05372 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232551 -389.41313 -389.41313 53.726125 29.675408 91.231747 40.27122 -389.41313 0 1232600 -389.41353 -389.41353 0.62929731 0.70067623 0.61039652 0.5768192 -389.41353 0 1232700 -389.41353 -389.41353 0.21650214 0.20945433 0.19926201 0.24079009 -389.41353 0 1232800 -389.41353 -389.41353 0.00055075427 0.0022369844 0.0016965798 -0.0022813015 -389.41353 0 1232900 -389.41353 -389.41353 0.00011122848 0.00015544349 9.4928895e-05 8.3313062e-05 -389.41353 0 1233000 -389.41353 -389.41353 -7.7729886e-08 8.9320078e-08 -1.7449274e-07 -1.48017e-07 -389.41353 0 1233100 -389.41353 -389.41353 4.806368e-10 1.7919819e-09 1.2185241e-10 -4.7192387e-10 -389.41353 0 1233121 -389.41353 -389.41353 -6.1822721e-09 -7.6728389e-09 -5.4768835e-09 -5.3970939e-09 -389.41353 0 Loop time of 0.817171 on 1 procs for 570 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413125238 -389.413533815 -389.413533815 Force two-norm initial, final = 0.148892 1.50512e-11 Force max component initial, final = 0.108323 9.11119e-12 Final line search alpha, max atom move = 1 9.11119e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71465 | 0.71465 | 0.71465 | 0.0 | 87.45 Neigh | 0.0049767 | 0.0049767 | 0.0049767 | 0.0 | 0.61 Comm | 0.028676 | 0.028676 | 0.028676 | 0.0 | 3.51 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.07 Other | | 0.06822 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 1233121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233121 -389.36235 -389.36235 165.61057 116.11571 104.75866 275.95734 -389.36235 0 1233200 -389.36435 -389.36435 -8.5878878 -8.6807532 -7.7087395 -9.3741705 -389.36435 0 1233300 -389.36436 -389.36436 0.92668828 0.5792951 1.5109652 0.68980452 -389.36436 0 1233400 -389.36436 -389.36436 0.10847621 0.35611273 -0.27082404 0.24013993 -389.36436 0 1233500 -389.36436 -389.36436 -0.29766623 -0.25501247 -0.34494464 -0.29304157 -389.36436 0 1233600 -389.36436 -389.36436 0.00082291973 -0.0048040999 0.0076894359 -0.00041657685 -389.36436 0 1233633 -389.36436 -389.36436 0.0041875883 0.007320135 0.0057993319 -0.00055670198 -389.36436 0 Loop time of 0.780355 on 1 procs for 512 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362353068 -389.364355356 -389.364355356 Force two-norm initial, final = 0.416948 1.11235e-05 Force max component initial, final = 0.327677 8.69425e-06 Final line search alpha, max atom move = 1 8.69425e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64022 | 0.64022 | 0.64022 | 0.0 | 82.04 Neigh | 0.029966 | 0.029966 | 0.029966 | 0.0 | 3.84 Comm | 0.028812 | 0.028812 | 0.028812 | 0.0 | 3.69 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.07 Other | | 0.08072 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233633 -389.28352 -389.28352 243.43234 139.16857 92.090444 499.03799 -389.28352 0 1233700 -389.28758 -389.28758 13.445965 25.895772 25.705166 -11.263042 -389.28758 0 1233800 -389.28762 -389.28762 0.26895736 0.37286935 0.056847559 0.37715517 -389.28762 0 1233900 -389.28762 -389.28762 0.014545951 0.06576555 -0.14568773 0.12356004 -389.28762 0 1234000 -389.28762 -389.28762 0.069901412 0.088331279 0.053364314 0.068008644 -389.28762 0 1234100 -389.28762 -389.28762 2.9093837e-05 -0.00020762032 0.00015801647 0.00013688536 -389.28762 0 1234200 -389.28762 -389.28762 2.4763001e-06 6.3948584e-06 -1.796532e-05 1.8999362e-05 -389.28762 0 1234300 -389.28762 -389.28762 1.0301555e-07 -2.6884963e-07 -1.0982133e-08 5.8887841e-07 -389.28762 0 1234400 -389.28762 -389.28762 -4.9127175e-10 1.1053987e-10 -7.300006e-09 5.7156509e-09 -389.28762 0 1234497 -389.28762 -389.28762 1.5168375e-09 3.8069334e-09 -6.5398156e-10 1.3975608e-09 -389.28762 0 Loop time of 1.42033 on 1 procs for 864 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283517816 -389.287624611 -389.287624611 Force two-norm initial, final = 0.673335 6.35197e-12 Force max component initial, final = 0.592685 4.52315e-12 Final line search alpha, max atom move = 1 4.52315e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1658 | 1.1658 | 1.1658 | 0.0 | 82.08 Neigh | 0.056789 | 0.056789 | 0.056789 | 0.0 | 4.00 Comm | 0.054203 | 0.054203 | 0.054203 | 0.0 | 3.82 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.07 Other | | 0.1424 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234497 -389.1838 -389.1838 326.42817 168.48119 127.74043 683.0629 -389.1838 0 1234500 -389.18461 -389.18461 571.99669 567.39224 535.25893 613.3389 -389.18461 0 1234600 -389.19016 -389.19016 0.91692729 0.94255129 -4.0727951 5.8810256 -389.19016 0 1234700 -389.19018 -389.19018 1.234639 2.7324801 0.020793112 0.95064372 -389.19018 0 1234800 -389.19018 -389.19018 0.49789649 1.1884056 -0.12682613 0.43211 -389.19018 0 1234900 -389.19018 -389.19018 -0.096529358 -0.084678702 -0.099369946 -0.10553943 -389.19018 0 1235000 -389.19018 -389.19018 -0.0069626597 -0.0096476236 -0.0069539206 -0.004286435 -389.19018 0 1235100 -389.19018 -389.19018 -0.00036002933 -0.0046106704 0.0022473475 0.0012832349 -389.19018 0 1235171 -389.19018 -389.19018 4.8387756e-05 -0.00019968733 0.000126341 0.0002185096 -389.19018 0 Loop time of 1.11302 on 1 procs for 674 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183795043 -389.190177335 -389.190177335 Force two-norm initial, final = 0.902466 9.22333e-07 Force max component initial, final = 0.811483 2.5957e-07 Final line search alpha, max atom move = 1 2.5957e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86411 | 0.86411 | 0.86411 | 0.0 | 77.64 Neigh | 0.086796 | 0.086796 | 0.086796 | 0.0 | 7.80 Comm | 0.018977 | 0.018977 | 0.018977 | 0.0 | 1.70 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.07 Other | | 0.1422 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235171 -389.07272 -389.07272 332.85322 146.22953 82.360743 769.96939 -389.07272 0 1235200 -389.07994 -389.07994 90.839855 26.643502 118.58822 127.28785 -389.07994 0 1235300 -389.08046 -389.08046 -15.82931 -11.338687 -18.701391 -17.447852 -389.08046 0 1235400 -389.08046 -389.08046 0.012912502 -0.2216964 0.88660797 -0.62617406 -389.08046 0 1235500 -389.08046 -389.08046 -0.2970807 -1.0216064 -0.15834109 0.2887054 -389.08046 0 1235600 -389.08046 -389.08046 0.0067610477 -0.0096553099 0.043612814 -0.013674361 -389.08046 0 1235700 -389.08046 -389.08046 -0.054457916 -0.059153006 -0.051116893 -0.053103849 -389.08046 0 1235800 -389.08046 -389.08046 -7.8465284e-06 -0.00014775894 9.3271073e-05 3.094828e-05 -389.08046 0 1235900 -389.08046 -389.08046 -6.1518962e-06 -6.314883e-06 -6.1721853e-06 -5.9686204e-06 -389.08046 0 1236000 -389.08046 -389.08046 -1.0549679e-07 -1.0569123e-07 -1.2001288e-07 -9.0786267e-08 -389.08046 0 1236049 -389.08046 -389.08046 -7.3938167e-09 -7.3499799e-09 -1.0991894e-09 -1.3732281e-08 -389.08046 0 Loop time of 1.41473 on 1 procs for 878 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072716619 -389.080461188 -389.080461188 Force two-norm initial, final = 0.989821 1.89656e-11 Force max component initial, final = 0.915099 1.63181e-11 Final line search alpha, max atom move = 1 1.63181e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 77.93 Neigh | 0.080315 | 0.080315 | 0.080315 | 0.0 | 5.68 Comm | 0.045472 | 0.045472 | 0.045472 | 0.0 | 3.21 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.07 Other | | 0.1854 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236049 -388.96099 -388.96099 354.75084 166.80924 84.987562 812.45572 -388.96099 0 1236100 -388.96938 -388.96938 -77.076969 -99.229491 -136.31849 4.3170706 -388.96938 0 1236200 -388.96992 -388.96992 -1.1751489 -1.3541135 -0.70203721 -1.469296 -388.96992 0 1236300 -388.96993 -388.96993 -0.29901417 0.017368706 -0.00082331038 -0.91358791 -388.96993 0 1236400 -388.96993 -388.96993 -0.55343721 -0.48156851 -0.52884282 -0.64990029 -388.96993 0 1236500 -388.96993 -388.96993 -0.068689044 -0.050953669 -0.075612024 -0.079501438 -388.96993 0 1236600 -388.96993 -388.96993 0.0001348618 -0.00021155951 0.00040541294 0.00021073198 -388.96993 0 1236700 -388.96993 -388.96993 -3.9835866e-06 0.00024913809 3.8701922e-07 -0.00026147587 -388.96993 0 1236800 -388.96993 -388.96993 -2.3326049e-08 -5.3686389e-07 -8.531338e-07 1.3200195e-06 -388.96993 0 1236900 -388.96993 -388.96993 -4.7348808e-08 -4.7422716e-08 -6.7528269e-08 -2.709544e-08 -388.96993 0 1237000 -388.96993 -388.96993 -7.2929562e-08 -8.8319264e-08 -6.1284341e-08 -6.9185081e-08 -388.96993 0 1237096 -388.96993 -388.96993 1.2398236e-08 7.6378491e-09 1.2409572e-08 1.7147288e-08 -388.96993 0 Loop time of 1.14747 on 1 procs for 1047 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.960988424 -388.969926276 -388.969926276 Force two-norm initial, final = 1.04059 2.90496e-11 Force max component initial, final = 0.966064 2.03868e-11 Final line search alpha, max atom move = 1 2.03868e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89607 | 0.89607 | 0.89607 | 0.0 | 78.09 Neigh | 0.10043 | 0.10043 | 0.10043 | 0.0 | 8.75 Comm | 0.039539 | 0.039539 | 0.039539 | 0.0 | 3.45 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.10 Other | | 0.1102 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237096 -388.86271 -388.86271 377.21286 248.98893 64.296112 818.35354 -388.86271 0 1237100 -388.86429 -388.86429 -192.53309 -393.29717 -668.69614 484.39403 -388.86429 0 1237200 -388.87303 -388.87303 1.4905603 7.1716222 -3.6797031 0.97976179 -388.87303 0 1237300 -388.8732 -388.8732 0.32266601 0.33499271 0.33077009 0.30223522 -388.8732 0 1237400 -388.8732 -388.8732 -1.0580874 -1.3651395 -0.30491416 -1.5042087 -388.8732 0 1237500 -388.8732 -388.8732 -0.68540308 0.071264706 -2.2700717 0.14259771 -388.8732 0 1237600 -388.8732 -388.8732 -0.17466557 -0.20036634 0.037871839 -0.3615022 -388.8732 0 1237700 -388.8732 -388.8732 -0.40410057 -0.08305753 -0.57119797 -0.55804621 -388.8732 0 1237800 -388.8732 -388.8732 0.19175507 0.094624073 0.044826326 0.4358148 -388.8732 0 1237900 -388.8732 -388.8732 0.0046325911 0.032323709 0.015368714 -0.033794649 -388.8732 0 1238000 -388.8732 -388.8732 0.0094718091 0.019856527 0.014752907 -0.0061940067 -388.8732 0 1238100 -388.8732 -388.8732 -0.034460151 -0.023838628 -0.032521413 -0.047020411 -388.8732 0 1238200 -388.8732 -388.8732 -0.025618627 -0.031291313 -0.022356035 -0.023208534 -388.8732 0 1238300 -388.8732 -388.8732 -0.00071338423 -0.0014609122 -0.0010427194 0.00036347893 -388.8732 0 1238400 -388.8732 -388.8732 -5.6521989e-05 -6.2810107e-05 -3.8176475e-05 -6.8579385e-05 -388.8732 0 1238500 -388.8732 -388.8732 -2.324545e-05 -3.5430501e-05 -2.0600028e-05 -1.370582e-05 -388.8732 0 1238517 -388.8732 -388.8732 4.2278084e-05 7.6341133e-05 1.3645115e-05 3.6848004e-05 -388.8732 0 Loop time of 1.78581 on 1 procs for 1421 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.862714543 -388.87320219 -388.87320219 Force two-norm initial, final = 1.06254 1.03209e-07 Force max component initial, final = 0.973743 9.09273e-08 Final line search alpha, max atom move = 1 9.09273e-08 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4658 | 1.4658 | 1.4658 | 0.0 | 82.08 Neigh | 0.076374 | 0.076374 | 0.076374 | 0.0 | 4.28 Comm | 0.055045 | 0.055045 | 0.055045 | 0.0 | 3.08 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.08 Other | | 0.187 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 101 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238517 -388.91193 -388.91193 -256.82093 -101.37253 -239.71638 -429.37387 -388.91193 0 1238600 -388.91533 -388.91533 -30.222555 -34.033609 -19.942939 -36.691116 -388.91533 0 1238700 -388.91559 -388.91559 -0.5150204 -0.040183948 -1.156224 -0.34865325 -388.91559 0 1238800 -388.91559 -388.91559 -0.079226197 0.018060937 0.0070930783 -0.26283261 -388.91559 0 1238900 -388.91559 -388.91559 -0.0028968482 -0.020064101 -0.0031819691 0.014555526 -388.91559 0 1239000 -388.91559 -388.91559 0.0082327466 0.0090960884 0.0078466349 0.0077555166 -388.91559 0 1239054 -388.91559 -388.91559 2.3245209e-05 0.00055579098 -0.00070261592 0.00021656056 -388.91559 0 Loop time of 0.43463 on 1 procs for 537 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 = -388.911930316 -388.9155899 -388.9155899 Force two-norm initial, final = 0.613846 1.1802e-06 Force max component initial, final = 0.511408 8.36386e-07 Final line search alpha, max atom move = 1 8.36386e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3341 | 0.3341 | 0.3341 | 0.0 | 76.87 Neigh | 0.044939 | 0.044939 | 0.044939 | 0.0 | 10.34 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 3.47 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.13 Other | | 0.03987 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239054 -388.82777 -388.82777 400.41394 287.82295 120.8698 792.54906 -388.82777 0 1239100 -388.83691 -388.83691 -7.2070483 3.2908305 -18.727399 -6.1845766 -388.83691 0 1239200 -388.83738 -388.83738 -6.343035 -10.60856 -8.7921221 0.37157703 -388.83738 0 1239300 -388.8374 -388.8374 -2.9048945 -3.0758876 -2.9751625 -2.6636333 -388.8374 0 1239400 -388.8374 -388.8374 -0.015719149 -0.077135582 -0.0011159421 0.031094078 -388.8374 0 1239500 -388.8374 -388.8374 -0.027453279 -0.019616011 -0.02981288 -0.032930945 -388.8374 0 1239600 -388.8374 -388.8374 -7.4490678e-05 2.1795385e-05 -4.9855669e-06 -0.00024028185 -388.8374 0 1239700 -388.8374 -388.8374 -0.00080528759 -0.00056941983 -0.00087862431 -0.00096781863 -388.8374 0 1239788 -388.8374 -388.8374 1.6638829e-07 -5.6425735e-06 3.3006862e-06 2.8410521e-06 -388.8374 0 Loop time of 0.62098 on 1 procs for 734 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.827772309 -388.83739657 -388.83739657 Force two-norm initial, final = 1.04921 1.90499e-08 Force max component initial, final = 0.94333 6.72199e-09 Final line search alpha, max atom move = 1 6.72199e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.483 | 0.483 | 0.483 | 0.0 | 77.78 Neigh | 0.036959 | 0.036959 | 0.036959 | 0.0 | 5.95 Comm | 0.019565 | 0.019565 | 0.019565 | 0.0 | 3.15 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.13 Other | | 0.08046 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239788 -388.77024 -388.77024 229.36879 148.2537 52.306146 487.54654 -388.77024 0 1239800 -388.77355 -388.77355 -12.313028 -16.491441 -17.606073 -2.8415706 -388.77355 0 1239900 -388.77457 -388.77457 19.814586 50.680118 3.4928365 5.2708035 -388.77457 0 1240000 -388.77459 -388.77459 -0.41677186 -0.32522054 0.063159961 -0.98825501 -388.77459 0 1240100 -388.77459 -388.77459 0.12476165 0.28724003 0.10966058 -0.022615649 -388.77459 0 1240200 -388.77459 -388.77459 -0.0071558612 0.023489 -0.09821348 0.053256897 -388.77459 0 1240300 -388.77459 -388.77459 0.02265402 0.028541285 0.041724235 -0.0023034607 -388.77459 0 1240400 -388.77459 -388.77459 0.0013039936 0.0017832425 -0.0018752615 0.0040039997 -388.77459 0 1240500 -388.77459 -388.77459 -0.008935839 -0.0051196056 -0.012089923 -0.009597988 -388.77459 0 1240600 -388.77459 -388.77459 -1.5076618e-06 5.2496417e-07 5.5311455e-06 -1.0579095e-05 -388.77459 0 1240639 -388.77459 -388.77459 2.288374e-05 -2.7539421e-05 3.9412235e-05 5.6778407e-05 -388.77459 0 Loop time of 0.829963 on 1 procs for 851 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.770235517 -388.774588814 -388.774588814 Force two-norm initial, final = 0.641022 8.88675e-08 Force max component initial, final = 0.580825 6.76358e-08 Final line search alpha, max atom move = 1 6.76358e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64942 | 0.64942 | 0.64942 | 0.0 | 78.25 Neigh | 0.061985 | 0.061985 | 0.061985 | 0.0 | 7.47 Comm | 0.042027 | 0.042027 | 0.042027 | 0.0 | 5.06 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.10 Other | | 0.07554 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 118 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240639 -388.72122 -388.72122 201.36283 158.5088 54.552811 391.02688 -388.72122 0 1240700 -388.72453 -388.72453 -8.1381021 -34.570057 19.075718 -8.9199672 -388.72453 0 1240800 -388.72466 -388.72466 2.3327083 2.5453618 2.1366091 2.3161541 -388.72466 0 1240900 -388.72467 -388.72467 -0.056715974 0.01098073 -0.016869463 -0.16425919 -388.72467 0 1241000 -388.72467 -388.72467 -0.35885319 -0.36848146 -0.36502231 -0.3430558 -388.72467 0 1241100 -388.72467 -388.72467 0.0093555881 0.00018274448 0.046813449 -0.018929429 -388.72467 0 1241200 -388.72467 -388.72467 0.00038407566 0.00052193657 0.0019725593 -0.0013422689 -388.72467 0 1241300 -388.72467 -388.72467 3.1366234e-05 2.943177e-05 0.00012484701 -6.0180084e-05 -388.72467 0 1241378 -388.72467 -388.72467 -4.0542436e-06 -3.7450911e-06 -4.1796997e-06 -4.23794e-06 -388.72467 0 Loop time of 1.04573 on 1 procs for 739 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.72122363 -388.724666463 -388.724666463 Force two-norm initial, final = 0.532179 8.43581e-09 Force max component initial, final = 0.466069 5.05095e-09 Final line search alpha, max atom move = 1 5.05095e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88662 | 0.88662 | 0.88662 | 0.0 | 84.78 Neigh | 0.039905 | 0.039905 | 0.039905 | 0.0 | 3.82 Comm | 0.032998 | 0.032998 | 0.032998 | 0.0 | 3.16 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.07 Other | | 0.08533 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 125 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241378 -388.68699 -388.68699 217.03593 266.49434 60.44748 324.16598 -388.68699 0 1241400 -388.6894 -388.6894 24.829427 56.692963 -87.607053 105.40237 -388.6894 0 1241500 -388.69008 -388.69008 6.8406652 1.4315923 15.104953 3.9854501 -388.69008 0 1241600 -388.69009 -388.69009 -0.62964755 -2.612686 0.70140949 0.022333845 -388.69009 0 1241700 -388.69009 -388.69009 -0.54447867 0.14185936 -1.1161423 -0.65915311 -388.69009 0 1241800 -388.69009 -388.69009 -0.048094973 -0.21381731 0.077556825 -0.008024437 -388.69009 0 1241900 -388.69009 -388.69009 -0.0092390791 -0.038819058 -0.0023406543 0.013442475 -388.69009 0 1242000 -388.69009 -388.69009 -0.066597185 -0.03987502 -0.098981824 -0.06093471 -388.69009 0 1242100 -388.69009 -388.69009 3.8856308e-05 -5.8820188e-05 -0.00038404569 0.0005594348 -388.69009 0 1242171 -388.69009 -388.69009 5.3604436e-05 -0.0025172301 0.0026705567 7.4867409e-06 -388.69009 0 Loop time of 1.03883 on 1 procs for 793 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.686992891 -388.690085648 -388.690085648 Force two-norm initial, final = 0.523272 4.40329e-06 Force max component initial, final = 0.386568 3.18715e-06 Final line search alpha, max atom move = 1 3.18715e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84242 | 0.84242 | 0.84242 | 0.0 | 81.09 Neigh | 0.10186 | 0.10186 | 0.10186 | 0.0 | 9.81 Comm | 0.022831 | 0.022831 | 0.022831 | 0.0 | 2.20 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.09 Other | | 0.07066 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242171 -388.67024 -388.67024 218.67207 373.96919 52.320429 229.7266 -388.67024 0 1242200 -388.67197 -388.67197 23.78768 77.743129 -5.3424716 -1.0376175 -388.67197 0 1242300 -388.67267 -388.67267 2.1746831 2.5770338 2.5519063 1.3951093 -388.67267 0 1242400 -388.67267 -388.67267 0.59554664 0.53934449 0.49820856 0.74908686 -388.67267 0 1242500 -388.67267 -388.67267 -0.04148146 -0.51852045 -0.47064767 0.86472375 -388.67267 0 1242600 -388.67267 -388.67267 0.038780043 0.05337983 -7.7028778e-05 0.063037328 -388.67267 0 1242700 -388.67267 -388.67267 0.011072077 0.0097628743 0.012006712 0.011446645 -388.67267 0 1242800 -388.67267 -388.67267 0.018643261 0.0099431063 0.04548052 0.00050615725 -388.67267 0 1242859 -388.67267 -388.67267 -0.0045059443 -0.0040382547 -0.00197662 -0.007502958 -388.67267 0 Loop time of 0.729909 on 1 procs for 688 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.670242758 -388.672671828 -388.672671828 Force two-norm initial, final = 0.53636 1.31381e-05 Force max component initial, final = 0.446223 8.95306e-06 Final line search alpha, max atom move = 1 8.95306e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60523 | 0.60523 | 0.60523 | 0.0 | 82.92 Neigh | 0.042516 | 0.042516 | 0.042516 | 0.0 | 5.82 Comm | 0.019694 | 0.019694 | 0.019694 | 0.0 | 2.70 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.11 Other | | 0.06152 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242859 -388.66611 -388.66611 44.645393 57.760883 15.498739 60.676556 -388.66611 0 1242900 -388.6663 -388.6663 -6.621934 -3.2481958 -3.0742858 -13.54332 -388.6663 0 1243000 -388.66636 -388.66636 -1.2005144 -0.97659191 -1.0161331 -1.6088182 -388.66636 0 1243100 -388.66638 -388.66638 1.6424078 0.87718053 0.71592513 3.3341177 -388.66638 0 1243200 -388.66638 -388.66638 -0.18803109 -0.56019452 0.10870908 -0.11260784 -388.66638 0 1243300 -388.66638 -388.66638 -0.60499655 -0.62053696 -0.49461361 -0.69983909 -388.66638 0 1243400 -388.66638 -388.66638 -0.096620151 -0.10970433 -0.08998101 -0.090175115 -388.66638 0 1243500 -388.66638 -388.66638 -0.024573583 -0.027217761 -0.038657302 -0.0078456871 -388.66638 0 1243600 -388.66638 -388.66638 0.011570444 -0.0052766108 0.021454645 0.018533297 -388.66638 0 1243646 -388.66638 -388.66638 -0.00066087112 -0.0006179321 -0.000509594 -0.00085508725 -388.66638 0 Loop time of 1.03543 on 1 procs for 787 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.666109317 -388.666375873 -388.666375873 Force two-norm initial, final = 0.106166 2.18825e-06 Force max component initial, final = 0.0724472 1.02091e-06 Final line search alpha, max atom move = 1 1.02091e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84584 | 0.84584 | 0.84584 | 0.0 | 81.69 Neigh | 0.086334 | 0.086334 | 0.086334 | 0.0 | 8.34 Comm | 0.032481 | 0.032481 | 0.032481 | 0.0 | 3.14 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.08 Other | | 0.06984 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243646 -388.66644 -388.66644 -35.164794 -18.379887 -36.579153 -50.535342 -388.66644 0 1243700 -388.66652 -388.66652 -6.64943 -8.2249445 -7.8790189 -3.8443265 -388.66652 0 1243800 -388.66653 -388.66653 -0.072575791 -0.10618883 -0.041848163 -0.069690378 -388.66653 0 1243900 -388.66653 -388.66653 0.07478562 0.09250766 0.092247914 0.039601287 -388.66653 0 1244000 -388.66653 -388.66653 -0.03800665 -0.040719125 -0.036195026 -0.0371058 -388.66653 0 1244100 -388.66653 -388.66653 -0.0020977274 -0.030119295 0.0046341565 0.019191956 -388.66653 0 1244200 -388.66653 -388.66653 1.1257309e-05 5.526307e-05 -1.4755871e-06 -2.0015555e-05 -388.66653 0 1244300 -388.66653 -388.66653 -5.0246345e-07 6.1652901e-07 1.1128275e-06 -3.2367468e-06 -388.66653 0 1244396 -388.66653 -388.66653 9.282217e-08 -2.1194015e-07 3.4219805e-07 1.4820862e-07 -388.66653 0 Loop time of 0.607874 on 1 procs for 750 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.666442162 -388.666534043 -388.666534043 Force two-norm initial, final = 0.0787648 5.28494e-10 Force max component initial, final = 0.060352 4.08606e-10 Final line search alpha, max atom move = 1 4.08606e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51377 | 0.51377 | 0.51377 | 0.0 | 84.52 Neigh | 0.017558 | 0.017558 | 0.017558 | 0.0 | 2.89 Comm | 0.023256 | 0.023256 | 0.023256 | 0.0 | 3.83 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.11 Other | | 0.05249 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244396 -388.67339 -388.67339 -156.84842 -196.64549 -80.455136 -193.44462 -388.67339 0 1244400 -388.6737 -388.6737 -309.44829 -275.72499 -417.12094 -235.49894 -388.6737 0 1244500 -388.67508 -388.67508 -40.979209 -47.071649 -43.49269 -32.373289 -388.67508 0 1244600 -388.67512 -388.67512 -0.65868115 -1.3258844 0.42454698 -1.074706 -388.67512 0 1244700 -388.67512 -388.67512 -1.2356282 -1.1927439 -1.1262781 -1.3878626 -388.67512 0 1244800 -388.67512 -388.67512 0.22734262 1.7427063 -1.2635527 0.20287432 -388.67512 0 1244900 -388.67512 -388.67512 0.1094764 0.038769778 0.25512447 0.034534951 -388.67512 0 1245000 -388.67512 -388.67512 0.0046828521 -0.010302978 0.0038917216 0.020459813 -388.67512 0 1245077 -388.67512 -388.67512 -0.0091355542 -0.016034888 0.0083055551 -0.019677329 -388.67512 0 Loop time of 0.520713 on 1 procs for 681 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673386814 -388.675119266 -388.675119266 Force two-norm initial, final = 0.349287 3.23649e-05 Force max component initial, final = 0.23481 2.34978e-05 Final line search alpha, max atom move = 1 2.34978e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41486 | 0.41486 | 0.41486 | 0.0 | 79.67 Neigh | 0.036288 | 0.036288 | 0.036288 | 0.0 | 6.97 Comm | 0.017784 | 0.017784 | 0.017784 | 0.0 | 3.42 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.12 Other | | 0.05102 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 122.81 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245077 -388.69807 -388.69807 -241.68401 -330.42974 -86.504398 -308.11789 -388.69807 0 1245100 -388.70063 -388.70063 -16.988881 -47.674257 -3.0321046 -0.26028232 -388.70063 0 1245200 -388.70155 -388.70155 18.377833 21.458447 18.919095 14.755956 -388.70155 0 1245300 -388.70163 -388.70163 -2.2574857 -3.202682 -1.5326494 -2.0371256 -388.70163 0 1245400 -388.70163 -388.70163 0.040743813 0.37900973 -0.52003803 0.26325973 -388.70163 0 1245492 -388.70163 -388.70163 0.0064848881 -0.019286149 -0.031679407 0.07042022 -388.70163 0 Loop time of 0.570039 on 1 procs for 415 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 = -388.698068589 -388.701631845 -388.701631845 Force two-norm initial, final = 0.560499 9.69722e-05 Force max component initial, final = 0.394321 8.40367e-05 Final line search alpha, max atom move = 1 8.40367e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47339 | 0.47339 | 0.47339 | 0.0 | 83.05 Neigh | 0.034547 | 0.034547 | 0.034547 | 0.0 | 6.06 Comm | 0.011375 | 0.011375 | 0.011375 | 0.0 | 2.00 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.07 Other | | 0.05026 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245492 -388.74213 -388.74213 -213.08693 -203.25306 -79.456217 -356.55151 -388.74213 0 1245500 -388.74404 -388.74404 32.199765 30.143154 12.175983 54.280158 -388.74404 0 1245600 -388.74558 -388.74558 41.436095 40.324757 44.516254 39.467273 -388.74558 0 1245700 -388.74563 -388.74563 -0.94115762 -0.50721142 -1.0400203 -1.2762411 -388.74563 0 1245800 -388.74564 -388.74564 -0.15141726 -0.25217657 0.04721271 -0.24928791 -388.74564 0 1245900 -388.74564 -388.74564 -0.062382711 0.0066232856 -0.022942533 -0.17082889 -388.74564 0 1246000 -388.74564 -388.74564 -0.10564888 -0.05025308 -0.24944933 -0.017244218 -388.74564 0 1246100 -388.74564 -388.74564 -0.07396401 -0.035374465 -0.14282829 -0.043689274 -388.74564 0 1246200 -388.74564 -388.74564 -0.03847312 -0.04534752 -0.089975142 0.019903304 -388.74564 0 1246218 -388.74564 -388.74564 0.020257188 0.021495415 0.020954599 0.018321549 -388.74564 0 Loop time of 0.607545 on 1 procs for 726 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.742133083 -388.745636175 -388.745636175 Force two-norm initial, final = 0.51809 4.96072e-05 Force max component initial, final = 0.425197 2.56226e-05 Final line search alpha, max atom move = 1 2.56226e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49673 | 0.49673 | 0.49673 | 0.0 | 81.76 Neigh | 0.034569 | 0.034569 | 0.034569 | 0.0 | 5.69 Comm | 0.019266 | 0.019266 | 0.019266 | 0.0 | 3.17 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.11 Other | | 0.05616 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246218 -388.8001 -388.8001 -196.14135 -129.12183 -65.813532 -393.48869 -388.8001 0 1246300 -388.80376 -388.80376 15.003239 11.265526 37.574587 -3.8303966 -388.80376 0 1246400 -388.80379 -388.80379 2.1521669 3.0743587 0.92274292 2.4593991 -388.80379 0 1246500 -388.80379 -388.80379 2.2166984 4.5615975 2.3282804 -0.23978264 -388.80379 0 1246600 -388.80379 -388.80379 0.64777975 0.69133762 0.53028853 0.7217131 -388.80379 0 1246700 -388.80379 -388.80379 -0.2338271 -0.1929675 -0.28526007 -0.22325373 -388.80379 0 1246800 -388.80379 -388.80379 -0.058472408 -0.057643681 -0.011069797 -0.10670375 -388.80379 0 1246900 -388.80379 -388.80379 0.02717284 0.025670492 0.053639834 0.0022081932 -388.80379 0 1247000 -388.80379 -388.80379 0.0024111837 -0.00073865663 0.0010555816 0.006916626 -388.80379 0 1247100 -388.80379 -388.80379 -1.9602985e-07 -6.9645955e-07 -4.2989785e-07 5.3826784e-07 -388.80379 0 1247102 -388.80379 -388.80379 1.9847776e-06 8.1473577e-06 -1.0466368e-06 -1.146388e-06 -388.80379 0 Loop time of 1.09179 on 1 procs for 884 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.800104846 -388.803789941 -388.803789941 Force two-norm initial, final = 0.525713 1.05713e-08 Force max component initial, final = 0.468997 9.70657e-09 Final line search alpha, max atom move = 1 9.70657e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93092 | 0.93092 | 0.93092 | 0.0 | 85.27 Neigh | 0.045775 | 0.045775 | 0.045775 | 0.0 | 4.19 Comm | 0.031606 | 0.031606 | 0.031606 | 0.0 | 2.89 Output | 0.014546 | 0.014546 | 0.014546 | 0.0 | 1.33 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.07 Other | | 0.06818 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247102 -388.86997 -388.86997 -211.76313 -124.86158 -58.006212 -452.4216 -388.86997 0 1247200 -388.87435 -388.87435 0.72717476 18.679853 4.2803952 -20.778724 -388.87435 0 1247300 -388.87439 -388.87439 0.44491397 0.38860031 0.50446846 0.44167312 -388.87439 0 1247400 -388.87439 -388.87439 0.46708511 0.54471276 0.48736808 0.3691745 -388.87439 0 1247500 -388.87439 -388.87439 0.019363271 -0.023758714 -0.0099531919 0.091801719 -388.87439 0 1247600 -388.87439 -388.87439 0.23138203 0.42603432 0.0692874 0.19882437 -388.87439 0 1247700 -388.87439 -388.87439 -0.0022100052 0.060933979 -0.0078638801 -0.059700115 -388.87439 0 1247800 -388.87439 -388.87439 -0.10007803 -0.11768221 -0.085223233 -0.097328636 -388.87439 0 1247900 -388.87439 -388.87439 0.00070211997 0.0010756629 0.002193191 -0.001162494 -388.87439 0 1248000 -388.87439 -388.87439 -1.600218e-06 -2.6119478e-06 7.3017705e-07 -2.9188832e-06 -388.87439 0 1248100 -388.87439 -388.87439 -3.5944229e-10 -1.92366e-08 4.6896105e-09 1.3468663e-08 -388.87439 0 1248200 -388.87439 -388.87439 -6.7672914e-09 -1.8398222e-09 -5.2808523e-09 -1.31812e-08 -388.87439 0 1248280 -388.87439 -388.87439 -1.2589498e-08 -1.5901836e-08 -1.6169784e-08 -5.6968729e-09 -388.87439 0 Loop time of 1.17676 on 1 procs for 1178 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 = -388.869966967 -388.874386477 -388.874386477 Force two-norm initial, final = 0.594969 2.84411e-11 Force max component initial, final = 0.538992 1.92533e-11 Final line search alpha, max atom move = 1 1.92533e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 85.52 Neigh | 0.035102 | 0.035102 | 0.035102 | 0.0 | 2.98 Comm | 0.057654 | 0.057654 | 0.057654 | 0.0 | 4.90 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.08 Other | | 0.07646 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 109 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248280 -388.95383 -388.95383 -314.93549 -301.09242 -92.479923 -551.23412 -388.95383 0 1248300 -388.9589 -388.9589 -97.64379 -96.002394 -143.07511 -53.853864 -388.9589 0 1248400 -388.95979 -388.95979 -2.5409922 -0.63581691 -2.6129402 -4.3742195 -388.95979 0 1248500 -388.95981 -388.95981 1.4757574 2.6156441 1.7415833 0.070044771 -388.95981 0 1248600 -388.95981 -388.95981 0.17060464 0.16364051 0.090349616 0.25782379 -388.95981 0 1248700 -388.95981 -388.95981 0.48782153 0.47408001 0.68575021 0.30363438 -388.95981 0 1248776 -388.95981 -388.95981 -0.0012634669 -0.0069450604 0.00024845684 0.0029062029 -388.95981 0 Loop time of 0.647835 on 1 procs for 496 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 = -388.953832578 -388.959813451 -388.959813451 Force two-norm initial, final = 0.791399 2.16012e-05 Force max component initial, final = 0.656407 8.26703e-06 Final line search alpha, max atom move = 1 8.26703e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44968 | 0.44968 | 0.44968 | 0.0 | 69.41 Neigh | 0.089823 | 0.089823 | 0.089823 | 0.0 | 13.87 Comm | 0.025632 | 0.025632 | 0.025632 | 0.0 | 3.96 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.07 Other | | 0.08215 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248776 -389.0526 -389.0526 -343.51912 -215.11714 -43.135211 -772.30501 -389.0526 0 1248800 -389.06024 -389.06024 -13.119361 49.566477 -36.936592 -51.987969 -389.06024 0 1248900 -389.06168 -389.06168 -38.68949 -39.380494 -68.423141 -8.2648363 -389.06168 0 1249000 -389.06173 -389.06173 0.56759294 -0.7707565 3.1576334 -0.68409808 -389.06173 0 1249100 -389.06173 -389.06173 0.021965059 0.019773195 0.097899438 -0.051777457 -389.06173 0 1249200 -389.06173 -389.06173 -0.16026714 -0.097955585 -0.22028125 -0.16256458 -389.06173 0 1249300 -389.06173 -389.06173 -0.013220838 -0.01046421 -0.016455946 -0.012742359 -389.06173 0 1249400 -389.06173 -389.06173 -0.023705073 -0.018282555 -0.02751349 -0.025319174 -389.06173 0 1249500 -389.06173 -389.06173 0.013423916 0.013334998 0.013188924 0.013747824 -389.06173 0 1249600 -389.06173 -389.06173 5.3115788e-07 -1.1992888e-05 1.8517887e-05 -4.9315245e-06 -389.06173 0 1249682 -389.06173 -389.06173 7.8330275e-08 -1.7301554e-07 8.6120085e-09 3.9939436e-07 -389.06173 0 Loop time of 0.803335 on 1 procs for 906 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 = -389.052604936 -389.061732951 -389.061732951 Force two-norm initial, final = 0.989104 5.77978e-10 Force max component initial, final = 0.919122 4.75424e-10 Final line search alpha, max atom move = 1 4.75424e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68166 | 0.68166 | 0.68166 | 0.0 | 84.85 Neigh | 0.037009 | 0.037009 | 0.037009 | 0.0 | 4.61 Comm | 0.021675 | 0.021675 | 0.021675 | 0.0 | 2.70 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.10 Other | | 0.062 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249682 -389.16658 -389.16658 -326.66627 -135.55493 -67.850506 -776.59338 -389.16658 0 1249700 -389.17339 -389.17339 6.4339653 -28.177315 12.190763 35.288447 -389.17339 0 1249800 -389.17462 -389.17462 -2.3249146 1.9688651 -8.0706068 -0.87300225 -389.17462 0 1249900 -389.17467 -389.17467 -2.0753328 -2.5178624 -2.6464291 -1.0617069 -389.17467 0 1250000 -389.17467 -389.17467 -0.82854617 -1.5536137 -1.079299 0.14727419 -389.17467 0 1250100 -389.17467 -389.17467 -0.33801797 -0.45936537 -0.074924254 -0.47976429 -389.17467 0 1250200 -389.17467 -389.17467 -0.0069016288 -0.0074123493 -0.0067095153 -0.0065830217 -389.17467 0 1250300 -389.17467 -389.17467 4.2770333e-05 -0.00020047485 5.048385e-05 0.00027830201 -389.17467 0 1250400 -389.17467 -389.17467 -1.3686556e-08 -3.3273993e-07 -3.3251483e-07 6.241951e-07 -389.17467 0 1250500 -389.17467 -389.17467 -1.015844e-08 -1.2235563e-08 -5.3489289e-09 -1.289083e-08 -389.17467 0 1250600 -389.17467 -389.17467 -8.517059e-09 -1.5466524e-08 -1.3930591e-08 3.8459372e-09 -389.17467 0 1250632 -389.17467 -389.17467 2.3689793e-10 -7.8800695e-10 -2.3167678e-10 1.7303775e-09 -389.17467 0 Loop time of 0.89881 on 1 procs for 950 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 = -389.166579088 -389.174670327 -389.174670327 Force two-norm initial, final = 0.980158 5.68499e-12 Force max component initial, final = 0.923532 2.05834e-12 Final line search alpha, max atom move = 1 2.05834e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71511 | 0.71511 | 0.71511 | 0.0 | 79.56 Neigh | 0.070234 | 0.070234 | 0.070234 | 0.0 | 7.81 Comm | 0.05249 | 0.05249 | 0.05249 | 0.0 | 5.84 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.09 Other | | 0.05994 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 106 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250632 -389.2771 -389.2771 -317.05716 -151.1471 -100.74605 -699.27833 -389.2771 0 1250700 -389.28385 -389.28385 -12.295983 -18.526461 -21.014212 2.6527232 -389.28385 0 1250800 -389.28395 -389.28395 0.54365195 0.89950721 0.52684578 0.20460285 -389.28395 0 1250900 -389.28395 -389.28395 0.58593273 0.44035153 2.0163441 -0.69889745 -389.28395 0 1251000 -389.28395 -389.28395 -0.010952077 -0.12070935 0.035091661 0.052761454 -389.28395 0 1251100 -389.28395 -389.28395 0.00020850318 -0.03390206 0.0028495188 0.03167805 -389.28395 0 1251200 -389.28395 -389.28395 -2.0234919e-05 -2.4365633e-05 0.00010973778 -0.0001460769 -389.28395 0 1251300 -389.28395 -389.28395 -3.2738116e-05 -2.4027779e-05 -5.4021577e-05 -2.0164991e-05 -389.28395 0 1251396 -389.28395 -389.28395 -3.8718758e-08 -7.815318e-09 -3.9552281e-08 -6.8788674e-08 -389.28395 0 Loop time of 1.11741 on 1 procs for 764 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277104359 -389.283951865 -389.283951865 Force two-norm initial, final = 0.9022 5.14968e-10 Force max component initial, final = 0.831138 1.32241e-10 Final line search alpha, max atom move = 1 1.32241e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93178 | 0.93178 | 0.93178 | 0.0 | 83.39 Neigh | 0.049606 | 0.049606 | 0.049606 | 0.0 | 4.44 Comm | 0.051294 | 0.051294 | 0.051294 | 0.0 | 4.59 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.06 Other | | 0.08388 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251396 -389.37227 -389.37227 -236.57761 -113.09028 -73.170732 -523.47182 -389.37227 0 1251400 -389.37405 -389.37405 -669.27027 -922.83013 -1003.4574 -81.523268 -389.37405 0 1251500 -389.37683 -389.37683 -17.171763 -7.733253 -28.375716 -15.406318 -389.37683 0 1251600 -389.37684 -389.37684 -1.2171782 -1.0925582 -1.3470734 -1.211903 -389.37684 0 1251700 -389.37684 -389.37684 0.36269831 0.38781917 0.4324481 0.26782764 -389.37684 0 1251800 -389.37684 -389.37684 -0.043563208 -0.13480786 -0.010774834 0.014893073 -389.37684 0 1251900 -389.37684 -389.37684 -0.0017323652 -0.0021984688 -0.0019456101 -0.0010530168 -389.37684 0 1251907 -389.37684 -389.37684 0.0034127078 0.0037573666 0.0034048794 0.0030758775 -389.37684 0 Loop time of 0.391982 on 1 procs for 511 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372270539 -389.37684111 -389.37684111 Force two-norm initial, final = 0.684242 8.13637e-06 Force max component initial, final = 0.621907 4.46198e-06 Final line search alpha, max atom move = 1 4.46198e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31471 | 0.31471 | 0.31471 | 0.0 | 80.29 Neigh | 0.027009 | 0.027009 | 0.027009 | 0.0 | 6.89 Comm | 0.011501 | 0.011501 | 0.011501 | 0.0 | 2.93 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.03817 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251907 -389.44304 -389.44304 -174.54509 -53.344874 -116.62213 -353.66825 -389.44304 0 1252000 -389.44575 -389.44575 -1.9896741 -2.7180114 -1.0454761 -2.2055346 -389.44575 0 1252100 -389.44576 -389.44576 0.49040479 0.26319562 1.2469564 -0.038937613 -389.44576 0 1252200 -389.44576 -389.44576 -0.18748047 -0.52366998 0.18625438 -0.22502582 -389.44576 0 1252300 -389.44576 -389.44576 0.14181049 0.084273138 0.18538496 0.15577336 -389.44576 0 1252400 -389.44576 -389.44576 0.00031728588 0.00029035612 0.0021420423 -0.0014805407 -389.44576 0 1252419 -389.44576 -389.44576 -0.00069539673 -0.0011191783 0.0030792727 -0.0040462846 -389.44576 0 Loop time of 0.660674 on 1 procs for 512 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443042033 -389.445761947 -389.445761947 Force two-norm initial, final = 0.482539 6.23212e-06 Force max component initial, final = 0.420036 4.80591e-06 Final line search alpha, max atom move = 1 4.80591e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53186 | 0.53186 | 0.53186 | 0.0 | 80.50 Neigh | 0.058589 | 0.058589 | 0.058589 | 0.0 | 8.87 Comm | 0.032158 | 0.032158 | 0.032158 | 0.0 | 4.87 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.08 Other | | 0.03744 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252419 -389.48456 -389.48456 -103.2386 -2.3210683 -123.60655 -183.78818 -389.48456 0 1252500 -389.48549 -389.48549 -1.7077664 -2.988069 -2.0861298 -0.049100511 -389.48549 0 1252600 -389.48549 -389.48549 -2.6693368 -2.1006754 -1.855996 -4.0513391 -389.48549 0 1252700 -389.48549 -389.48549 -1.6911872 -1.7682516 -2.5833051 -0.72200503 -389.48549 0 1252800 -389.4855 -389.4855 0.57638908 0.52464208 0.043265858 1.1612593 -389.4855 0 1252900 -389.4855 -389.4855 -0.010500752 -0.011714098 -0.0043656086 -0.015422548 -389.4855 0 1252941 -389.4855 -389.4855 -0.033428676 -0.026727187 -0.014143027 -0.059415813 -389.4855 0 Loop time of 0.378153 on 1 procs for 522 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484560727 -389.485496926 -389.485496926 Force two-norm initial, final = 0.285056 8.53871e-05 Force max component initial, final = 0.218218 7.05457e-05 Final line search alpha, max atom move = 1 7.05457e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32009 | 0.32009 | 0.32009 | 0.0 | 84.65 Neigh | 0.011756 | 0.011756 | 0.011756 | 0.0 | 3.11 Comm | 0.011352 | 0.011352 | 0.011352 | 0.0 | 3.00 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.12 Other | | 0.03443 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252941 -389.49338 -389.49338 -31.097752 40.723549 -80.619778 -53.397026 -389.49338 0 1253000 -389.4934 -389.4934 0.20089094 -1.3817703 1.1280967 0.85634647 -389.4934 0 1253100 -389.4934 -389.4934 0.049714919 0.13343332 0.11780051 -0.10208907 -389.4934 0 1253200 -389.4934 -389.4934 0.014502275 0.016398449 0.014776957 0.012331418 -389.4934 0 1253209 -389.4934 -389.4934 0.00043957612 0.00054471653 0.00014568773 0.0006283241 -389.4934 0 Loop time of 0.206108 on 1 procs for 268 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493376511 -389.493398846 -389.493398846 Force two-norm initial, final = 0.124876 1.37413e-06 Force max component initial, final = 0.0957091 7.4593e-07 Final line search alpha, max atom move = 1 7.4593e-07 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17537 | 0.17537 | 0.17537 | 0.0 | 85.08 Neigh | 0.0032587 | 0.0032587 | 0.0032587 | 0.0 | 1.58 Comm | 0.0063815 | 0.0063815 | 0.0063815 | 0.0 | 3.10 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.13 Other | | 0.02078 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 1253209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253209 -389.46841 -389.46841 33.627299 75.552699 -40.298538 65.627736 -389.46841 0 1253300 -389.46902 -389.46902 0.23651985 0.35690983 0.2107761 0.14187361 -389.46902 0 1253400 -389.46902 -389.46902 0.062547936 -0.010287456 0.052900772 0.14503049 -389.46902 0 1253423 -389.46902 -389.46902 -0.029808785 -0.029334076 -0.031872112 -0.028220168 -389.46902 0 Loop time of 0.152243 on 1 procs for 214 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468407226 -389.469018674 -389.469018674 Force two-norm initial, final = 0.164867 7.68418e-05 Force max component initial, final = 0.0896895 3.78395e-05 Final line search alpha, max atom move = 1 3.78395e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12543 | 0.12543 | 0.12543 | 0.0 | 82.39 Neigh | 0.0073895 | 0.0073895 | 0.0073895 | 0.0 | 4.85 Comm | 0.0049417 | 0.0049417 | 0.0049417 | 0.0 | 3.25 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.12 Other | | 0.01425 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253423 -389.41672 -389.41672 117.06648 58.309198 31.789314 261.10094 -389.41672 0 1253500 -389.41837 -389.41837 -5.7506679 -37.605432 36.139376 -15.785947 -389.41837 0 1253600 -389.41838 -389.41838 0.85424127 1.9811751 1.0350538 -0.45350515 -389.41838 0 1253700 -389.41838 -389.41838 0.56749348 0.23906534 1.2617862 0.20162892 -389.41838 0 1253800 -389.41838 -389.41838 0.072039483 0.088468087 0.05224146 0.075408901 -389.41838 0 1253900 -389.41838 -389.41838 0.013895077 0.0088346197 0.020094234 0.012756378 -389.41838 0 1254000 -389.41838 -389.41838 0.00018091868 0.00027997999 0.00021951604 4.3260014e-05 -389.41838 0 1254100 -389.41838 -389.41838 1.8128639e-07 -7.0775206e-08 3.7502901e-07 2.3960537e-07 -389.41838 0 1254200 -389.41838 -389.41838 -1.6769815e-08 8.2258579e-08 1.5320546e-10 -1.3272123e-07 -389.41838 0 1254300 -389.41838 -389.41838 -1.2951935e-08 -3.6882326e-08 1.1563319e-08 -1.3536797e-08 -389.41838 0 1254348 -389.41838 -389.41838 -4.361318e-09 -3.7997361e-09 -7.1288692e-09 -2.1553488e-09 -389.41838 0 Loop time of 1.03472 on 1 procs for 925 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416720973 -389.418382477 -389.418382477 Force two-norm initial, final = 0.358124 1.11609e-11 Force max component initial, final = 0.309971 8.46458e-12 Final line search alpha, max atom move = 1 8.46458e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92073 | 0.92073 | 0.92073 | 0.0 | 88.98 Neigh | 0.009115 | 0.009115 | 0.009115 | 0.0 | 0.88 Comm | 0.020739 | 0.020739 | 0.020739 | 0.0 | 2.00 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.017231 | 0.017231 | 0.017231 | 0.0 | 1.67 Other | | 0.06674 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254348 -389.34642 -389.34642 169.91352 30.444652 78.883523 400.41238 -389.34642 0 1254400 -389.34899 -389.34899 -5.378543 -23.397227 1.6353838 5.6262145 -389.34899 0 1254500 -389.34909 -389.34909 -4.0397851 2.879837 -9.9712394 -5.0279529 -389.34909 0 1254600 -389.34909 -389.34909 1.425141 3.1425388 1.5618427 -0.42895861 -389.34909 0 1254700 -389.34909 -389.34909 -0.0059859078 -0.0052760973 -0.0046186601 -0.0080629659 -389.34909 0 1254800 -389.34909 -389.34909 5.9612954e-08 -2.6013546e-06 1.2506317e-06 1.5295618e-06 -389.34909 0 1254808 -389.34909 -389.34909 8.833789e-07 8.4905302e-07 3.1801428e-07 1.4830694e-06 -389.34909 0 Loop time of 0.474401 on 1 procs for 460 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 = -389.346417317 -389.349087376 -389.349087376 Force two-norm initial, final = 0.524338 7.3349e-09 Force max component initial, final = 0.475434 1.76773e-09 Final line search alpha, max atom move = 1 1.76773e-09 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38166 | 0.38166 | 0.38166 | 0.0 | 80.45 Neigh | 0.0084145 | 0.0084145 | 0.0084145 | 0.0 | 1.77 Comm | 0.010459 | 0.010459 | 0.010459 | 0.0 | 2.20 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.09 Other | | 0.07334 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254808 -389.26685 -389.26685 205.29254 22.876109 103.41945 489.58206 -389.26685 0 1254900 -389.27025 -389.27025 -5.6237193 -1.9094784 -9.3097538 -5.6519256 -389.27025 0 1255000 -389.27028 -389.27028 0.078062977 -0.9242511 0.58604304 0.57239699 -389.27028 0 1255100 -389.27028 -389.27028 -0.42641767 -0.76638351 -0.34715682 -0.16571269 -389.27028 0 1255200 -389.27028 -389.27028 -0.0020651447 0.022524852 -0.0067649012 -0.021955384 -389.27028 0 1255300 -389.27028 -389.27028 -0.012740601 -0.020648628 -0.025780601 0.0082074268 -389.27028 0 1255400 -389.27028 -389.27028 0.099397702 0.12545589 0.21965888 -0.046921663 -389.27028 0 1255500 -389.27028 -389.27028 0.0016189866 0.0037514598 0.00051892705 0.00058657304 -389.27028 0 1255600 -389.27028 -389.27028 0.0013931968 0.0013646163 0.0011762798 0.0016386942 -389.27028 0 1255695 -389.27028 -389.27028 -8.9737065e-08 -1.377575e-08 -1.4830229e-07 -1.0713315e-07 -389.27028 0 Loop time of 0.773141 on 1 procs for 887 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 = -389.266853932 -389.270280802 -389.270280802 Force two-norm initial, final = 0.632782 3.39336e-10 Force max component initial, final = 0.581448 1.76181e-10 Final line search alpha, max atom move = 1 1.76181e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64265 | 0.64265 | 0.64265 | 0.0 | 83.12 Neigh | 0.02375 | 0.02375 | 0.02375 | 0.0 | 3.07 Comm | 0.021178 | 0.021178 | 0.021178 | 0.0 | 2.74 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.11 Other | | 0.08458 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 64 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255695 -389.18801 -389.18801 208.02772 26.530605 103.78366 493.76888 -389.18801 0 1255700 -389.19007 -389.19007 -40.314133 -342.19302 -196.26557 417.51619 -389.19007 0 1255800 -389.19124 -389.19124 36.167307 24.495079 48.190406 35.816435 -389.19124 0 1255900 -389.19129 -389.19129 0.98410688 0.29796451 1.4137462 1.24061 -389.19129 0 1256000 -389.19129 -389.19129 0.044045604 0.043808483 0.083727169 0.0046011581 -389.19129 0 1256100 -389.19129 -389.19129 0.026011295 0.18622281 -0.073104247 -0.03508468 -389.19129 0 1256200 -389.19129 -389.19129 0.00097817918 0.0014799049 0.00067674782 0.00077788487 -389.19129 0 1256252 -389.19129 -389.19129 0.00078110696 0.00058045637 0.00095264149 0.000810223 -389.19129 0 Loop time of 0.497256 on 1 procs for 557 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188010688 -389.191287435 -389.191287435 Force two-norm initial, final = 0.634806 1.63998e-06 Force max component initial, final = 0.586597 1.13212e-06 Final line search alpha, max atom move = 1 1.13212e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40599 | 0.40599 | 0.40599 | 0.0 | 81.65 Neigh | 0.028995 | 0.028995 | 0.028995 | 0.0 | 5.83 Comm | 0.013883 | 0.013883 | 0.013883 | 0.0 | 2.79 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.11 Other | | 0.04776 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 78 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256252 -389.11661 -389.11661 198.83042 60.228466 85.785113 450.47768 -389.11661 0 1256300 -389.11919 -389.11919 -3.6345166 4.3984381 -0.87782252 -14.424165 -389.11919 0 1256400 -389.11929 -389.11929 1.0364771 1.0278438 0.8102173 1.2713702 -389.11929 0 1256500 -389.11929 -389.11929 0.61523695 0.4636465 0.57386718 0.80819718 -389.11929 0 1256600 -389.11929 -389.11929 -0.0015353595 -0.0023471484 -0.0035013784 0.0012424482 -389.11929 0 1256700 -389.11929 -389.11929 0.0034726448 0.0029834449 0.0041945191 0.0032399703 -389.11929 0 1256800 -389.11929 -389.11929 1.1703064e-07 -6.5935623e-06 3.2136299e-07 6.6232912e-06 -389.11929 0 1256900 -389.11929 -389.11929 -6.6245298e-07 -7.875484e-07 -5.9556258e-07 -6.0424798e-07 -389.11929 0 1257000 -389.11929 -389.11929 -1.591914e-08 -2.969684e-08 2.757083e-08 -4.5631409e-08 -389.11929 0 1257043 -389.11929 -389.11929 3.8428921e-09 6.3955301e-09 3.5639164e-09 1.5692299e-09 -389.11929 0 Loop time of 0.621873 on 1 procs for 791 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 = -389.116605155 -389.119292405 -389.119292405 Force two-norm initial, final = 0.579205 1.2964e-11 Force max component initial, final = 0.535337 7.60267e-12 Final line search alpha, max atom move = 1 7.60267e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51126 | 0.51126 | 0.51126 | 0.0 | 82.21 Neigh | 0.026968 | 0.026968 | 0.026968 | 0.0 | 4.34 Comm | 0.030874 | 0.030874 | 0.030874 | 0.0 | 4.96 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.11 Other | | 0.05194 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257043 -389.05765 -389.05765 197.05079 108.92545 71.83432 410.39261 -389.05765 0 1257100 -389.05979 -389.05979 39.974168 55.081047 30.967976 33.873482 -389.05979 0 1257200 -389.05984 -389.05984 0.53615888 -0.57216269 2.8414448 -0.66080548 -389.05984 0 1257300 -389.05985 -389.05985 -1.2996945 0.039685597 -1.2564723 -2.6822966 -389.05985 0 1257400 -389.05985 -389.05985 -0.023010063 -0.013537346 -0.030496501 -0.024996343 -389.05985 0 1257500 -389.05985 -389.05985 -0.0035565506 -0.0049211446 -0.0002790767 -0.0054694304 -389.05985 0 1257600 -389.05985 -389.05985 -6.1357088e-06 1.9309202e-05 8.9600185e-06 -4.6676347e-05 -389.05985 0 1257700 -389.05985 -389.05985 -2.8030726e-06 3.4630445e-07 1.9400422e-06 -1.0695564e-05 -389.05985 0 1257800 -389.05985 -389.05985 -7.063698e-07 -2.4482453e-06 1.1259332e-06 -7.9679724e-07 -389.05985 0 1257900 -389.05985 -389.05985 7.6627526e-09 2.5827452e-08 -2.7478565e-08 2.4639371e-08 -389.05985 0 1257925 -389.05985 -389.05985 -2.8106398e-09 5.8932417e-09 -7.9479254e-09 -6.3772358e-09 -389.05985 0 Loop time of 0.723293 on 1 procs for 882 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057646172 -389.059849552 -389.059849552 Force two-norm initial, final = 0.535146 1.44221e-11 Force max component initial, final = 0.487855 9.45235e-12 Final line search alpha, max atom move = 1 9.45235e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58859 | 0.58859 | 0.58859 | 0.0 | 81.38 Neigh | 0.057391 | 0.057391 | 0.057391 | 0.0 | 7.93 Comm | 0.019713 | 0.019713 | 0.019713 | 0.0 | 2.73 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.10 Other | | 0.05667 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257925 -389.01232 -389.01232 62.820826 -95.457561 4.7459723 279.17407 -389.01232 0 1258000 -389.0133 -389.0133 0.48926674 -1.3261406 1.0423602 1.7515806 -389.0133 0 1258100 -389.01332 -389.01332 -0.23257094 -0.21704828 0.39050403 -0.87116858 -389.01332 0 1258200 -389.01332 -389.01332 -0.01531524 -0.12559169 0.089324312 -0.0096783426 -389.01332 0 1258297 -389.01332 -389.01332 0.00068161838 0.00036203148 0.0020080261 -0.00032520243 -389.01332 0 Loop time of 0.451042 on 1 procs for 372 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012322268 -389.013315911 -389.013315911 Force two-norm initial, final = 0.365039 4.9581e-06 Force max component initial, final = 0.331981 2.38836e-06 Final line search alpha, max atom move = 1 2.38836e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3791 | 0.3791 | 0.3791 | 0.0 | 84.05 Neigh | 0.0082009 | 0.0082009 | 0.0082009 | 0.0 | 1.82 Comm | 0.0077164 | 0.0077164 | 0.0077164 | 0.0 | 1.71 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.07 Other | | 0.05565 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258297 -388.97788 -388.97788 107.71728 45.180313 5.4172367 272.55429 -388.97788 0 1258300 -388.97795 -388.97795 80.69309 77.612995 77.65383 86.812444 -388.97795 0 1258400 -388.97874 -388.97874 -0.070098492 -1.0133635 1.8280048 -1.0249368 -388.97874 0 1258500 -388.97875 -388.97875 -0.19630674 -0.37433067 0.5891641 -0.80375366 -388.97875 0 1258600 -388.97875 -388.97875 -0.28208738 -0.46185003 -0.48336173 0.09894962 -388.97875 0 1258700 -388.97875 -388.97875 -0.087679292 -0.21063483 -0.23680031 0.18439726 -388.97875 0 1258800 -388.97875 -388.97875 0.00069530841 -0.0026053465 0.0097729226 -0.0050816509 -388.97875 0 1258900 -388.97875 -388.97875 6.6880334e-05 0.00011865092 6.2724313e-05 1.9265767e-05 -388.97875 0 1259000 -388.97875 -388.97875 8.4259908e-06 9.7821899e-06 7.6080256e-06 7.8877569e-06 -388.97875 0 1259100 -388.97875 -388.97875 -1.9038981e-07 -6.9648125e-07 -2.7629866e-07 4.0161047e-07 -388.97875 0 1259200 -388.97875 -388.97875 -1.9915761e-09 6.8377856e-10 -3.9775526e-09 -2.6809544e-09 -388.97875 0 1259225 -388.97875 -388.97875 2.2524717e-09 4.8932559e-09 -6.0960208e-09 7.9601799e-09 -388.97875 0 Loop time of 0.95772 on 1 procs for 928 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.977876407 -388.978750093 -388.978750093 Force two-norm initial, final = 0.340262 1.43006e-11 Force max component initial, final = 0.324157 9.46642e-12 Final line search alpha, max atom move = 1 9.46642e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77211 | 0.77211 | 0.77211 | 0.0 | 80.62 Neigh | 0.047272 | 0.047272 | 0.047272 | 0.0 | 4.94 Comm | 0.035768 | 0.035768 | 0.035768 | 0.0 | 3.73 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.10 Other | | 0.1014 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259225 -388.95855 -388.95855 175.48792 222.65369 20.117018 283.69305 -388.95855 0 1259300 -388.95943 -388.95943 -0.86931125 0.6715834 0.91959567 -4.1991128 -388.95943 0 1259400 -388.95946 -388.95946 3.5972486 5.205931 2.7881588 2.7976561 -388.95946 0 1259500 -388.95947 -388.95947 0.0049943843 0.096961596 -0.064037541 -0.017940902 -388.95947 0 1259600 -388.95947 -388.95947 -0.0060928225 0.016308009 0.0073574478 -0.041943925 -388.95947 0 1259650 -388.95947 -388.95947 -0.0051940163 -0.0059565925 -0.0067460266 -0.0028794299 -388.95947 0 Loop time of 0.457394 on 1 procs for 425 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 = -388.958553964 -388.959465569 -388.959465569 Force two-norm initial, final = 0.436565 1.15724e-05 Force max component initial, final = 0.337477 8.02916e-06 Final line search alpha, max atom move = 1 8.02916e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36267 | 0.36267 | 0.36267 | 0.0 | 79.29 Neigh | 0.021163 | 0.021163 | 0.021163 | 0.0 | 4.63 Comm | 0.042606 | 0.042606 | 0.042606 | 0.0 | 9.31 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.09 Other | | 0.03048 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259650 -388.95479 -388.95479 74.71053 34.65507 13.759576 175.71694 -388.95479 0 1259700 -388.95501 -388.95501 2.0275079 6.9198389 4.8817327 -5.7190479 -388.95501 0 1259800 -388.95503 -388.95503 0.88104503 4.8413754 -0.39691392 -1.8013264 -388.95503 0 1259900 -388.95503 -388.95503 -0.12304449 0.00027286523 -0.20221358 -0.16719277 -388.95503 0 1260000 -388.95503 -388.95503 -0.051280493 -0.044313465 -0.024510397 -0.085017615 -388.95503 0 1260100 -388.95503 -388.95503 0.00068734972 0.0011835522 -0.0043377189 0.0052162159 -388.95503 0 1260153 -388.95503 -388.95503 -3.8766985e-05 0.00053613123 -0.00031453475 -0.00033789743 -388.95503 0 Loop time of 0.541553 on 1 procs for 503 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 = -388.954789116 -388.955030855 -388.955030855 Force two-norm initial, final = 0.215442 1.28215e-06 Force max component initial, final = 0.209099 6.38086e-07 Final line search alpha, max atom move = 1 6.38086e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43937 | 0.43937 | 0.43937 | 0.0 | 81.13 Neigh | 0.040251 | 0.040251 | 0.040251 | 0.0 | 7.43 Comm | 0.023088 | 0.023088 | 0.023088 | 0.0 | 4.26 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.09 Other | | 0.03826 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260153 -388.96222 -388.96222 -35.728534 -134.75557 -1.1229819 28.692948 -388.96222 0 1260200 -388.96231 -388.96231 0.33484132 0.24758882 0.21428866 0.54264647 -388.96231 0 1260300 -388.96231 -388.96231 0.10342976 -0.04405486 0.28646773 0.067876414 -388.96231 0 1260400 -388.96231 -388.96231 0.19603711 0.1240274 0.13180861 0.33227532 -388.96231 0 1260500 -388.96231 -388.96231 0.017632132 0.033783332 0.00352316 0.015589904 -388.96231 0 1260600 -388.96231 -388.96231 -0.0011168864 -0.0013958396 -0.0039244114 0.0019695917 -388.96231 0 1260700 -388.96231 -388.96231 4.547934e-06 3.7946609e-05 4.3125938e-05 -6.7428745e-05 -388.96231 0 1260800 -388.96231 -388.96231 -1.354795e-06 -1.3565098e-06 -1.5539805e-06 -1.1538948e-06 -388.96231 0 1260900 -388.96231 -388.96231 -4.2046326e-08 -4.4895443e-08 5.5974912e-10 -8.1803285e-08 -388.96231 0 1260921 -388.96231 -388.96231 7.9910838e-09 9.6332338e-09 9.1819053e-09 5.1581123e-09 -388.96231 0 Loop time of 0.571873 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.962218677 -388.96231225 -388.96231225 Force two-norm initial, final = 0.167857 2.04274e-11 Force max component initial, final = 0.160381 1.14667e-11 Final line search alpha, max atom move = 1 1.14667e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49064 | 0.49064 | 0.49064 | 0.0 | 85.80 Neigh | 0.0034392 | 0.0034392 | 0.0034392 | 0.0 | 0.60 Comm | 0.017787 | 0.017787 | 0.017787 | 0.0 | 3.11 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.13 Other | | 0.0591 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 1260921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260921 -388.98365 -388.98365 -120.58842 -138.46293 -22.096039 -201.20629 -388.98365 0 1261000 -388.98419 -388.98419 11.817864 15.983017 4.4432077 15.027367 -388.98419 0 1261100 -388.9842 -388.9842 -0.094153855 -0.085076864 -0.10193632 -0.095448381 -388.9842 0 1261200 -388.9842 -388.9842 0.055946819 -0.057992747 0.079598293 0.14623491 -388.9842 0 1261300 -388.9842 -388.9842 -0.016432644 -0.024008369 -0.052454932 0.027165368 -388.9842 0 1261400 -388.9842 -388.9842 -0.0021002213 -0.0043263894 0.0039705486 -0.0059448231 -388.9842 0 1261500 -388.9842 -388.9842 -1.5907365e-05 3.7632098e-05 -0.00026025967 0.00017490548 -388.9842 0 1261600 -388.9842 -388.9842 3.4901067e-06 3.4335685e-06 3.8382599e-06 3.1984917e-06 -388.9842 0 1261700 -388.9842 -388.9842 -7.8936856e-09 -5.4291588e-08 2.3833123e-08 6.7774085e-09 -388.9842 0 1261800 -388.9842 -388.9842 -5.0549464e-09 -3.2082947e-08 2.608958e-08 -9.171473e-09 -388.9842 0 1261802 -388.9842 -388.9842 -2.0761373e-08 -2.0562554e-08 -2.3905831e-08 -1.7815734e-08 -388.9842 0 Loop time of 0.884941 on 1 procs for 881 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 = -388.983652884 -388.984195081 -388.984195081 Force two-norm initial, final = 0.300765 4.34367e-11 Force max component initial, final = 0.239457 2.84425e-11 Final line search alpha, max atom move = 1 2.84425e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77512 | 0.77512 | 0.77512 | 0.0 | 87.59 Neigh | 0.014317 | 0.014317 | 0.014317 | 0.0 | 1.62 Comm | 0.019998 | 0.019998 | 0.019998 | 0.0 | 2.26 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.09 Other | | 0.07454 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 45 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261802 -389.01715 -389.01715 -59.106236 22.146482 -10.002653 -189.46254 -389.01715 0 1261900 -389.01768 -389.01768 -4.140788 -3.1268337 -4.3315005 -4.96403 -389.01768 0 1262000 -389.01769 -389.01769 -0.10846993 -0.11361539 -0.11179108 -0.10000333 -389.01769 0 1262100 -389.01769 -389.01769 0.34457986 0.38897822 0.39694993 0.24781142 -389.01769 0 1262200 -389.01769 -389.01769 -0.018469138 -0.0216958 -0.011137302 -0.022574313 -389.01769 0 1262300 -389.01769 -389.01769 -0.00016371944 -0.00020042261 -4.4705266e-05 -0.00024603045 -389.01769 0 1262388 -389.01769 -389.01769 -9.8323116e-05 -0.00010295638 -8.6174968e-05 -0.000105838 -389.01769 0 Loop time of 0.557101 on 1 procs for 586 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017149949 -389.017692374 -389.017692374 Force two-norm initial, final = 0.239972 2.55159e-07 Force max component initial, final = 0.22544 1.25945e-07 Final line search alpha, max atom move = 1 1.25945e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48378 | 0.48378 | 0.48378 | 0.0 | 86.84 Neigh | 0.013041 | 0.013041 | 0.013041 | 0.0 | 2.34 Comm | 0.014306 | 0.014306 | 0.014306 | 0.0 | 2.57 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.11 Other | | 0.04526 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262388 -389.05933 -389.05933 -105.18388 -19.918494 -43.005446 -252.62771 -389.05933 0 1262400 -389.06021 -389.06021 8.3140992 12.126588 41.459442 -28.643732 -389.06021 0 1262500 -389.06034 -389.06034 2.4348648 5.1065636 0.19936528 1.9986656 -389.06034 0 1262600 -389.06035 -389.06035 -0.64345322 -0.45513128 0.87394035 -2.3491687 -389.06035 0 1262700 -389.06035 -389.06035 0.26722772 0.27491745 0.29172743 0.23503827 -389.06035 0 1262800 -389.06035 -389.06035 -0.0071266709 -0.012066381 -0.0010166489 -0.0082969829 -389.06035 0 1262900 -389.06035 -389.06035 -0.00081728869 0.0033695107 -0.0043391928 -0.001482184 -389.06035 0 1263000 -389.06035 -389.06035 -0.0056755962 -0.017784987 -0.0022453537 0.0030035519 -389.06035 0 1263100 -389.06035 -389.06035 -7.8050177e-07 6.4700979e-05 -7.1332859e-05 4.2903747e-06 -389.06035 0 1263200 -389.06035 -389.06035 4.7722465e-07 -3.0778973e-07 1.2858243e-06 4.5363938e-07 -389.06035 0 1263300 -389.06035 -389.06035 3.1681553e-08 1.8414726e-08 4.4841234e-08 3.1788699e-08 -389.06035 0 1263368 -389.06035 -389.06035 1.1356689e-09 4.6033104e-09 4.4567379e-09 -5.6530415e-09 -389.06035 0 Loop time of 0.974725 on 1 procs for 980 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059331108 -389.060352185 -389.060352185 Force two-norm initial, final = 0.323605 1.0533e-11 Force max component initial, final = 0.300568 6.72602e-12 Final line search alpha, max atom move = 1 6.72602e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77902 | 0.77902 | 0.77902 | 0.0 | 79.92 Neigh | 0.042038 | 0.042038 | 0.042038 | 0.0 | 4.31 Comm | 0.038454 | 0.038454 | 0.038454 | 0.0 | 3.95 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.09 Other | | 0.1142 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263368 -389.11277 -389.11277 -180.39703 -132.68824 -77.626432 -330.87643 -389.11277 0 1263400 -389.11444 -389.11444 -46.293259 -104.69888 -4.0632943 -30.117599 -389.11444 0 1263500 -389.11456 -389.11456 1.9866993 3.9274521 2.562723 -0.53007718 -389.11456 0 1263600 -389.11456 -389.11456 -0.018473891 -0.052641295 -0.05378678 0.051006401 -389.11456 0 1263700 -389.11456 -389.11456 -0.032240566 -0.029642351 -0.034150668 -0.03292868 -389.11456 0 1263800 -389.11456 -389.11456 0.00011234292 -5.019188e-05 0.0011144442 -0.00072722359 -389.11456 0 1263900 -389.11456 -389.11456 2.780918e-05 0.00021260772 -2.4515574e-05 -0.00010466461 -389.11456 0 1263988 -389.11456 -389.11456 -0.00010306016 -5.4290252e-06 0.00040873662 -0.00071248807 -389.11456 0 Loop time of 0.446999 on 1 procs for 620 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112765223 -389.114559313 -389.114559313 Force two-norm initial, final = 0.456477 9.82094e-07 Force max component initial, final = 0.393598 8.47511e-07 Final line search alpha, max atom move = 1 8.47511e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36684 | 0.36684 | 0.36684 | 0.0 | 82.07 Neigh | 0.022982 | 0.022982 | 0.022982 | 0.0 | 5.14 Comm | 0.014518 | 0.014518 | 0.014518 | 0.0 | 3.25 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.12 Other | | 0.04199 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263988 -389.17469 -389.17469 -176.00272 -96.789374 -81.890403 -349.32838 -389.17469 0 1264000 -389.17656 -389.17656 -22.017827 -49.201917 -57.128138 40.276574 -389.17656 0 1264100 -389.17683 -389.17683 -0.20790998 -0.79001722 -0.26481241 0.43109969 -389.17683 0 1264200 -389.17684 -389.17684 -0.016633501 -0.42970116 0.15803857 0.22176208 -389.17684 0 1264300 -389.17684 -389.17684 -0.00011793488 0.16566808 -0.0076602927 -0.15836159 -389.17684 0 1264331 -389.17684 -389.17684 6.4937006e-05 -0.00033628201 -0.00028184421 0.00081293724 -389.17684 0 Loop time of 0.42768 on 1 procs for 343 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 = -389.174694736 -389.176841298 -389.176841298 Force two-norm initial, final = 0.469065 5.70125e-06 Force max component initial, final = 0.415436 1.14166e-06 Final line search alpha, max atom move = 1 1.14166e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35755 | 0.35755 | 0.35755 | 0.0 | 83.60 Neigh | 0.035744 | 0.035744 | 0.035744 | 0.0 | 8.36 Comm | 0.0097656 | 0.0097656 | 0.0097656 | 0.0 | 2.28 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.07 Other | | 0.02423 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 103 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264331 -389.24023 -389.24023 -273.50905 -133.32553 -96.747826 -590.45379 -389.24023 0 1264400 -389.24452 -389.24452 -6.8699794 0.6504998 -3.869042 -17.391396 -389.24452 0 1264500 -389.24469 -389.24469 -2.6394128 -2.6782278 -2.7126991 -2.5273115 -389.24469 0 1264600 -389.24469 -389.24469 -0.12147791 -0.13547458 -0.17771113 -0.051248024 -389.24469 0 1264700 -389.24469 -389.24469 -0.01679927 -0.044909251 -0.013716607 0.0082280487 -389.24469 0 1264800 -389.24469 -389.24469 0.0067347488 0.029799467 -0.03016751 0.02057229 -389.24469 0 1264900 -389.24469 -389.24469 -8.5726328e-06 -7.6206083e-07 2.7512874e-05 -5.2468712e-05 -389.24469 0 1265000 -389.24469 -389.24469 -2.8736141e-06 -3.3251678e-06 -2.8535216e-06 -2.442153e-06 -389.24469 0 1265030 -389.24469 -389.24469 6.4747781e-08 -1.4143047e-06 1.2561613e-06 3.5238665e-07 -389.24469 0 Loop time of 0.538944 on 1 procs for 699 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240225499 -389.244694753 -389.244694753 Force two-norm initial, final = 0.752515 2.55422e-09 Force max component initial, final = 0.70201 1.68065e-09 Final line search alpha, max atom move = 1 1.68065e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42639 | 0.42639 | 0.42639 | 0.0 | 79.12 Neigh | 0.042644 | 0.042644 | 0.042644 | 0.0 | 7.91 Comm | 0.018269 | 0.018269 | 0.018269 | 0.0 | 3.39 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.13 Other | | 0.05081 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265030 -389.31105 -389.31105 -251.89845 -102.78 -86.775115 -566.14023 -389.31105 0 1265100 -389.31484 -389.31484 0.8546708 -11.350926 13.099278 0.81565993 -389.31484 0 1265200 -389.31499 -389.31499 0.96149356 2.3423373 -0.11873271 0.66087609 -389.31499 0 1265300 -389.31499 -389.31499 -1.0188636 -1.0333017 -0.56033218 -1.4629571 -389.31499 0 1265400 -389.31499 -389.31499 0.01253802 -0.0019793153 0.033518491 0.0060748846 -389.31499 0 1265500 -389.31499 -389.31499 -0.17620119 -0.21821239 -0.13763017 -0.17276101 -389.31499 0 1265600 -389.31499 -389.31499 -0.0081530053 0.0013148491 0.010548263 -0.036322128 -389.31499 0 1265700 -389.31499 -389.31499 -0.017702588 -0.1047529 0.0079400431 0.043705089 -389.31499 0 1265800 -389.31499 -389.31499 0.0044898608 0.0045150639 0.0062551309 0.0026993875 -389.31499 0 1265900 -389.31499 -389.31499 4.1330908e-05 -5.8410636e-06 0.0001568096 -2.6975815e-05 -389.31499 0 1265993 -389.31499 -389.31499 -1.5551398e-06 2.8865383e-05 -4.9788541e-05 1.6257738e-05 -389.31499 0 Loop time of 0.702158 on 1 procs for 963 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311047053 -389.314992796 -389.314992796 Force two-norm initial, final = 0.716844 7.1171e-08 Force max component initial, final = 0.672774 5.91385e-08 Final line search alpha, max atom move = 1 5.91385e-08 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58846 | 0.58846 | 0.58846 | 0.0 | 83.81 Neigh | 0.023865 | 0.023865 | 0.023865 | 0.0 | 3.40 Comm | 0.021875 | 0.021875 | 0.021875 | 0.0 | 3.12 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.13 Other | | 0.06691 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 77 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265993 -389.37388 -389.37388 -175.2029 -66.986585 -49.448238 -409.17389 -389.37388 0 1266000 -389.37558 -389.37558 -35.528957 -35.066507 -35.37505 -36.145313 -389.37558 0 1266100 -389.3763 -389.3763 0.95089176 1.7159195 -0.99546968 2.1322255 -389.3763 0 1266200 -389.37631 -389.37631 0.24921704 -0.058789366 0.33465147 0.471789 -389.37631 0 1266300 -389.37631 -389.37631 0.50680017 1.1447547 -0.39516584 0.77081161 -389.37631 0 1266400 -389.37631 -389.37631 0.08548224 0.08116821 0.090907776 0.084370734 -389.37631 0 1266500 -389.37631 -389.37631 -0.0009359515 -0.0016096419 -0.0012550117 5.6799061e-05 -389.37631 0 1266600 -389.37631 -389.37631 -0.00017422736 -0.00019986039 0.00067783731 -0.001000659 -389.37631 0 1266700 -389.37631 -389.37631 1.0454858e-06 9.0154218e-07 1.3004798e-07 2.1048673e-06 -389.37631 0 1266800 -389.37631 -389.37631 3.395764e-09 -1.4663617e-07 1.7856144e-07 -2.1737971e-08 -389.37631 0 1266807 -389.37631 -389.37631 -1.4318937e-08 3.1733407e-09 -4.4841316e-08 -1.2888366e-09 -389.37631 0 Loop time of 1.15579 on 1 procs for 814 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373877446 -389.376311869 -389.376311869 Force two-norm initial, final = 0.520876 1.61687e-10 Force max component initial, final = 0.48605 5.32499e-11 Final line search alpha, max atom move = 1 5.32499e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97821 | 0.97821 | 0.97821 | 0.0 | 84.64 Neigh | 0.080466 | 0.080466 | 0.080466 | 0.0 | 6.96 Comm | 0.028143 | 0.028143 | 0.028143 | 0.0 | 2.43 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.07 Other | | 0.06805 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266807 -389.41785 -389.41785 -91.113893 -57.817956 2.076864 -217.60059 -389.41785 0 1266900 -389.41893 -389.41893 0.1077031 -0.26095466 -2.6078538 3.1919178 -389.41893 0 1267000 -389.41894 -389.41894 0.17257705 -0.20026414 0.65436445 0.063630862 -389.41894 0 1267100 -389.41894 -389.41894 0.25579739 -0.084492791 0.93753092 -0.085645948 -389.41894 0 1267200 -389.41894 -389.41894 0.18290016 0.42873458 0.17740593 -0.057440035 -389.41894 0 1267300 -389.41894 -389.41894 0.18951519 0.53773982 -0.090713963 0.12151972 -389.41894 0 1267400 -389.41894 -389.41894 0.046875715 0.10396851 0.021098914 0.015559724 -389.41894 0 1267500 -389.41894 -389.41894 0.16670378 0.063510182 0.2298353 0.20676585 -389.41894 0 1267540 -389.41894 -389.41894 -0.00070397837 -0.0018480292 -0.0030942176 0.0028303117 -389.41894 0 Loop time of 1.05105 on 1 procs for 733 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417845807 -389.41893741 -389.41893741 Force two-norm initial, final = 0.290713 2.44218e-05 Force max component initial, final = 0.258414 6.55048e-06 Final line search alpha, max atom move = 1 6.55048e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87269 | 0.87269 | 0.87269 | 0.0 | 83.03 Neigh | 0.034142 | 0.034142 | 0.034142 | 0.0 | 3.25 Comm | 0.036962 | 0.036962 | 0.036962 | 0.0 | 3.52 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.07 Other | | 0.1064 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267540 -389.43583 -389.43583 -10.24825 -31.963844 58.865342 -57.646249 -389.43583 0 1267600 -389.43606 -389.43606 -0.22041741 1.263665 -0.90363623 -1.021281 -389.43606 0 1267700 -389.43606 -389.43606 -0.21169178 -0.45405159 -0.05011581 -0.13090793 -389.43606 0 1267800 -389.43606 -389.43606 -0.20197553 0.19813495 -0.24891825 -0.55514328 -389.43606 0 1267900 -389.43606 -389.43606 -0.17523026 -1.912494 2.4719873 -1.0851841 -389.43606 0 1268000 -389.43606 -389.43606 0.001263037 -0.0023480812 -0.001003743 0.0071409352 -389.43606 0 1268100 -389.43606 -389.43606 7.3577521e-05 0.00017882134 0.00025250636 -0.00021059514 -389.43606 0 1268200 -389.43606 -389.43606 -0.00012144379 -0.00012445463 -0.00014420414 -9.567262e-05 -389.43606 0 1268300 -389.43606 -389.43606 -3.7929395e-08 6.1836119e-07 1.9366452e-06 -2.6687946e-06 -389.43606 0 1268400 -389.43606 -389.43606 4.1269502e-08 4.1697186e-08 4.326808e-08 3.8843241e-08 -389.43606 0 1268490 -389.43606 -389.43606 -4.2556026e-09 -2.2374563e-09 -3.528721e-10 -1.017648e-08 -389.43606 0 Loop time of 1.37222 on 1 procs for 950 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435830444 -389.436063011 -389.436063011 Force two-norm initial, final = 0.117036 1.24947e-11 Force max component initial, final = 0.0698961 1.20842e-11 Final line search alpha, max atom move = 1 1.20842e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2081 | 1.2081 | 1.2081 | 0.0 | 88.04 Neigh | 0.026446 | 0.026446 | 0.026446 | 0.0 | 1.93 Comm | 0.02514 | 0.02514 | 0.02514 | 0.0 | 1.83 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.08 Other | | 0.1112 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268490 -389.42713 -389.42713 70.357584 67.763422 117.32863 25.980696 -389.42713 0 1268500 -389.42737 -389.42737 -3.6418917 -2.0321165 3.1814346 -12.074993 -389.42737 0 1268600 -389.42738 -389.42738 -0.39320207 -0.75894303 -0.44357889 0.022915717 -389.42738 0 1268700 -389.42738 -389.42738 0.015845695 0.049613782 0.0093171035 -0.0113938 -389.42738 0 1268800 -389.42738 -389.42738 0.0011580558 0.0089746999 -0.0026661775 -0.0028343551 -389.42738 0 1268900 -389.42738 -389.42738 9.4618237e-06 9.4764095e-06 9.5804789e-06 9.3285827e-06 -389.42738 0 1268913 -389.42738 -389.42738 -6.5033528e-05 -7.5717689e-05 -8.3949089e-05 -3.5433807e-05 -389.42738 0 Loop time of 0.636269 on 1 procs for 423 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427132696 -389.42737568 -389.42737568 Force two-norm initial, final = 0.1755 1.44377e-07 Force max component initial, final = 0.139306 9.967e-08 Final line search alpha, max atom move = 1 9.967e-08 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55706 | 0.55706 | 0.55706 | 0.0 | 87.55 Neigh | 0.004499 | 0.004499 | 0.004499 | 0.0 | 0.71 Comm | 0.010641 | 0.010641 | 0.010641 | 0.0 | 1.67 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.012702 | 0.012702 | 0.012702 | 0.0 | 2.00 Other | | 0.05125 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 1268913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268913 -389.38634 -389.38634 114.44213 62.143829 81.913684 199.26887 -389.38634 0 1269000 -389.38775 -389.38775 1.9120635 0.86107175 3.7058457 1.169273 -389.38775 0 1269100 -389.38776 -389.38776 -0.19411494 -0.19045848 -0.59242457 0.20053823 -389.38776 0 1269200 -389.38776 -389.38776 -0.5721121 -0.61551461 -0.37179894 -0.72902275 -389.38776 0 1269300 -389.38776 -389.38776 -0.01204102 -0.00049765344 -0.031409551 -0.0042158541 -389.38776 0 1269400 -389.38776 -389.38776 0.010522664 0.018386813 0.0062052593 0.0069759196 -389.38776 0 1269500 -389.38776 -389.38776 -4.5150873e-05 0.0019885916 0.00087417647 -0.0029982207 -389.38776 0 1269600 -389.38776 -389.38776 -0.00028622167 -0.00057911132 0.00037026111 -0.00064981479 -389.38776 0 1269700 -389.38776 -389.38776 3.9676368e-06 4.4330263e-06 3.6802209e-06 3.7896631e-06 -389.38776 0 1269797 -389.38776 -389.38776 5.4225687e-09 6.2829317e-09 2.5363197e-08 -1.5378423e-08 -389.38776 0 Loop time of 1.49672 on 1 procs for 884 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386337824 -389.387760104 -389.387760104 Force two-norm initial, final = 0.307305 4.45974e-11 Force max component initial, final = 0.236616 3.0118e-11 Final line search alpha, max atom move = 1 3.0118e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2576 | 1.2576 | 1.2576 | 0.0 | 84.03 Neigh | 0.067892 | 0.067892 | 0.067892 | 0.0 | 4.54 Comm | 0.036404 | 0.036404 | 0.036404 | 0.0 | 2.43 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.07 Other | | 0.1336 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269797 -389.31509 -389.31509 236.13936 160.2252 91.711263 456.48163 -389.31509 0 1269800 -389.3157 -389.3157 563.42771 562.8494 528.97844 598.45528 -389.3157 0 1269900 -389.31865 -389.31865 -0.38812769 3.0671684 -3.6577061 -0.57384533 -389.31865 0 1270000 -389.31866 -389.31866 -0.1132729 -0.27234879 0.27781838 -0.34528828 -389.31866 0 1270100 -389.31866 -389.31866 -0.017083276 -0.021771941 -0.014264692 -0.015213194 -389.31866 0 1270200 -389.31866 -389.31866 7.0284401e-05 8.3208466e-05 9.1655808e-05 3.5988929e-05 -389.31866 0 1270300 -389.31866 -389.31866 2.4278478e-08 3.174558e-08 2.4883992e-08 1.620586e-08 -389.31866 0 1270335 -389.31866 -389.31866 -5.4002273e-09 -3.3264911e-09 -5.4993596e-09 -7.3748311e-09 -389.31866 0 Loop time of 0.95549 on 1 procs for 538 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315089698 -389.318657497 -389.318657497 Force two-norm initial, final = 0.63118 1.43706e-11 Force max component initial, final = 0.542111 8.75802e-12 Final line search alpha, max atom move = 1 8.75802e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75255 | 0.75255 | 0.75255 | 0.0 | 78.76 Neigh | 0.048727 | 0.048727 | 0.048727 | 0.0 | 5.10 Comm | 0.060014 | 0.060014 | 0.060014 | 0.0 | 6.28 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.07 Other | | 0.09342 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270335 -389.22047 -389.22047 289.27852 167.24612 78.701473 621.88797 -389.22047 0 1270400 -389.22589 -389.22589 -3.4315594 -3.3890418 -3.951134 -2.9545025 -389.22589 0 1270500 -389.22596 -389.22596 -0.68103712 -1.1118816 0.12458 -1.0558097 -389.22596 0 1270600 -389.22596 -389.22596 0.077104692 0.0061055189 0.49601432 -0.27080576 -389.22596 0 1270700 -389.22596 -389.22596 -0.034069223 0.11761448 -0.1131164 -0.10670576 -389.22596 0 1270800 -389.22596 -389.22596 -0.10241857 -0.094586036 -0.12623095 -0.086438722 -389.22596 0 1270900 -389.22596 -389.22596 0.00082697686 0.0012660546 -3.0799328e-05 0.0012456753 -389.22596 0 1271000 -389.22596 -389.22596 0.0051226708 0.0046837708 0.0057985008 0.0048857409 -389.22596 0 1271029 -389.22596 -389.22596 -0.0010717475 -0.001135873 -0.0012456342 -0.00083373537 -389.22596 0 Loop time of 0.933162 on 1 procs for 694 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220473595 -389.225962751 -389.225962751 Force two-norm initial, final = 0.822564 2.33728e-06 Force max component initial, final = 0.738738 1.48021e-06 Final line search alpha, max atom move = 1 1.48021e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7847 | 0.7847 | 0.7847 | 0.0 | 84.09 Neigh | 0.039798 | 0.039798 | 0.039798 | 0.0 | 4.26 Comm | 0.035912 | 0.035912 | 0.035912 | 0.0 | 3.85 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.08 Other | | 0.07185 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271029 -389.11242 -389.11242 286.91843 92.16025 56.593384 712.00165 -389.11242 0 1271100 -389.11912 -389.11912 -7.2277727 -6.3149053 -7.3234049 -8.0450078 -389.11912 0 1271200 -389.11922 -389.11922 -0.28559834 2.7800084 -2.5729941 -1.0638093 -389.11922 0 1271300 -389.11923 -389.11923 -0.076687098 0.3684162 -0.18435546 -0.41412203 -389.11923 0 1271400 -389.11923 -389.11923 -0.017345422 0.0067856028 -0.0073485217 -0.051473347 -389.11923 0 1271499 -389.11923 -389.11923 -7.948738e-05 0.0010910907 -0.0022736308 0.00094407799 -389.11923 0 Loop time of 0.804568 on 1 procs for 470 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112423255 -389.119226346 -389.119226346 Force two-norm initial, final = 0.908454 6.21683e-06 Force max component initial, final = 0.846073 2.70295e-06 Final line search alpha, max atom move = 1 2.70295e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59179 | 0.59179 | 0.59179 | 0.0 | 73.55 Neigh | 0.11444 | 0.11444 | 0.11444 | 0.0 | 14.22 Comm | 0.026486 | 0.026486 | 0.026486 | 0.0 | 3.29 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.06 Other | | 0.07125 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14387 ave 14387 max 14387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14387 Ave neighs/atom = 124.026 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271499 -389.00331 -389.00331 282.49885 79.058241 29.993379 738.44492 -389.00331 0 1271500 -389.0036 -389.0036 -277.33625 -367.4178 -383.0267 -81.564263 -389.0036 0 1271600 -389.01039 -389.01039 32.868654 20.339758 49.00825 29.257954 -389.01039 0 1271700 -389.01045 -389.01045 0.048015391 -0.50836051 0.89819733 -0.24579065 -389.01045 0 1271800 -389.01046 -389.01046 -0.1190971 -0.085776614 -0.14933931 -0.12217536 -389.01046 0 1271900 -389.01046 -389.01046 -0.008194146 -0.053363096 0.11809297 -0.089312309 -389.01046 0 1272000 -389.01046 -389.01046 -9.4247769e-05 -0.00011622456 -0.00019191742 2.5398675e-05 -389.01046 0 1272080 -389.01046 -389.01046 -3.9010513e-07 -5.4611503e-07 -1.6217813e-06 9.9758097e-07 -389.01046 0 Loop time of 0.629958 on 1 procs for 581 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003305578 -389.010455461 -389.010455461 Force two-norm initial, final = 0.931756 1.55007e-08 Force max component initial, final = 0.877866 2.85932e-09 Final line search alpha, max atom move = 1 2.85932e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53229 | 0.53229 | 0.53229 | 0.0 | 84.50 Neigh | 0.036154 | 0.036154 | 0.036154 | 0.0 | 5.74 Comm | 0.015966 | 0.015966 | 0.015966 | 0.0 | 2.53 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.10 Other | | 0.04481 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272080 -388.90307 -388.90307 364.17045 212.90131 88.489298 791.12075 -388.90307 0 1272100 -388.91016 -388.91016 -304.40191 -297.21158 -263.79675 -352.1974 -388.91016 0 1272200 -388.91161 -388.91161 1.690271 0.87502175 2.2537656 1.9420257 -388.91161 0 1272300 -388.91163 -388.91163 -4.8177646 -4.1758922 -5.0011918 -5.2762098 -388.91163 0 1272400 -388.91163 -388.91163 -0.80016019 -0.8067909 -0.63963821 -0.95405145 -388.91163 0 1272500 -388.91163 -388.91163 0.49036593 0.42676811 0.72575962 0.31857006 -388.91163 0 1272600 -388.91163 -388.91163 0.0025597615 0.0023437002 0.002990688 0.0023448964 -388.91163 0 1272606 -388.91163 -388.91163 0.0020454941 0.001834452 0.0025131682 0.001788862 -388.91163 0 Loop time of 0.656398 on 1 procs for 526 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 = -388.903073253 -388.911630947 -388.911630947 Force two-norm initial, final = 1.0228 5.72056e-06 Force max component initial, final = 0.940954 2.99179e-06 Final line search alpha, max atom move = 1 2.99179e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45858 | 0.45858 | 0.45858 | 0.0 | 69.86 Neigh | 0.11038 | 0.11038 | 0.11038 | 0.0 | 16.82 Comm | 0.01427 | 0.01427 | 0.01427 | 0.0 | 2.17 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.08 Other | | 0.07251 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272606 -388.9592 -388.9592 -221.598 -73.095997 -164.69636 -427.00164 -388.9592 0 1272700 -388.96202 -388.96202 -4.9560738 -1.4356486 15.295872 -28.728445 -388.96202 0 1272800 -388.96207 -388.96207 -0.37880821 0.13797189 -0.39597784 -0.87841869 -388.96207 0 1272900 -388.96207 -388.96207 -0.019336154 0.0048366832 0.061980515 -0.12482566 -388.96207 0 1273000 -388.96207 -388.96207 -0.032927852 -0.026255756 -0.034512159 -0.038015641 -388.96207 0 1273061 -388.96207 -388.96207 0.0091018285 0.011951039 0.0042692067 0.01108524 -388.96207 0 Loop time of 0.404289 on 1 procs for 455 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.95920093 -388.962069317 -388.962069317 Force two-norm initial, final = 0.569577 2.02678e-05 Force max component initial, final = 0.508259 1.42168e-05 Final line search alpha, max atom move = 1 1.42168e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32314 | 0.32314 | 0.32314 | 0.0 | 79.93 Neigh | 0.023999 | 0.023999 | 0.023999 | 0.0 | 5.94 Comm | 0.011509 | 0.011509 | 0.011509 | 0.0 | 2.85 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.11 Other | | 0.04512 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273061 -388.87233 -388.87233 418.83829 321.24757 154.1975 781.06979 -388.87233 0 1273100 -388.87979 -388.87979 -37.781407 -112.4448 65.93525 -66.834673 -388.87979 0 1273200 -388.88083 -388.88083 -5.3156722 5.6521183 -8.3727441 -13.226391 -388.88083 0 1273300 -388.8809 -388.8809 -0.98217115 -1.0848485 -1.0343069 -0.82735807 -388.8809 0 1273400 -388.88091 -388.88091 -0.06192375 0.086491554 0.011137906 -0.28340071 -388.88091 0 1273500 -388.88091 -388.88091 0.062499792 0.065720995 0.1215589 0.00021947938 -388.88091 0 1273600 -388.88091 -388.88091 0.050067052 0.053717739 0.072190501 0.024292916 -388.88091 0 1273700 -388.88091 -388.88091 0.094765342 0.085933838 0.085530383 0.11283181 -388.88091 0 1273800 -388.88091 -388.88091 -0.0801454 0.033605261 -0.19948771 -0.07455375 -388.88091 0 1273900 -388.88091 -388.88091 -0.0036490884 -0.0056208753 -0.0042438753 -0.0010825147 -388.88091 0 1274000 -388.88091 -388.88091 -0.00087548217 -0.00046619528 -0.00026607817 -0.0018941731 -388.88091 0 1274100 -388.88091 -388.88091 -7.0694654e-06 -9.7288727e-06 -4.7225777e-06 -6.7569458e-06 -388.88091 0 1274200 -388.88091 -388.88091 6.8253607e-07 5.9854293e-07 1.1204447e-06 3.2862057e-07 -388.88091 0 1274300 -388.88091 -388.88091 6.3207234e-09 4.9262578e-08 3.069489e-08 -6.0995297e-08 -388.88091 0 1274355 -388.88091 -388.88091 2.5427214e-09 5.0004431e-09 9.5237545e-10 1.6753456e-09 -388.88091 0 Loop time of 1.91933 on 1 procs for 1294 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872333059 -388.880908564 -388.880908564 Force two-norm initial, final = 1.05756 1.00415e-11 Force max component initial, final = 0.929251 5.95379e-12 Final line search alpha, max atom move = 1 5.95379e-12 Iterations, force evaluations = 1294 2587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5024 | 1.5024 | 1.5024 | 0.0 | 78.28 Neigh | 0.105 | 0.105 | 0.105 | 0.0 | 5.47 Comm | 0.092475 | 0.092475 | 0.092475 | 0.0 | 4.82 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.07 Other | | 0.2179 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274355 -388.8127 -388.8127 287.76298 129.57434 102.93507 630.77953 -388.8127 0 1274400 -388.81821 -388.81821 -72.336701 -195.55315 -25.012495 3.5555402 -388.81821 0 1274500 -388.81856 -388.81856 3.9614077 11.467522 -10.084272 10.500973 -388.81856 0 1274600 -388.81857 -388.81857 0.26445422 0.72552524 0.019835171 0.048002257 -388.81857 0 1274700 -388.81857 -388.81857 0.27472903 0.62461386 -0.12293622 0.32250945 -388.81857 0 1274800 -388.81857 -388.81857 -0.12081605 -0.077618595 -0.20913215 -0.075697402 -388.81857 0 1274900 -388.81857 -388.81857 -0.042671323 -0.058325728 -0.047266951 -0.022421291 -388.81857 0 1275000 -388.81857 -388.81857 -0.032106218 -0.11016476 0.0022120102 0.011634099 -388.81857 0 1275100 -388.81857 -388.81857 0.0023499494 0.00079308627 -0.0018733184 0.0081300804 -388.81857 0 1275200 -388.81857 -388.81857 0.003347461 0.003099377 0.004365943 0.002577063 -388.81857 0 1275300 -388.81857 -388.81857 0.00030299988 0.00032899442 0.00028914657 0.00029085865 -388.81857 0 1275400 -388.81857 -388.81857 1.3192941e-06 5.4290395e-07 7.3197512e-07 2.6830032e-06 -388.81857 0 1275440 -388.81857 -388.81857 -5.3866927e-08 -1.7114419e-07 2.0628498e-07 -1.9674157e-07 -388.81857 0 Loop time of 0.918404 on 1 procs for 1085 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.812704445 -388.818569418 -388.818569418 Force two-norm initial, final = 0.80374 5.33394e-10 Force max component initial, final = 0.751098 2.45817e-10 Final line search alpha, max atom move = 1 2.45817e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75551 | 0.75551 | 0.75551 | 0.0 | 82.26 Neigh | 0.050736 | 0.050736 | 0.050736 | 0.0 | 5.52 Comm | 0.026161 | 0.026161 | 0.026161 | 0.0 | 2.85 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.11 Other | | 0.08481 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 140 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275440 -388.76534 -388.76534 186.9968 127.89429 65.377384 367.71873 -388.76534 0 1275500 -388.76797 -388.76797 18.946258 31.658492 -0.1974851 25.377769 -388.76797 0 1275600 -388.76806 -388.76806 -2.202982 3.0688498 -1.8248755 -7.8529202 -388.76806 0 1275700 -388.76807 -388.76807 2.2750045 0.039522058 4.4155192 2.3699722 -388.76807 0 1275800 -388.76807 -388.76807 -0.0212863 -0.020928946 -0.027664646 -0.015265308 -388.76807 0 1275900 -388.76807 -388.76807 0.033099788 0.037849903 0.030648945 0.030800516 -388.76807 0 1276000 -388.76807 -388.76807 1.5460653e-05 1.3905056e-05 2.3319939e-05 9.1569644e-06 -388.76807 0 1276098 -388.76807 -388.76807 1.1777685e-06 3.8531276e-06 -5.3584097e-06 5.0385878e-06 -388.76807 0 Loop time of 0.579457 on 1 procs for 658 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.765342636 -388.76806905 -388.76806905 Force two-norm initial, final = 0.495134 9.91369e-09 Force max component initial, final = 0.43813 6.38764e-09 Final line search alpha, max atom move = 1 6.38764e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45879 | 0.45879 | 0.45879 | 0.0 | 79.18 Neigh | 0.041312 | 0.041312 | 0.041312 | 0.0 | 7.13 Comm | 0.016447 | 0.016447 | 0.016447 | 0.0 | 2.84 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.10 Other | | 0.06222 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276098 -388.72869 -388.72869 203.83715 230.96057 66.404945 314.14595 -388.72869 0 1276100 -388.72878 -388.72878 -15.239717 -23.810267 49.50631 -71.415196 -388.72878 0 1276200 -388.73107 -388.73107 -1.2943498 -5.6462148 1.9438829 -0.18071763 -388.73107 0 1276300 -388.73109 -388.73109 -0.12257695 0.057807033 0.065996844 -0.49153471 -388.73109 0 1276400 -388.73109 -388.73109 -0.73162819 -0.72921713 -0.86878854 -0.59687889 -388.73109 0 1276500 -388.73109 -388.73109 0.034295404 -0.14480434 -0.016814123 0.26450468 -388.73109 0 1276600 -388.73109 -388.73109 0.0082155072 0.033104016 0.0061593066 -0.014616801 -388.73109 0 1276700 -388.73109 -388.73109 -7.7478997e-05 0.0005978163 -0.0018774795 0.0010472262 -388.73109 0 1276732 -388.73109 -388.73109 0.00025373257 0.00045583908 0.00033927346 -3.3914835e-05 -388.73109 0 Loop time of 0.636765 on 1 procs for 634 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.72868894 -388.731088017 -388.731088017 Force two-norm initial, final = 0.489698 8.26926e-07 Force max component initial, final = 0.374448 5.43483e-07 Final line search alpha, max atom move = 1 5.43483e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51444 | 0.51444 | 0.51444 | 0.0 | 80.79 Neigh | 0.034369 | 0.034369 | 0.034369 | 0.0 | 5.40 Comm | 0.027373 | 0.027373 | 0.027373 | 0.0 | 4.30 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.09 Other | | 0.05985 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276732 -388.70904 -388.70904 202.35804 332.38348 54.102585 220.58806 -388.70904 0 1276800 -388.71061 -388.71061 15.698941 21.266902 24.667179 1.1627435 -388.71061 0 1276900 -388.71068 -388.71068 -3.8030099 -3.1295772 -11.652146 3.3726939 -388.71068 0 1277000 -388.71068 -388.71068 0.94211164 -0.20229659 1.0937296 1.9349019 -388.71068 0 1277100 -388.71068 -388.71068 -0.015986394 0.012241966 -0.018463113 -0.041738036 -388.71068 0 1277197 -388.71068 -388.71068 -0.0046264636 -0.0030850699 -0.0052600808 -0.0055342401 -388.71068 0 Loop time of 0.358451 on 1 procs for 465 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.709036082 -388.710679225 -388.710679225 Force two-norm initial, final = 0.489437 1.56444e-05 Force max component initial, final = 0.396371 6.60063e-06 Final line search alpha, max atom move = 1 6.60063e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29192 | 0.29192 | 0.29192 | 0.0 | 81.44 Neigh | 0.018024 | 0.018024 | 0.018024 | 0.0 | 5.03 Comm | 0.01182 | 0.01182 | 0.01182 | 0.0 | 3.30 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.13 Other | | 0.03614 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277197 -388.70342 -388.70342 23.294362 40.9058 12.646159 16.331126 -388.70342 0 1277200 -388.70343 -388.70343 79.140476 86.058111 78.256713 73.106603 -388.70343 0 1277300 -388.70349 -388.70349 1.3069951 1.5731504 0.48505174 1.8627832 -388.70349 0 1277400 -388.70349 -388.70349 0.50158972 0.42712319 0.34146479 0.73618116 -388.70349 0 1277500 -388.70349 -388.70349 0.52169741 0.89126237 0.27979941 0.39403045 -388.70349 0 1277600 -388.70349 -388.70349 0.31993302 0.37818836 0.28040178 0.30120892 -388.70349 0 1277700 -388.70349 -388.70349 0.0799776 0.081329712 0.083439527 0.075163562 -388.70349 0 1277800 -388.70349 -388.70349 0.033867059 0.066095831 -0.016881112 0.052386459 -388.70349 0 1277900 -388.70349 -388.70349 -0.0021227274 0.0079548602 -0.0085558162 -0.0057672262 -388.70349 0 1277931 -388.70349 -388.70349 0.00012190771 0.0089114381 -0.0016815788 -0.0068641361 -388.70349 0 Loop time of 0.552078 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.703417777 -388.703491598 -388.703491598 Force two-norm initial, final = 0.0593222 1.37864e-05 Force max component initial, final = 0.0488053 1.06329e-05 Final line search alpha, max atom move = 1 1.06329e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47425 | 0.47425 | 0.47425 | 0.0 | 85.90 Neigh | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.15 Comm | 0.017306 | 0.017306 | 0.017306 | 0.0 | 3.13 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.14 Other | | 0.05877 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 1277931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277931 -388.70469 -388.70469 -41.242446 -11.823597 -37.125596 -74.778146 -388.70469 0 1278000 -388.70478 -388.70478 1.4276102 1.6333392 1.3809547 1.2685368 -388.70478 0 1278100 -388.70478 -388.70478 -0.52310019 -0.84743993 -0.48080488 -0.24105574 -388.70478 0 1278200 -388.70479 -388.70479 -0.13439529 -0.14014319 -0.14525602 -0.11778665 -388.70479 0 1278300 -388.70479 -388.70479 -0.001062807 0.058978664 0.041954309 -0.10412139 -388.70479 0 1278400 -388.70479 -388.70479 0.020905675 0.018949355 0.035732665 0.0080350064 -388.70479 0 1278466 -388.70479 -388.70479 0.00037719404 -0.00012612256 0.0013562986 -9.8593959e-05 -388.70479 0 Loop time of 0.778026 on 1 procs for 535 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.704685079 -388.704785257 -388.704785257 Force two-norm initial, final = 0.101629 4.83718e-06 Force max component initial, final = 0.0892265 1.61814e-06 Final line search alpha, max atom move = 1 1.61814e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70049 | 0.70049 | 0.70049 | 0.0 | 90.03 Neigh | 0.009047 | 0.009047 | 0.009047 | 0.0 | 1.16 Comm | 0.013445 | 0.013445 | 0.013445 | 0.0 | 1.73 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.07 Other | | 0.05438 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278466 -388.71604 -388.71604 -194.36982 -259.71196 -84.475915 -238.92159 -388.71604 0 1278500 -388.71722 -388.71722 -76.36425 -75.027723 -74.253289 -79.811737 -388.71722 0 1278600 -388.71753 -388.71753 1.5475254 1.5808417 1.9161971 1.1455376 -388.71753 0 1278700 -388.71753 -388.71753 -0.10175916 0.054881395 -0.26089801 -0.099260854 -388.71753 0 1278800 -388.71753 -388.71753 0.011005254 -0.09314732 0.025318372 0.10084471 -388.71753 0 1278900 -388.71753 -388.71753 0.00056524019 0.00047786932 0.00058465907 0.00063319219 -388.71753 0 1279000 -388.71753 -388.71753 4.7454615e-06 4.6230726e-06 5.3557629e-06 4.2575489e-06 -388.71753 0 1279100 -388.71753 -388.71753 1.7585702e-07 3.2001257e-07 1.8531709e-08 1.890268e-07 -388.71753 0 1279178 -388.71753 -388.71753 5.3240877e-10 -2.7519784e-10 -5.2904646e-11 1.9253288e-09 -388.71753 0 Loop time of 1.12695 on 1 procs for 712 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.716039617 -388.717531486 -388.717531486 Force two-norm initial, final = 0.439222 6.79519e-12 Force max component initial, final = 0.309853 2.2969e-12 Final line search alpha, max atom move = 1 2.2969e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93843 | 0.93843 | 0.93843 | 0.0 | 83.27 Neigh | 0.069389 | 0.069389 | 0.069389 | 0.0 | 6.16 Comm | 0.046682 | 0.046682 | 0.046682 | 0.0 | 4.14 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.07 Other | | 0.07157 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279178 -388.74574 -388.74574 -242.76101 -286.24874 -101.49903 -340.53525 -388.74574 0 1279200 -388.74784 -388.74784 23.937997 0.69968435 57.998083 13.116223 -388.74784 0 1279300 -388.74836 -388.74836 3.6488766 12.449137 -0.042542677 -1.459965 -388.74836 0 1279400 -388.74837 -388.74837 0.29976542 0.33334943 0.32555355 0.24039328 -388.74837 0 1279500 -388.74838 -388.74838 0.11098235 0.12195271 0.15409926 0.056895062 -388.74838 0 1279558 -388.74838 -388.74838 -0.10428393 -0.14513555 -0.092566921 -0.075149334 -388.74838 0 Loop time of 0.607474 on 1 procs for 380 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.745744841 -388.748375685 -388.748375685 Force two-norm initial, final = 0.557145 0.000228233 Force max component initial, final = 0.406086 0.00017302 Final line search alpha, max atom move = 1 0.00017302 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48165 | 0.48165 | 0.48165 | 0.0 | 79.29 Neigh | 0.058434 | 0.058434 | 0.058434 | 0.0 | 9.62 Comm | 0.026218 | 0.026218 | 0.026218 | 0.0 | 4.32 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.06 Other | | 0.04071 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279558 -388.79212 -388.79212 -207.11404 -158.62692 -93.204556 -369.51064 -388.79212 0 1279600 -388.79468 -388.79468 -39.721303 -2.9561235 -75.690536 -40.517249 -388.79468 0 1279700 -388.79488 -388.79488 2.5850445 0.19098395 5.3617696 2.2023798 -388.79488 0 1279800 -388.79488 -388.79488 -0.61434119 -0.36639842 -0.72574581 -0.75087934 -388.79488 0 1279900 -388.79488 -388.79488 -0.01442821 -0.048702067 -0.027626641 0.033044077 -388.79488 0 1280000 -388.79488 -388.79488 -0.03167653 0.04539258 0.12056783 -0.26099 -388.79488 0 1280100 -388.79488 -388.79488 0.00051864423 0.039881175 -0.027259775 -0.011065467 -388.79488 0 1280111 -388.79488 -388.79488 0.00012551786 -0.00010666685 -4.1943526e-05 0.00052516394 -388.79488 0 Loop time of 0.777098 on 1 procs for 553 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.792124979 -388.794883608 -388.794883608 Force two-norm initial, final = 0.511954 3.84021e-06 Force max component initial, final = 0.44041 8.69444e-07 Final line search alpha, max atom move = 1 8.69444e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65142 | 0.65142 | 0.65142 | 0.0 | 83.83 Neigh | 0.043598 | 0.043598 | 0.043598 | 0.0 | 5.61 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 1.64 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.07 Other | | 0.06866 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280111 -388.85008 -388.85008 -199.78432 -109.34896 -84.208154 -405.79584 -388.85008 0 1280200 -388.85323 -388.85323 0.62595498 -4.0569536 5.022774 0.91204456 -388.85323 0 1280300 -388.85325 -388.85325 0.00056775404 0.16133313 -0.095687753 -0.063942117 -388.85325 0 1280400 -388.85325 -388.85325 -0.34330837 -0.74792259 -0.013851503 -0.26815101 -388.85325 0 1280500 -388.85325 -388.85325 0.021285468 -0.032059747 0.042852827 0.053063325 -388.85325 0 1280600 -388.85325 -388.85325 0.02664978 -0.0019564948 0.041245865 0.040659969 -388.85325 0 1280679 -388.85325 -388.85325 0.0086721662 0.01041153 0.0093189003 0.0062860686 -388.85325 0 Loop time of 0.806654 on 1 procs for 568 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.850083976 -388.853248713 -388.853248713 Force two-norm initial, final = 0.536135 1.83385e-05 Force max component initial, final = 0.483457 1.23994e-05 Final line search alpha, max atom move = 1 1.23994e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65714 | 0.65714 | 0.65714 | 0.0 | 81.46 Neigh | 0.055825 | 0.055825 | 0.055825 | 0.0 | 6.92 Comm | 0.025429 | 0.025429 | 0.025429 | 0.0 | 3.15 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.06 Other | | 0.06768 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 86 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280679 -388.91839 -388.91839 -257.03286 -188.93735 -98.04622 -484.115 -388.91839 0 1280700 -388.92222 -388.92222 -38.696796 -79.980844 63.679383 -99.788926 -388.92222 0 1280800 -388.92279 -388.92279 -1.6306698 -1.9675089 -1.7932263 -1.1312741 -388.92279 0 1280900 -388.9228 -388.9228 -0.62558721 -0.21163051 -0.3220529 -1.3430782 -388.9228 0 1281000 -388.9228 -388.9228 -1.2814823 -0.82483309 -1.0097364 -2.0098775 -388.9228 0 1281100 -388.92281 -388.92281 -0.133003 -0.27653531 -0.14790029 0.02542661 -388.92281 0 1281200 -388.92281 -388.92281 -0.079236975 -0.31341394 0.12244987 -0.046746855 -388.92281 0 1281244 -388.92281 -388.92281 -0.026183843 0.035659466 -0.022509097 -0.091701898 -388.92281 0 Loop time of 0.841624 on 1 procs for 565 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.918386042 -388.92280514 -388.92280514 Force two-norm initial, final = 0.660513 0.000139293 Force max component initial, final = 0.576543 0.000109205 Final line search alpha, max atom move = 1 0.000109205 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64732 | 0.64732 | 0.64732 | 0.0 | 76.91 Neigh | 0.084371 | 0.084371 | 0.084371 | 0.0 | 10.02 Comm | 0.029827 | 0.029827 | 0.029827 | 0.0 | 3.54 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.06 Other | | 0.07946 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281244 -389.00189 -389.00189 -302.16822 -259.72525 -104.45213 -542.32727 -389.00189 0 1281300 -389.007 -389.007 -10.828211 -24.151069 4.5590963 -12.89266 -389.007 0 1281400 -389.00715 -389.00715 1.0541759 0.61570431 1.0134913 1.5333322 -389.00715 0 1281500 -389.00715 -389.00715 0.38158294 0.76067529 0.528505 -0.14443147 -389.00715 0 1281600 -389.00715 -389.00715 0.45195818 0.46178561 0.46995446 0.42413449 -389.00715 0 1281700 -389.00715 -389.00715 -0.094218867 0.15221364 0.036323847 -0.47119408 -389.00715 0 1281800 -389.00715 -389.00715 0.02891737 0.14431035 0.085522764 -0.143081 -389.00715 0 1281900 -389.00715 -389.00715 0.032883075 -0.039262725 0.033498627 0.10441332 -389.00715 0 1282000 -389.00715 -389.00715 -0.014468395 -0.0048646727 -0.050588441 0.012047928 -389.00715 0 1282100 -389.00715 -389.00715 -0.080912378 -0.070907425 -0.084893635 -0.086936074 -389.00715 0 1282200 -389.00715 -389.00715 -0.0022940118 -0.0020512766 -0.0028622569 -0.001968502 -389.00715 0 1282220 -389.00715 -389.00715 -0.0045782549 -0.021375357 -0.004284946 0.011925538 -389.00715 0 Loop time of 1.14843 on 1 procs for 976 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001887643 -389.0071525 -389.0071525 Force two-norm initial, final = 0.761865 3.35698e-05 Force max component initial, final = 0.645557 2.54348e-05 Final line search alpha, max atom move = 1 2.54348e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 87.42 Neigh | 0.030902 | 0.030902 | 0.030902 | 0.0 | 2.69 Comm | 0.021101 | 0.021101 | 0.021101 | 0.0 | 1.84 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.07 Other | | 0.09146 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282220 -389.09754 -389.09754 -353.99655 -195.9979 -60.035396 -805.95636 -389.09754 0 1282300 -389.10596 -389.10596 -6.3225992 -0.41137956 -10.454486 -8.1019316 -389.10596 0 1282400 -389.10612 -389.10612 -2.6441762 -1.5207333 -3.1095431 -3.3022523 -389.10612 0 1282500 -389.10612 -389.10612 -1.4889154 -2.7447894 0.7582238 -2.4801807 -389.10612 0 1282600 -389.10612 -389.10612 0.14303524 0.14648677 0.62300992 -0.34039097 -389.10612 0 1282700 -389.10612 -389.10612 0.00098173388 -0.00048445165 0.00091305711 0.0025165962 -389.10612 0 1282800 -389.10612 -389.10612 0.0021301927 0.002793338 0.001897399 0.0016998411 -389.10612 0 1282821 -389.10612 -389.10612 -0.0002604682 -0.00024460502 -0.00030324603 -0.00023355357 -389.10612 0 Loop time of 0.616746 on 1 procs for 601 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097543969 -389.106122232 -389.106122232 Force two-norm initial, final = 1.02133 6.61128e-07 Force max component initial, final = 0.958862 3.60447e-07 Final line search alpha, max atom move = 1 3.60447e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48018 | 0.48018 | 0.48018 | 0.0 | 77.86 Neigh | 0.024502 | 0.024502 | 0.024502 | 0.0 | 3.97 Comm | 0.030271 | 0.030271 | 0.030271 | 0.0 | 4.91 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.09 Other | | 0.08114 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282821 -389.20554 -389.20554 -269.24395 -69.834846 -21.178872 -716.71814 -389.20554 0 1282900 -389.21222 -389.21222 25.442497 12.554593 34.988496 28.784402 -389.21222 0 1283000 -389.21237 -389.21237 -0.76521307 -1.4096735 0.080839048 -0.96680473 -389.21237 0 1283100 -389.21237 -389.21237 0.5369236 0.77612975 0.040813854 0.7938272 -389.21237 0 1283200 -389.21237 -389.21237 0.038928992 -0.043703161 0.048231962 0.11225817 -389.21237 0 1283300 -389.21237 -389.21237 0.0014381546 -0.011392754 0.0064188772 0.0092883411 -389.21237 0 1283400 -389.21237 -389.21237 -2.622001e-06 1.4228834e-05 -2.1355155e-05 -7.396818e-07 -389.21237 0 1283500 -389.21237 -389.21237 7.0544223e-07 -3.5409431e-07 1.8408013e-06 6.2961969e-07 -389.21237 0 1283600 -389.21237 -389.21237 3.2227236e-09 4.6957862e-08 -2.117289e-07 1.7443921e-07 -389.21237 0 1283671 -389.21237 -389.21237 -6.7256846e-09 8.1016608e-09 -6.0343682e-10 -2.7675278e-08 -389.21237 0 Loop time of 0.858216 on 1 procs for 850 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.205536236 -389.212372984 -389.212372984 Force two-norm initial, final = 0.893616 3.81271e-11 Force max component initial, final = 0.852106 3.29125e-11 Final line search alpha, max atom move = 1 3.29125e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67869 | 0.67869 | 0.67869 | 0.0 | 79.08 Neigh | 0.039197 | 0.039197 | 0.039197 | 0.0 | 4.57 Comm | 0.036371 | 0.036371 | 0.036371 | 0.0 | 4.24 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.09 Other | | 0.1031 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283671 -389.30817 -389.30817 -266.31636 -105.5401 -63.238538 -630.17045 -389.30817 0 1283700 -389.31347 -389.31347 21.541279 15.152483 12.025025 37.446328 -389.31347 0 1283800 -389.31376 -389.31376 -5.3626426 -3.7657633 -6.3229627 -5.9992018 -389.31376 0 1283900 -389.31379 -389.31379 0.40097712 0.17877409 0.60386849 0.42028879 -389.31379 0 1284000 -389.31379 -389.31379 0.29836265 0.21656234 0.38226638 0.29625922 -389.31379 0 1284100 -389.31379 -389.31379 -0.23158788 -0.21459531 -0.25953823 -0.2206301 -389.31379 0 1284200 -389.31379 -389.31379 -0.004585969 -0.0082171861 0.0017365126 -0.0072772336 -389.31379 0 1284300 -389.31379 -389.31379 3.7417084e-05 4.3285864e-05 3.8218917e-05 3.0746471e-05 -389.31379 0 1284400 -389.31379 -389.31379 4.9630249e-05 4.7563235e-05 3.0636373e-05 7.0691138e-05 -389.31379 0 1284500 -389.31379 -389.31379 7.4869892e-08 5.084114e-08 4.9097741e-08 1.246708e-07 -389.31379 0 1284516 -389.31379 -389.31379 7.4063851e-10 6.2316557e-09 2.8607998e-09 -6.87054e-09 -389.31379 0 Loop time of 0.843559 on 1 procs for 845 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30817459 -389.313787466 -389.313787466 Force two-norm initial, final = 0.804022 1.60523e-11 Force max component initial, final = 0.748862 8.1663e-12 Final line search alpha, max atom move = 1 8.1663e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71641 | 0.71641 | 0.71641 | 0.0 | 84.93 Neigh | 0.03596 | 0.03596 | 0.03596 | 0.0 | 4.26 Comm | 0.020278 | 0.020278 | 0.020278 | 0.0 | 2.40 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.09 Other | | 0.06996 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 108 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284516 -389.39311 -389.39311 -231.12588 -130.6003 -87.281714 -475.49563 -389.39311 0 1284600 -389.39698 -389.39698 1.0741626 0.52297204 0.11201856 2.5874973 -389.39698 0 1284700 -389.39701 -389.39701 0.18855541 0.020322787 0.14983113 0.39551233 -389.39701 0 1284800 -389.39701 -389.39701 0.052586602 0.04312083 0.1036803 0.010958678 -389.39701 0 1284900 -389.39701 -389.39701 0.015771601 -0.039399515 0.10056173 -0.013847417 -389.39701 0 1285000 -389.39701 -389.39701 -0.00014780951 0.00011220904 -0.00051205155 -4.3586032e-05 -389.39701 0 1285100 -389.39701 -389.39701 -0.00014598857 -0.00010856796 -0.00025802369 -7.1374068e-05 -389.39701 0 1285200 -389.39701 -389.39701 -3.3779609e-06 -4.673612e-06 -2.7160234e-06 -2.7442473e-06 -389.39701 0 1285300 -389.39701 -389.39701 -1.8458583e-08 -4.8533223e-08 5.0327479e-10 -7.3458008e-09 -389.39701 0 1285400 -389.39701 -389.39701 1.2480668e-09 -7.0091059e-10 2.4852187e-09 1.9598922e-09 -389.39701 0 1285413 -389.39701 -389.39701 -1.1771638e-08 -7.6950787e-09 -1.6293384e-08 -1.1326452e-08 -389.39701 0 Loop time of 0.875498 on 1 procs for 897 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 = -389.393112269 -389.397010386 -389.397010386 Force two-norm initial, final = 0.63383 2.54182e-11 Force max component initial, final = 0.564849 1.93487e-11 Final line search alpha, max atom move = 1 1.93487e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74034 | 0.74034 | 0.74034 | 0.0 | 84.56 Neigh | 0.03693 | 0.03693 | 0.03693 | 0.0 | 4.22 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 2.41 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.09 Other | | 0.07619 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 110 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285413 -389.45213 -389.45213 -124.9369 -51.698304 -51.792674 -271.31972 -389.45213 0 1285500 -389.45394 -389.45394 3.223076 -4.8954003 7.6913478 6.8732805 -389.45394 0 1285600 -389.45396 -389.45396 -0.0682824 0.20361835 -0.16984517 -0.23862037 -389.45396 0 1285700 -389.45396 -389.45396 0.029724564 0.043416971 0.029050667 0.016706053 -389.45396 0 1285787 -389.45396 -389.45396 -0.00080063118 0.00016829731 -0.00092132157 -0.0016488693 -389.45396 0 Loop time of 0.277209 on 1 procs for 374 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 = -389.452126169 -389.453955599 -389.453955599 Force two-norm initial, final = 0.366933 2.81237e-06 Force max component initial, final = 0.322204 1.95827e-06 Final line search alpha, max atom move = 1 1.95827e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21775 | 0.21775 | 0.21775 | 0.0 | 78.55 Neigh | 0.02514 | 0.02514 | 0.02514 | 0.0 | 9.07 Comm | 0.0093851 | 0.0093851 | 0.0093851 | 0.0 | 3.39 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.12 Other | | 0.02456 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285787 -389.47883 -389.47883 -24.498019 47.842965 -29.474318 -91.862704 -389.47883 0 1285800 -389.47911 -389.47911 2.3736059 8.5771182 11.152615 -12.608916 -389.47911 0 1285900 -389.47914 -389.47914 -0.99152895 -0.57940721 -1.284455 -1.1107247 -389.47914 0 1286000 -389.47914 -389.47914 -0.54422532 -0.55847724 -0.41977093 -0.6544278 -389.47914 0 1286100 -389.47914 -389.47914 -0.75556011 -0.77768228 -0.76293645 -0.72606159 -389.47914 0 1286200 -389.47914 -389.47914 -0.0093268901 0.0046474551 -0.019135401 -0.013492724 -389.47914 0 1286300 -389.47914 -389.47914 0.00025245888 -0.00053450563 0.00036539859 0.00092648367 -389.47914 0 1286400 -389.47914 -389.47914 -0.00020731558 -0.00015874548 -0.0002442807 -0.00021892057 -389.47914 0 1286500 -389.47914 -389.47914 -3.1639742e-06 -3.6977236e-06 -3.8827804e-06 -1.9114185e-06 -389.47914 0 1286600 -389.47914 -389.47914 8.416718e-08 -1.0929519e-07 2.4930989e-07 1.1248684e-07 -389.47914 0 1286665 -389.47914 -389.47914 -2.8334504e-09 -2.9248295e-09 -4.1009406e-09 -1.4745813e-09 -389.47914 0 Loop time of 1.15329 on 1 procs for 878 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478834216 -389.479139563 -389.479139563 Force two-norm initial, final = 0.143478 1.2698e-11 Force max component initial, final = 0.10907 4.86925e-12 Final line search alpha, max atom move = 1 4.86925e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98588 | 0.98588 | 0.98588 | 0.0 | 85.48 Neigh | 0.016301 | 0.016301 | 0.016301 | 0.0 | 1.41 Comm | 0.050025 | 0.050025 | 0.050025 | 0.0 | 4.34 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1001 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286665 -389.47085 -389.47085 -48.569453 23.355891 -122.67539 -46.388862 -389.47085 0 1286700 -389.47099 -389.47099 4.3188734 1.3578547 4.5655714 7.033194 -389.47099 0 1286800 -389.47099 -389.47099 -1.1987398 -1.3878959 -1.1087859 -1.0995375 -389.47099 0 1286900 -389.47099 -389.47099 -0.43470447 -0.70421212 -0.27061049 -0.32929081 -389.47099 0 1287000 -389.47099 -389.47099 -0.40196819 -0.42553961 -0.40264681 -0.37771813 -389.47099 0 1287089 -389.47099 -389.47099 0.025718132 0.0735853 -0.025110955 0.028680051 -389.47099 0 Loop time of 0.548562 on 1 procs for 424 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470848121 -389.470992661 -389.470992661 Force two-norm initial, final = 0.165712 9.9735e-05 Force max component initial, final = 0.145649 8.73535e-05 Final line search alpha, max atom move = 1 8.73535e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47196 | 0.47196 | 0.47196 | 0.0 | 86.04 Neigh | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.11 Comm | 0.008148 | 0.008148 | 0.008148 | 0.0 | 1.49 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.07 Other | | 0.06742 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1287089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287089 -389.43154 -389.43154 69.147899 82.54024 -46.871926 171.77538 -389.43154 0 1287100 -389.43264 -389.43264 -18.577995 -65.668683 11.981006 -2.0463092 -389.43264 0 1287200 -389.43272 -389.43272 0.047926496 1.1032614 -1.0994191 0.13993723 -389.43272 0 1287300 -389.43272 -389.43272 -0.11293319 -0.060089641 -0.14152566 -0.13718427 -389.43272 0 1287400 -389.43272 -389.43272 -0.015017694 -0.026155964 -0.0091175305 -0.0097795889 -389.43272 0 1287500 -389.43272 -389.43272 0.023012909 -0.1372358 0.098567511 0.10770701 -389.43272 0 1287600 -389.43272 -389.43272 -0.004941074 -0.0061862496 -0.0037679947 -0.0048689777 -389.43272 0 1287700 -389.43272 -389.43272 -1.6768434e-06 -3.095672e-05 3.9902053e-05 -1.3975863e-05 -389.43272 0 1287721 -389.43272 -389.43272 5.681087e-07 -2.2300811e-07 3.7206149e-06 -1.7932807e-06 -389.43272 0 Loop time of 0.970054 on 1 procs for 632 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431541577 -389.432721752 -389.432721752 Force two-norm initial, final = 0.271469 2.52855e-08 Force max component initial, final = 0.203931 7.89349e-09 Final line search alpha, max atom move = 1 7.89349e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87022 | 0.87022 | 0.87022 | 0.0 | 89.71 Neigh | 0.02266 | 0.02266 | 0.02266 | 0.0 | 2.34 Comm | 0.027277 | 0.027277 | 0.027277 | 0.0 | 2.81 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.07 Other | | 0.0491 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287721 -389.36782 -389.36782 139.36222 56.857768 18.743367 342.48554 -389.36782 0 1287800 -389.37016 -389.37016 1.5099974 1.4498714 1.3388089 1.7413119 -389.37016 0 1287900 -389.37017 -389.37017 0.077490519 0.056345855 0.038494567 0.13763113 -389.37017 0 1288000 -389.37017 -389.37017 -0.016413553 -0.013026912 -0.058706178 0.022492431 -389.37017 0 1288100 -389.37017 -389.37017 -1.8601065e-05 -0.00010457398 -8.8587093e-05 0.00013735787 -389.37017 0 1288200 -389.37017 -389.37017 -1.4770987e-05 -1.7662038e-05 -4.5668938e-05 1.9018015e-05 -389.37017 0 1288300 -389.37017 -389.37017 -3.1694581e-09 -5.0802587e-09 -1.0197112e-08 5.7689969e-09 -389.37017 0 1288400 -389.37017 -389.37017 -5.2222531e-09 -6.3337372e-09 -3.0557167e-09 -6.2773053e-09 -389.37017 0 1288423 -389.37017 -389.37017 8.7177579e-09 7.6883177e-09 9.5432074e-09 8.9217488e-09 -389.37017 0 Loop time of 0.980622 on 1 procs for 702 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367818863 -389.370171944 -389.370171944 Force two-norm initial, final = 0.454217 2.19013e-11 Force max component initial, final = 0.406639 1.13332e-11 Final line search alpha, max atom move = 1 1.13332e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84593 | 0.84593 | 0.84593 | 0.0 | 86.26 Neigh | 0.061085 | 0.061085 | 0.061085 | 0.0 | 6.23 Comm | 0.018122 | 0.018122 | 0.018122 | 0.0 | 1.85 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.07 Other | | 0.05463 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288423 -389.28798 -389.28798 188.82041 33.604956 67.293211 465.56305 -389.28798 0 1288500 -389.29134 -389.29134 -21.089961 -44.704731 -21.076644 2.5114919 -389.29134 0 1288600 -389.29137 -389.29137 1.1899125 0.52590128 1.3078878 1.7359485 -389.29137 0 1288700 -389.29137 -389.29137 0.14721791 0.2908424 -0.16726143 0.31807277 -389.29137 0 1288800 -389.29137 -389.29137 0.12531204 0.22037675 0.044508877 0.11105049 -389.29137 0 1288900 -389.29137 -389.29137 0.020872759 0.010427011 0.016400991 0.035790274 -389.29137 0 1288986 -389.29137 -389.29137 0.041438625 0.045914676 0.046081185 0.032320013 -389.29137 0 Loop time of 0.457991 on 1 procs for 563 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 = -389.287984839 -389.291367576 -389.291367576 Force two-norm initial, final = 0.601928 0.000116208 Force max component initial, final = 0.55288 5.47381e-05 Final line search alpha, max atom move = 1 5.47381e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37436 | 0.37436 | 0.37436 | 0.0 | 81.74 Neigh | 0.022609 | 0.022609 | 0.022609 | 0.0 | 4.94 Comm | 0.015635 | 0.015635 | 0.015635 | 0.0 | 3.41 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.13 Other | | 0.0447 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288986 -389.20143 -389.20143 227.85351 42.272402 97.684595 543.60352 -389.20143 0 1289000 -389.20497 -389.20497 -192.8239 -215.72095 -156.47517 -206.27558 -389.20497 0 1289100 -389.20551 -389.20551 -0.6959687 0.20657077 0.047349067 -2.3418259 -389.20551 0 1289200 -389.20552 -389.20552 -0.06425715 0.39894307 -0.48603418 -0.10568034 -389.20552 0 1289300 -389.20552 -389.20552 0.047017274 0.01912468 0.071673676 0.050253465 -389.20552 0 1289400 -389.20552 -389.20552 -0.0019433924 -0.0025218041 0.003428294 -0.0067366671 -389.20552 0 1289500 -389.20552 -389.20552 -9.7601897e-05 0.0055037824 -0.0013600152 -0.0044365729 -389.20552 0 1289600 -389.20552 -389.20552 -2.8460826e-05 -2.811656e-05 -3.1149217e-05 -2.6116702e-05 -389.20552 0 1289700 -389.20552 -389.20552 1.4811076e-06 2.6566181e-06 -3.0113658e-07 2.0878413e-06 -389.20552 0 1289730 -389.20552 -389.20552 1.3559488e-07 1.4829382e-06 -8.8949586e-07 -1.8665769e-07 -389.20552 0 Loop time of 1.13347 on 1 procs for 744 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20143157 -389.205515466 -389.205515466 Force two-norm initial, final = 0.698752 2.19674e-09 Force max component initial, final = 0.645731 1.76232e-09 Final line search alpha, max atom move = 1 1.76232e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 88.49 Neigh | 0.031475 | 0.031475 | 0.031475 | 0.0 | 2.78 Comm | 0.018966 | 0.018966 | 0.018966 | 0.0 | 1.67 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.07 Other | | 0.0791 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 87 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289730 -389.11751 -389.11751 244.99514 81.791943 105.21955 547.97393 -389.11751 0 1289800 -389.12143 -389.12143 15.105669 -25.995185 46.32416 24.98803 -389.12143 0 1289900 -389.1215 -389.1215 -0.75710513 -1.2944774 -2.8968601 1.9200221 -389.1215 0 1290000 -389.12151 -389.12151 0.25318655 1.0023827 -0.45649965 0.21367654 -389.12151 0 1290100 -389.12151 -389.12151 0.3935559 0.45166877 0.20823291 0.52076603 -389.12151 0 1290200 -389.12151 -389.12151 0.11234605 0.035199566 0.10814943 0.19368916 -389.12151 0 1290300 -389.12151 -389.12151 -0.0058797116 -0.0083071219 -0.0029254286 -0.0064065843 -389.12151 0 1290400 -389.12151 -389.12151 0.00029079935 0.0003586985 0.00083580805 -0.00032210851 -389.12151 0 1290500 -389.12151 -389.12151 7.9301512e-08 -6.6833539e-06 6.6985501e-05 -6.0064242e-05 -389.12151 0 1290587 -389.12151 -389.12151 -7.7738833e-07 -1.1187927e-06 -6.9615602e-07 -5.1721623e-07 -389.12151 0 Loop time of 1.06491 on 1 procs for 857 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 = -389.117509576 -389.121508354 -389.121508354 Force two-norm initial, final = 0.707198 2.09269e-09 Force max component initial, final = 0.651144 1.32998e-09 Final line search alpha, max atom move = 1 1.32998e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88545 | 0.88545 | 0.88545 | 0.0 | 83.15 Neigh | 0.062471 | 0.062471 | 0.062471 | 0.0 | 5.87 Comm | 0.02311 | 0.02311 | 0.02311 | 0.0 | 2.17 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.08 Other | | 0.09284 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290587 -389.04368 -389.04368 248.19542 131.32833 96.712654 516.54527 -389.04368 0 1290600 -389.04647 -389.04647 5.3878516 14.590052 14.421027 -12.847524 -389.04647 0 1290700 -389.04722 -389.04722 -2.946423 -7.3528751 4.4625095 -5.9489034 -389.04722 0 1290800 -389.04724 -389.04724 1.4403225 1.1886204 1.3362834 1.7960638 -389.04724 0 1290900 -389.04724 -389.04724 -0.19876052 -0.19393597 -0.30090573 -0.10143986 -389.04724 0 1291000 -389.04724 -389.04724 -0.054246083 -0.041909576 -0.055752256 -0.065076417 -389.04724 0 1291100 -389.04724 -389.04724 -0.024312309 -0.020130968 -0.02616346 -0.026642499 -389.04724 0 1291200 -389.04724 -389.04724 -9.3510996e-05 -7.6215033e-05 -7.908394e-05 -0.00012523401 -389.04724 0 1291300 -389.04724 -389.04724 7.882321e-06 1.5996466e-05 2.1318512e-05 -1.3668015e-05 -389.04724 0 1291346 -389.04724 -389.04724 -8.3519037e-07 -3.3421875e-06 1.0250408e-06 -1.8842447e-07 -389.04724 0 Loop time of 0.834817 on 1 procs for 759 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043680951 -389.047235506 -389.047235506 Force two-norm initial, final = 0.674893 4.17752e-09 Force max component initial, final = 0.614034 3.97444e-09 Final line search alpha, max atom move = 1 3.97444e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65966 | 0.65966 | 0.65966 | 0.0 | 79.02 Neigh | 0.054194 | 0.054194 | 0.054194 | 0.0 | 6.49 Comm | 0.035414 | 0.035414 | 0.035414 | 0.0 | 4.24 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.10 Other | | 0.08456 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291346 -388.98493 -388.98493 206.85322 100.0923 69.828563 450.63881 -388.98493 0 1291400 -388.98741 -388.98741 -66.655699 -36.665894 -80.908577 -82.392627 -388.98741 0 1291500 -388.98759 -388.98759 1.7604949 2.0328812 1.5831587 1.6654449 -388.98759 0 1291600 -388.98759 -388.98759 0.9471533 0.80277452 0.40825497 1.6304304 -388.98759 0 1291700 -388.98759 -388.98759 -0.17848633 -0.18335501 -0.88543315 0.53332917 -388.98759 0 1291800 -388.98759 -388.98759 0.089242737 0.087354013 0.089160986 0.091213213 -388.98759 0 1291900 -388.98759 -388.98759 0.035535277 0.023487194 0.042486668 0.040631968 -388.98759 0 1292000 -388.98759 -388.98759 0.030010594 0.0090302266 0.037629124 0.04337243 -388.98759 0 1292100 -388.98759 -388.98759 0.00029680254 0.0018685106 -0.00019574337 -0.00078235966 -388.98759 0 1292200 -388.98759 -388.98759 0.00046417734 4.9663356e-05 0.0006642923 0.00067857636 -388.98759 0 1292300 -388.98759 -388.98759 7.1745183e-08 -1.1900177e-06 4.6016399e-07 9.4508922e-07 -388.98759 0 1292374 -388.98759 -388.98759 1.2867456e-08 -7.5037008e-09 1.2619064e-07 -8.0084566e-08 -388.98759 0 Loop time of 1.0948 on 1 procs for 1028 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984927668 -388.987591983 -388.987591983 Force two-norm initial, final = 0.578971 1.8729e-10 Force max component initial, final = 0.535918 1.50144e-10 Final line search alpha, max atom move = 1 1.50144e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91831 | 0.91831 | 0.91831 | 0.0 | 83.88 Neigh | 0.027048 | 0.027048 | 0.027048 | 0.0 | 2.47 Comm | 0.024611 | 0.024611 | 0.024611 | 0.0 | 2.25 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.09 Other | | 0.1236 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 69 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292374 -388.93841 -388.93841 97.020217 -43.618733 14.765137 319.91425 -388.93841 0 1292400 -388.93962 -388.93962 -0.76242572 19.493052 25.159225 -46.939553 -388.93962 0 1292500 -388.93981 -388.93981 4.5864056 1.1805601 8.8802341 3.6984225 -388.93981 0 1292600 -388.93981 -388.93981 -1.4464402 0.26664555 -2.1173953 -2.4885707 -388.93981 0 1292700 -388.93981 -388.93981 -0.33972258 -0.60946619 -0.11748931 -0.29221224 -388.93981 0 1292800 -388.93981 -388.93981 0.15150207 0.016251947 0.25546084 0.18279344 -388.93981 0 1292900 -388.93981 -388.93981 0.12167148 0.18287888 0.074244469 0.10789109 -388.93981 0 1293000 -388.93981 -388.93981 0.046364399 0.042799782 0.048973313 0.047320101 -388.93981 0 1293100 -388.93981 -388.93981 0.27896124 0.29517361 0.25106942 0.29064069 -388.93981 0 1293200 -388.93981 -388.93981 0.002186796 0.0021638108 0.0021203171 0.0022762602 -388.93981 0 1293300 -388.93981 -388.93981 -4.8675521e-06 -5.079575e-05 0.00015175422 -0.00011556112 -388.93981 0 1293400 -388.93981 -388.93981 -6.2514526e-08 1.6109544e-06 -9.5311934e-07 -8.4537866e-07 -388.93981 0 1293500 -388.93981 -388.93981 -9.8270737e-10 -3.9177679e-10 -1.6819089e-10 -2.3881544e-09 -388.93981 0 1293522 -388.93981 -388.93981 -8.2364333e-09 -9.7659846e-09 -6.9107075e-09 -8.0326079e-09 -388.93981 0 Loop time of 1.76314 on 1 procs for 1148 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.938409327 -388.939814036 -388.939814036 Force two-norm initial, final = 0.400297 1.89575e-11 Force max component initial, final = 0.380601 1.16225e-11 Final line search alpha, max atom move = 1 1.16225e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 82.78 Neigh | 0.091369 | 0.091369 | 0.091369 | 0.0 | 5.18 Comm | 0.040245 | 0.040245 | 0.040245 | 0.0 | 2.28 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.07 Other | | 0.1706 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293522 -388.90473 -388.90473 136.44742 92.632548 12.056141 304.65359 -388.90473 0 1293600 -388.90596 -388.90596 0.30908666 1.434284 0.40595294 -0.91297698 -388.90596 0 1293700 -388.90599 -388.90599 0.78102891 0.7515757 0.98919975 0.60231127 -388.90599 0 1293800 -388.90599 -388.90599 -0.56009864 -0.59745339 -0.60083998 -0.48200256 -388.90599 0 1293900 -388.90599 -388.90599 0.037511712 0.059030536 0.04627348 0.0072311218 -388.90599 0 1294000 -388.90599 -388.90599 2.3698455e-05 1.8067237e-05 4.3356247e-05 9.6718808e-06 -388.90599 0 1294100 -388.90599 -388.90599 2.5050462e-07 7.3528533e-07 1.1016124e-06 -1.0853839e-06 -388.90599 0 1294200 -388.90599 -388.90599 1.3395033e-09 5.6214952e-08 -5.2884746e-08 6.8830381e-10 -388.90599 0 1294300 -388.90599 -388.90599 -8.2486598e-09 -8.8264005e-09 -8.9178246e-09 -7.0017542e-09 -388.90599 0 1294371 -388.90599 -388.90599 1.5154566e-09 3.8947078e-09 -8.9334933e-10 1.5450112e-09 -388.90599 0 Loop time of 0.758912 on 1 procs for 849 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.90472632 -388.905991628 -388.905991628 Force two-norm initial, final = 0.390884 7.46485e-12 Force max component initial, final = 0.362535 4.63587e-12 Final line search alpha, max atom move = 1 4.63587e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65516 | 0.65516 | 0.65516 | 0.0 | 86.33 Neigh | 0.016392 | 0.016392 | 0.016392 | 0.0 | 2.16 Comm | 0.020407 | 0.020407 | 0.020407 | 0.0 | 2.69 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.12 Other | | 0.06591 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294371 -388.88892 -388.88892 205.92304 274.11159 26.526809 317.13072 -388.88892 0 1294400 -388.89007 -388.89007 -11.807999 -18.406066 -9.1517217 -7.8662108 -388.89007 0 1294500 -388.89031 -388.89031 -3.676937 -4.411765 -3.2751122 -3.3439338 -388.89031 0 1294600 -388.89031 -388.89031 -0.68477233 -0.82636099 -0.40262434 -0.82533166 -388.89031 0 1294700 -388.89031 -388.89031 0.47832498 0.55944884 0.50581795 0.36970814 -388.89031 0 1294800 -388.89031 -388.89031 0.097667724 0.096456765 0.14740604 0.049140368 -388.89031 0 1294900 -388.89031 -388.89031 -0.0082667705 -0.0086822723 0.0061044666 -0.022222506 -388.89031 0 1295000 -388.89031 -388.89031 -0.0049276653 -0.008716107 -0.02846762 0.022400731 -388.89031 0 1295067 -388.89031 -388.89031 -0.00065722205 -0.00057653067 -0.0064768615 0.0050817261 -388.89031 0 Loop time of 0.64792 on 1 procs for 696 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.888921487 -388.890312468 -388.890312468 Force two-norm initial, final = 0.50682 1.57269e-05 Force max component initial, final = 0.377507 7.71508e-06 Final line search alpha, max atom move = 1 7.71508e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52969 | 0.52969 | 0.52969 | 0.0 | 81.75 Neigh | 0.043353 | 0.043353 | 0.043353 | 0.0 | 6.69 Comm | 0.0187 | 0.0187 | 0.0187 | 0.0 | 2.89 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.11 Other | | 0.05533 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295067 -388.88848 -388.88848 -19.33098 3.154428 -16.659552 -44.487816 -388.88848 0 1295100 -388.88848 -388.88848 -3.7866503 -4.5244027 -5.5550689 -1.2804793 -388.88848 0 1295200 -388.88849 -388.88849 0.63546357 0.78430143 0.96205279 0.16003649 -388.88849 0 1295300 -388.88849 -388.88849 0.13453196 0.35568492 0.041428903 0.006482055 -388.88849 0 1295400 -388.88849 -388.88849 0.12007942 0.09945164 0.11269257 0.14809406 -388.88849 0 1295500 -388.88849 -388.88849 0.0049317946 0.013222862 0.0049994658 -0.0034269441 -388.88849 0 1295600 -388.88849 -388.88849 -9.8772037e-06 0.0001095767 -7.7997339e-05 -6.1210971e-05 -388.88849 0 1295700 -388.88849 -388.88849 -2.1052306e-06 -4.8369443e-06 -8.4880552e-07 -6.2994199e-07 -388.88849 0 1295800 -388.88849 -388.88849 1.525393e-08 -8.1786777e-08 -1.9706411e-08 1.4725498e-07 -388.88849 0 1295900 -388.88849 -388.88849 -2.1159791e-09 7.5130592e-09 -1.1742231e-08 -2.1187652e-09 -388.88849 0 1295923 -388.88849 -388.88849 5.751504e-10 2.7577661e-09 3.4067305e-10 -1.3729879e-09 -388.88849 0 Loop time of 0.691106 on 1 procs for 856 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.888476127 -388.888486655 -388.888486655 Force two-norm initial, final = 0.0569957 4.32547e-12 Force max component initial, final = 0.0529817 3.28411e-12 Final line search alpha, max atom move = 1 3.28411e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58381 | 0.58381 | 0.58381 | 0.0 | 84.47 Neigh | 0.0049903 | 0.0049903 | 0.0049903 | 0.0 | 0.72 Comm | 0.019873 | 0.019873 | 0.019873 | 0.0 | 2.88 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.12 Other | | 0.0814 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295923 -388.89673 -388.89673 -123.49668 -157.35911 -30.558417 -182.57253 -388.89673 0 1296000 -388.89712 -388.89712 -0.4214265 -0.43020549 -0.1023758 -0.73169822 -388.89712 0 1296100 -388.89713 -388.89713 0.52168578 0.44114199 0.1685726 0.95534277 -388.89713 0 1296200 -388.89713 -388.89713 0.61825775 1.21888 0.18521983 0.4506734 -388.89713 0 1296300 -388.89713 -388.89713 0.25096986 -0.093152902 1.1827308 -0.3366683 -388.89713 0 1296400 -388.89713 -388.89713 0.22247908 0.48091304 0.15820823 0.028315957 -388.89713 0 1296500 -388.89713 -388.89713 0.039791563 0.014721757 0.11186211 -0.0072091823 -388.89713 0 1296600 -388.89713 -388.89713 0.023244874 0.024193208 0.0060160414 0.039525373 -388.89713 0 1296700 -388.89713 -388.89713 -0.00019400539 3.3501352e-05 -0.00028529399 -0.00033022352 -388.89713 0 1296800 -388.89713 -388.89713 -2.4356336e-06 3.2747747e-05 1.8179929e-05 -5.8234577e-05 -388.89713 0 1296827 -388.89713 -388.89713 1.8680493e-06 1.5990161e-06 2.0017335e-06 2.0033984e-06 -388.89713 0 Loop time of 1.13064 on 1 procs for 904 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.896732795 -388.897129505 -388.897129505 Force two-norm initial, final = 0.293915 5.26579e-09 Force max component initial, final = 0.217423 2.38566e-09 Final line search alpha, max atom move = 1 2.38566e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97746 | 0.97746 | 0.97746 | 0.0 | 86.45 Neigh | 0.019752 | 0.019752 | 0.019752 | 0.0 | 1.75 Comm | 0.037269 | 0.037269 | 0.037269 | 0.0 | 3.30 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.08 Other | | 0.09509 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296827 -388.92066 -388.92066 -143.64154 -166.38418 -25.692723 -238.8477 -388.92066 0 1296900 -388.92142 -388.92142 -2.5671822 -2.5292933 -2.1564322 -3.0158212 -388.92142 0 1297000 -388.92143 -388.92143 -1.978569 -2.9672949 -2.0522523 -0.91615985 -388.92143 0 1297100 -388.92143 -388.92143 -0.04026486 0.65950819 -0.81688962 0.036586845 -388.92143 0 1297200 -388.92144 -388.92144 0.13529793 0.15087404 0.13328877 0.12173099 -388.92144 0 1297300 -388.92144 -388.92144 -0.087694572 -0.033764903 -0.13814318 -0.091175633 -388.92144 0 1297400 -388.92144 -388.92144 7.1215752e-05 -0.00091595556 0.00095636183 0.00017324098 -388.92144 0 1297500 -388.92144 -388.92144 1.5215157e-05 1.7395523e-05 1.2808118e-05 1.544183e-05 -388.92144 0 1297600 -388.92144 -388.92144 1.7429982e-09 -1.0782477e-08 2.7338498e-08 -1.1327026e-08 -388.92144 0 1297700 -388.92144 -388.92144 -1.5147246e-09 -7.1234319e-09 7.9809238e-09 -5.4016658e-09 -388.92144 0 1297706 -388.92144 -388.92144 -1.3157013e-10 2.0431882e-09 -4.69558e-10 -1.9683406e-09 -388.92144 0 Loop time of 0.81323 on 1 procs for 879 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 = -388.920655824 -388.921435388 -388.921435388 Force two-norm initial, final = 0.3574 5.93093e-12 Force max component initial, final = 0.284381 2.43252e-12 Final line search alpha, max atom move = 1 2.43252e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68356 | 0.68356 | 0.68356 | 0.0 | 84.05 Neigh | 0.044605 | 0.044605 | 0.044605 | 0.0 | 5.48 Comm | 0.019157 | 0.019157 | 0.019157 | 0.0 | 2.36 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.10 Other | | 0.06495 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297706 -388.95788 -388.95788 -88.390442 -16.724221 -20.062052 -228.38505 -388.95788 0 1297800 -388.95866 -388.95866 7.3453856 5.6142641 7.7614808 8.6604119 -388.95866 0 1297900 -388.95867 -388.95867 -0.69706853 -0.76976736 -1.1830396 -0.13839865 -388.95867 0 1298000 -388.95867 -388.95867 -0.38015154 -0.73608964 -0.013047571 -0.3913174 -388.95867 0 1298100 -388.95867 -388.95867 0.15600018 0.066428194 0.056769929 0.34480243 -388.95867 0 1298200 -388.95867 -388.95867 -0.076784063 -0.09690738 -0.10576725 -0.027677559 -388.95867 0 1298300 -388.95867 -388.95867 0.058515934 0.065128725 0.071537282 0.038881794 -388.95867 0 1298400 -388.95867 -388.95867 -0.052540526 -0.08180297 -0.056631567 -0.019187042 -388.95867 0 1298500 -388.95867 -388.95867 0.00028705495 0.0058888705 0.0014030022 -0.0064307079 -388.95867 0 1298600 -388.95867 -388.95867 0.00021194672 0.00018968794 0.00019463699 0.00025151524 -388.95867 0 1298700 -388.95867 -388.95867 7.2170284e-08 -8.3934997e-07 6.7431643e-07 3.8154439e-07 -388.95867 0 1298758 -388.95867 -388.95867 8.2348313e-09 3.6356567e-08 -4.4875103e-08 3.322303e-08 -388.95867 0 Loop time of 0.777767 on 1 procs for 1052 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.957875173 -388.958667366 -388.958667366 Force two-norm initial, final = 0.287889 9.97145e-11 Force max component initial, final = 0.27186 5.34066e-11 Final line search alpha, max atom move = 1 5.34066e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66166 | 0.66166 | 0.66166 | 0.0 | 85.07 Neigh | 0.019432 | 0.019432 | 0.019432 | 0.0 | 2.50 Comm | 0.023094 | 0.023094 | 0.023094 | 0.0 | 2.97 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.05 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.12 Other | | 0.0723 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 60 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298758 -389.00378 -389.00378 -96.731051 16.702371 -35.554803 -271.34072 -389.00378 0 1298800 -389.00494 -389.00494 2.0992272 8.7319054 -4.7312475 2.2970238 -389.00494 0 1298900 -389.00499 -389.00499 1.1012761 -0.51359605 1.2098823 2.607542 -389.00499 0 1299000 -389.00499 -389.00499 0.87176262 0.19882828 2.2915516 0.12490792 -389.00499 0 1299100 -389.00499 -389.00499 0.73826836 1.6663891 0.21711987 0.33129614 -389.00499 0 1299200 -389.005 -389.005 -0.029339815 -0.048868151 -0.051633276 0.01248198 -389.005 0 1299300 -389.005 -389.005 -0.0089545185 -0.014397842 0.012099947 -0.02456566 -389.005 0 1299400 -389.005 -389.005 -0.043840581 -0.02666029 -0.043692539 -0.061168915 -389.005 0 1299500 -389.005 -389.005 0.0071352376 0.0070061608 0.0088856812 0.0055138707 -389.005 0 1299600 -389.005 -389.005 9.6276685e-06 0.00017563937 -0.00016038057 1.3624204e-05 -389.005 0 1299700 -389.005 -389.005 -5.1937987e-06 -6.8003707e-06 -2.7143221e-06 -6.0667034e-06 -389.005 0 1299777 -389.005 -389.005 7.7356301e-09 1.0572287e-08 5.050816e-09 7.5837871e-09 -389.005 0 Loop time of 0.770213 on 1 procs for 1019 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00377669 -389.004995427 -389.004995427 Force two-norm initial, final = 0.345116 3.72654e-11 Force max component initial, final = 0.322942 1.258e-11 Final line search alpha, max atom move = 1 1.258e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65774 | 0.65774 | 0.65774 | 0.0 | 85.40 Neigh | 0.017152 | 0.017152 | 0.017152 | 0.0 | 2.23 Comm | 0.02994 | 0.02994 | 0.02994 | 0.0 | 3.89 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.11 Other | | 0.06436 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299777 -389.06007 -389.06007 -224.40941 -199.36434 -89.152826 -384.71107 -389.06007 0 1299800 -389.06227 -389.06227 31.447486 54.287192 10.64709 29.408177 -389.06227 0 1299900 -389.06249 -389.06249 -3.3570103 -8.0543599 -2.9136344 0.89696349 -389.06249 0 1300000 -389.06249 -389.06249 -0.85155388 -0.42031823 -1.511262 -0.6230814 -389.06249 0 1300100 -389.06249 -389.06249 -0.95163872 -1.7117244 -0.22886862 -0.91432315 -389.06249 0 1300200 -389.06249 -389.06249 -0.0014803351 0.075861777 -0.026926628 -0.053376154 -389.06249 0 1300300 -389.06249 -389.06249 -0.0034184876 0.0046310488 -0.02176828 0.0068817687 -389.06249 0 1300376 -389.06249 -389.06249 -0.0085832413 0.00026815988 -0.0044170939 -0.02160079 -389.06249 0 Loop time of 0.439812 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060071734 -389.062493919 -389.062493919 Force two-norm initial, final = 0.5501 3.28279e-05 Force max component initial, final = 0.457789 2.57017e-05 Final line search alpha, max atom move = 1 2.57017e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36069 | 0.36069 | 0.36069 | 0.0 | 82.01 Neigh | 0.022243 | 0.022243 | 0.022243 | 0.0 | 5.06 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 3.26 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.13 Other | | 0.04187 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300376 -389.12711 -389.12711 -215.08097 -152.44139 -88.057247 -404.74426 -389.12711 0 1300400 -389.1297 -389.1297 -8.9889596 -3.0390811 -2.1000999 -21.827698 -389.1297 0 1300500 -389.12992 -389.12992 -2.6450203 -13.954273 10.850818 -4.831606 -389.12992 0 1300600 -389.12992 -389.12992 -0.24510387 -0.59310985 0.49552979 -0.63773154 -389.12992 0 1300700 -389.12992 -389.12992 0.46204905 0.52139407 1.317365 -0.45261189 -389.12992 0 1300800 -389.12992 -389.12992 -0.048654196 -0.076202045 -0.054258833 -0.015501711 -389.12992 0 1300900 -389.12992 -389.12992 -0.0047545072 -0.023726225 -0.031160182 0.040622886 -389.12992 0 1301000 -389.12992 -389.12992 -0.0043859163 -0.00068360062 -0.0024738933 -0.010000255 -389.12992 0 1301100 -389.12992 -389.12992 7.38132e-05 -4.4228066e-05 -0.00025182144 0.0005174891 -389.12992 0 1301200 -389.12992 -389.12992 2.2458507e-08 -6.4905583e-08 9.8225222e-08 3.4055881e-08 -389.12992 0 1301300 -389.12992 -389.12992 4.8155559e-08 4.547227e-08 1.7761807e-08 8.1232599e-08 -389.12992 0 1301400 -389.12992 -389.12992 2.3813491e-09 -5.1661522e-10 3.214002e-11 7.6285224e-09 -389.12992 0 1301481 -389.12992 -389.12992 -3.89639e-09 -6.0402639e-09 -1.9699008e-09 -3.6790053e-09 -389.12992 0 Loop time of 1.41433 on 1 procs for 1105 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 = -389.127108057 -389.129923296 -389.129923296 Force two-norm initial, final = 0.553932 1.34103e-11 Force max component initial, final = 0.481461 7.18332e-12 Final line search alpha, max atom move = 1 7.18332e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2246 | 1.2246 | 1.2246 | 0.0 | 86.58 Neigh | 0.01368 | 0.01368 | 0.01368 | 0.0 | 0.97 Comm | 0.039193 | 0.039193 | 0.039193 | 0.0 | 2.77 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.07 Other | | 0.1356 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301481 -389.19956 -389.19956 -295.41289 -158.64691 -91.509821 -636.08195 -389.19956 0 1301500 -389.20393 -389.20393 25.992261 30.277445 24.685701 23.013638 -389.20393 0 1301600 -389.20482 -389.20482 -12.024454 -18.543737 -18.263002 0.73337775 -389.20482 0 1301700 -389.20484 -389.20484 0.31422864 0.13492623 -0.26846283 1.0762225 -389.20484 0 1301800 -389.20484 -389.20484 0.2191848 -0.12974568 0.33347022 0.45382985 -389.20484 0 1301900 -389.20484 -389.20484 -0.034326673 -0.75103083 0.7169022 -0.068851395 -389.20484 0 1302000 -389.20484 -389.20484 -0.0089588714 0.067953263 0.060168 -0.15499788 -389.20484 0 1302100 -389.20484 -389.20484 0.027198363 0.0016311516 0.064542036 0.015421902 -389.20484 0 1302200 -389.20484 -389.20484 -0.00027509869 0.0015840772 -0.0012712694 -0.0011381039 -389.20484 0 1302253 -389.20484 -389.20484 0.0010008817 0.0079612771 -0.0043446704 -0.00061396171 -389.20484 0 Loop time of 0.654238 on 1 procs for 772 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199562062 -389.204836418 -389.204836418 Force two-norm initial, final = 0.813264 1.61245e-05 Force max component initial, final = 0.756399 9.46199e-06 Final line search alpha, max atom move = 1 9.46199e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52066 | 0.52066 | 0.52066 | 0.0 | 79.58 Neigh | 0.053374 | 0.053374 | 0.053374 | 0.0 | 8.16 Comm | 0.02034 | 0.02034 | 0.02034 | 0.0 | 3.11 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.12 Other | | 0.05893 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302253 -389.27908 -389.27908 -264.30183 -105.09556 -69.898506 -617.91141 -389.27908 0 1302300 -389.28357 -389.28357 -14.435894 -18.355282 -10.498014 -14.454386 -389.28357 0 1302400 -389.28382 -389.28382 0.067176203 0.22739877 0.11593394 -0.1418041 -389.28382 0 1302500 -389.28382 -389.28382 0.36878886 0.38690623 0.318833 0.40062735 -389.28382 0 1302600 -389.28382 -389.28382 0.36240673 0.82145096 -0.028558882 0.29432813 -389.28382 0 1302700 -389.28382 -389.28382 0.018107736 0.018287343 0.12245119 -0.086415324 -389.28382 0 1302758 -389.28382 -389.28382 -0.00035825963 -0.00023405749 -0.00036307853 -0.00047764287 -389.28382 0 Loop time of 0.422205 on 1 procs for 505 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 = -389.279079919 -389.283824164 -389.283824164 Force two-norm initial, final = 0.77768 2.06346e-06 Force max component initial, final = 0.734395 5.67781e-07 Final line search alpha, max atom move = 1 5.67781e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33556 | 0.33556 | 0.33556 | 0.0 | 79.48 Neigh | 0.02957 | 0.02957 | 0.02957 | 0.0 | 7.00 Comm | 0.014334 | 0.014334 | 0.014334 | 0.0 | 3.40 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.14 Other | | 0.04206 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302758 -389.3525 -389.3525 -186.79551 -62.715164 -29.561397 -468.10996 -389.3525 0 1302800 -389.35551 -389.35551 -77.178915 -75.678359 -73.246743 -82.611643 -389.35551 0 1302900 -389.35561 -389.35561 1.1332653 -0.23523988 -0.76087205 4.3959079 -389.35561 0 1303000 -389.35562 -389.35562 0.15859605 1.2548859 -1.1564324 0.3773347 -389.35562 0 1303100 -389.35562 -389.35562 0.39440283 0.45652179 0.49943369 0.22725301 -389.35562 0 1303200 -389.35562 -389.35562 -0.080740327 -0.041630666 -0.091749433 -0.10884088 -389.35562 0 1303300 -389.35562 -389.35562 -0.00029239223 -0.0011006821 -0.00097725265 0.001200758 -389.35562 0 1303400 -389.35562 -389.35562 -4.5897494e-07 1.7277693e-06 -1.038953e-06 -2.0657411e-06 -389.35562 0 1303500 -389.35562 -389.35562 -4.9385781e-09 1.8768889e-07 -2.0670548e-07 4.2008562e-09 -389.35562 0 1303600 -389.35562 -389.35562 -9.7106243e-09 -5.8423703e-09 1.3398673e-08 -3.6688176e-08 -389.35562 0 1303623 -389.35562 -389.35562 6.0910697e-09 6.2013009e-09 5.8810771e-09 6.1908311e-09 -389.35562 0 Loop time of 0.789704 on 1 procs for 865 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352495748 -389.35561871 -389.35561871 Force two-norm initial, final = 0.590638 1.70254e-11 Force max component initial, final = 0.556113 7.36421e-12 Final line search alpha, max atom move = 1 7.36421e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65264 | 0.65264 | 0.65264 | 0.0 | 82.64 Neigh | 0.046739 | 0.046739 | 0.046739 | 0.0 | 5.92 Comm | 0.022482 | 0.022482 | 0.022482 | 0.0 | 2.85 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.10 Other | | 0.06684 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303623 -389.40834 -389.40834 -109.82772 -60.987578 18.8977 -287.39327 -389.40834 0 1303700 -389.41001 -389.41001 0.45386967 0.068192907 0.85374744 0.43966866 -389.41001 0 1303800 -389.41002 -389.41002 0.38558344 -0.13593532 0.51368964 0.77899599 -389.41002 0 1303900 -389.41002 -389.41002 -0.14270809 -0.23306062 -0.14176554 -0.053298105 -389.41002 0 1304000 -389.41002 -389.41002 0.012292874 0.23479917 -0.263882 0.065961459 -389.41002 0 1304051 -389.41002 -389.41002 -0.00016576872 -0.00052070151 4.2339308e-06 1.9161423e-05 -389.41002 0 Loop time of 0.325474 on 1 procs for 428 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408342373 -389.410020159 -389.410020159 Force two-norm initial, final = 0.376968 3.46611e-06 Force max component initial, final = 0.341323 9.22286e-07 Final line search alpha, max atom move = 1 9.22286e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27496 | 0.27496 | 0.27496 | 0.0 | 84.48 Neigh | 0.0090084 | 0.0090084 | 0.0090084 | 0.0 | 2.77 Comm | 0.010005 | 0.010005 | 0.010005 | 0.0 | 3.07 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.12 Other | | 0.03103 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304051 -389.43901 -389.43901 2.7872086 -9.0494961 86.022804 -68.611682 -389.43901 0 1304100 -389.43943 -389.43943 1.9052678 0.74186943 0.79748547 4.1764485 -389.43943 0 1304200 -389.43944 -389.43944 0.075974658 -0.49297644 0.49218863 0.22871178 -389.43944 0 1304300 -389.43944 -389.43944 0.13077347 0.10594032 0.17818386 0.10819622 -389.43944 0 1304400 -389.43944 -389.43944 0.017251479 0.025128053 0.012463454 0.014162931 -389.43944 0 1304500 -389.43944 -389.43944 0.0020661879 0.003979805 0.0023604353 -0.00014167666 -389.43944 0 1304600 -389.43944 -389.43944 6.9593316e-05 0.00010812376 0.00015356018 -5.2903991e-05 -389.43944 0 1304611 -389.43944 -389.43944 -1.6232167e-07 -1.0953885e-06 -1.0979779e-06 1.7064014e-06 -389.43944 0 Loop time of 0.52353 on 1 procs for 560 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439012949 -389.439436755 -389.439436755 Force two-norm initial, final = 0.15179 8.67293e-09 Force max component initial, final = 0.102147 2.09826e-09 Final line search alpha, max atom move = 1 2.09826e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41797 | 0.41797 | 0.41797 | 0.0 | 79.84 Neigh | 0.030506 | 0.030506 | 0.030506 | 0.0 | 5.83 Comm | 0.013663 | 0.013663 | 0.013663 | 0.0 | 2.61 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.11 Other | | 0.06067 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304611 -389.44183 -389.44183 -2.161558 14.456244 45.151072 -66.09199 -389.44183 0 1304700 -389.44187 -389.44187 0.79046566 2.3135696 -0.17185375 0.2296811 -389.44187 0 1304800 -389.44187 -389.44187 0.0061720513 0.0093208186 -0.0077051841 0.016900519 -389.44187 0 1304900 -389.44187 -389.44187 0.12050636 0.084637409 0.11007915 0.16680253 -389.44187 0 1305000 -389.44187 -389.44187 0.00027419148 -0.00063936566 0.0016736199 -0.00021167982 -389.44187 0 1305011 -389.44187 -389.44187 -0.00025318729 0.00044729081 -0.00063049195 -0.00057636073 -389.44187 0 Loop time of 0.306883 on 1 procs for 400 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 = -389.441830889 -389.441872119 -389.441872119 Force two-norm initial, final = 0.0986797 2.26543e-06 Force max component initial, final = 0.0784779 7.4859e-07 Final line search alpha, max atom move = 1 7.4859e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26137 | 0.26137 | 0.26137 | 0.0 | 85.17 Neigh | 0.0033512 | 0.0033512 | 0.0033512 | 0.0 | 1.09 Comm | 0.0095327 | 0.0095327 | 0.0095327 | 0.0 | 3.11 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.14 Other | | 0.03213 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 1305011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305011 -389.41034 -389.41034 67.505404 66.923499 16.012177 119.58054 -389.41034 0 1305100 -389.41127 -389.41127 -2.6144522 -2.2026404 -1.0196305 -4.6210857 -389.41127 0 1305200 -389.41127 -389.41127 0.20471847 0.20947696 0.1665319 0.23814656 -389.41127 0 1305300 -389.41127 -389.41127 -0.031311797 -0.059913623 -0.19025899 0.15623722 -389.41127 0 1305400 -389.41127 -389.41127 0.071344173 -0.055764699 0.16599494 0.10380227 -389.41127 0 1305500 -389.41127 -389.41127 0.0075876328 0.0045506165 0.0059294489 0.012282833 -389.41127 0 1305536 -389.41127 -389.41127 0.0012119031 -0.0011326101 0.0025877141 0.0021806054 -389.41127 0 Loop time of 0.692455 on 1 procs for 525 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410344535 -389.411266134 -389.411266134 Force two-norm initial, final = 0.207432 4.25827e-06 Force max component initial, final = 0.141989 3.07282e-06 Final line search alpha, max atom move = 1 3.07282e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54009 | 0.54009 | 0.54009 | 0.0 | 78.00 Neigh | 0.012927 | 0.012927 | 0.012927 | 0.0 | 1.87 Comm | 0.037838 | 0.037838 | 0.037838 | 0.0 | 5.46 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.08 Other | | 0.1009 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305536 -389.34628 -389.34628 213.64281 173.32103 67.652738 399.95467 -389.34628 0 1305600 -389.34926 -389.34926 1.0460089 7.5036282 -9.1017627 4.7361612 -389.34926 0 1305700 -389.34929 -389.34929 0.07817447 0.78747591 -0.26903693 -0.28391557 -389.34929 0 1305800 -389.34929 -389.34929 -0.016266447 -0.096558482 0.03631806 0.011441081 -389.34929 0 1305900 -389.34929 -389.34929 -0.071688388 -0.10532315 -0.014736888 -0.095005123 -389.34929 0 1306000 -389.34929 -389.34929 -0.0041454682 0.014660728 -0.015425007 -0.011672126 -389.34929 0 1306100 -389.34929 -389.34929 0.0019464028 0.0017326397 0.0023163032 0.0017902656 -389.34929 0 1306141 -389.34929 -389.34929 3.9343251e-05 0.0001593237 3.9896283e-05 -8.1190232e-05 -389.34929 0 Loop time of 0.928631 on 1 procs for 605 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346278974 -389.349287274 -389.349287274 Force two-norm initial, final = 0.567886 3.20973e-07 Force max component initial, final = 0.474937 1.8924e-07 Final line search alpha, max atom move = 1 1.8924e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65752 | 0.65752 | 0.65752 | 0.0 | 70.81 Neigh | 0.10397 | 0.10397 | 0.10397 | 0.0 | 11.20 Comm | 0.055953 | 0.055953 | 0.055953 | 0.0 | 6.03 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.07 Other | | 0.1105 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306141 -389.25764 -389.25764 245.73138 127.29638 54.879626 555.01814 -389.25764 0 1306200 -389.26222 -389.26222 -18.367369 -27.930572 -32.688422 5.5168876 -389.26222 0 1306300 -389.26231 -389.26231 0.015761874 -0.63207838 0.49206472 0.18729928 -389.26231 0 1306400 -389.26232 -389.26232 -0.9182906 -0.94366747 -1.081887 -0.72931738 -389.26232 0 1306500 -389.26232 -389.26232 1.3939291 1.1370648 1.4707944 1.5739281 -389.26232 0 1306600 -389.26232 -389.26232 0.078043293 0.08289654 0.070985612 0.080247726 -389.26232 0 1306684 -389.26232 -389.26232 0.074096439 0.07019782 0.08162587 0.070465625 -389.26232 0 Loop time of 0.387995 on 1 procs for 543 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257638013 -389.262316906 -389.262316906 Force two-norm initial, final = 0.72972 0.000156476 Force max component initial, final = 0.659228 9.6983e-05 Final line search alpha, max atom move = 1 9.6983e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30467 | 0.30467 | 0.30467 | 0.0 | 78.52 Neigh | 0.033813 | 0.033813 | 0.033813 | 0.0 | 8.71 Comm | 0.013906 | 0.013906 | 0.013906 | 0.0 | 3.58 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.12 Other | | 0.03504 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306684 -389.15568 -389.15568 230.67415 35.666447 20.617132 635.73886 -389.15568 0 1306700 -389.16057 -389.16057 137.4339 148.07354 -10.695749 274.9239 -389.16057 0 1306800 -389.16125 -389.16125 -16.895547 -22.876882 -14.719398 -13.090361 -389.16125 0 1306900 -389.16126 -389.16126 2.5313721 2.1018239 2.7408691 2.7514234 -389.16126 0 1307000 -389.16126 -389.16126 -0.10355275 -0.26218673 0.21119825 -0.25966977 -389.16126 0 1307100 -389.16126 -389.16126 0.0021333623 0.003179957 0.00069202811 0.0025281019 -389.16126 0 1307200 -389.16126 -389.16126 -0.00042140466 -0.00037896023 -0.00046492772 -0.00042032603 -389.16126 0 1307300 -389.16126 -389.16126 1.669963e-06 1.8196632e-06 1.404197e-06 1.7860288e-06 -389.16126 0 1307400 -389.16126 -389.16126 1.7156637e-09 -8.3710733e-08 -6.6224723e-08 1.5508245e-07 -389.16126 0 1307413 -389.16126 -389.16126 -2.1218437e-09 3.6432255e-09 -9.7182416e-10 -9.0369325e-09 -389.16126 0 Loop time of 1.0124 on 1 procs for 729 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.155675667 -389.161263787 -389.161263787 Force two-norm initial, final = 0.807748 2.47208e-11 Force max component initial, final = 0.755336 1.07348e-11 Final line search alpha, max atom move = 1 1.07348e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79428 | 0.79428 | 0.79428 | 0.0 | 78.45 Neigh | 0.041334 | 0.041334 | 0.041334 | 0.0 | 4.08 Comm | 0.034094 | 0.034094 | 0.034094 | 0.0 | 3.37 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.07 Other | | 0.1418 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14387 ave 14387 max 14387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14387 Ave neighs/atom = 124.026 Neighbor list builds = 119 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307413 -389.05019 -389.05019 271.02391 59.435724 57.091931 696.54406 -389.05019 0 1307500 -389.05638 -389.05638 -20.428082 -28.850873 -6.2800791 -26.153296 -389.05638 0 1307600 -389.05645 -389.05645 -0.21704237 -1.2022411 -2.0406576 2.5917716 -389.05645 0 1307700 -389.05645 -389.05645 -0.20939948 -0.076645011 -0.26602526 -0.28552817 -389.05645 0 1307800 -389.05645 -389.05645 0.3203157 0.34447345 0.29650667 0.31996698 -389.05645 0 1307900 -389.05645 -389.05645 0.19183705 0.20243209 0.2948727 0.078206347 -389.05645 0 1308000 -389.05645 -389.05645 -0.018278395 -0.035632886 -0.00334432 -0.01585798 -389.05645 0 1308100 -389.05645 -389.05645 0.041477856 0.024245854 0.038275876 0.061911839 -389.05645 0 1308200 -389.05645 -389.05645 -0.0047966418 0.016086836 -0.010298323 -0.020178439 -389.05645 0 1308300 -389.05645 -389.05645 0.00055010037 0.00048484175 0.00061967224 0.00054578713 -389.05645 0 1308400 -389.05645 -389.05645 -3.9155483e-06 -4.2040595e-06 -8.8910636e-06 1.3484783e-06 -389.05645 0 1308475 -389.05645 -389.05645 -2.9474836e-08 -9.8060705e-08 7.9077065e-08 -6.9440869e-08 -389.05645 0 Loop time of 1.53409 on 1 procs for 1062 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050186442 -389.056454625 -389.056454625 Force two-norm initial, final = 0.881233 1.99421e-10 Force max component initial, final = 0.827848 1.16611e-10 Final line search alpha, max atom move = 1 1.16611e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2086 | 1.2086 | 1.2086 | 0.0 | 78.78 Neigh | 0.13111 | 0.13111 | 0.13111 | 0.0 | 8.55 Comm | 0.037549 | 0.037549 | 0.037549 | 0.0 | 2.45 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.07 Other | | 0.1556 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308475 -388.95088 -388.95088 345.5269 179.93465 107.06895 749.5771 -388.95088 0 1308500 -388.95703 -388.95703 -180.51791 -292.96827 -115.36402 -133.22144 -388.95703 0 1308600 -388.95809 -388.95809 -5.3682343 8.0316533 -12.902249 -11.234107 -388.95809 0 1308700 -388.95813 -388.95813 0.89316708 0.074290578 1.3010676 1.304143 -388.95813 0 1308800 -388.95813 -388.95813 0.22611646 0.5130186 0.096534274 0.06879652 -388.95813 0 1308900 -388.95813 -388.95813 -0.019580982 -0.15997086 -0.1772541 0.27848202 -388.95813 0 1309000 -388.95813 -388.95813 0.027603973 0.023528675 0.037467409 0.021815835 -388.95813 0 1309100 -388.95813 -388.95813 -0.0050687402 -0.0095073797 -0.0076973356 0.0019984947 -388.95813 0 1309200 -388.95813 -388.95813 -0.01119587 -0.011707032 -0.010755146 -0.011125433 -388.95813 0 1309300 -388.95813 -388.95813 -9.7314825e-05 -6.6074192e-05 -0.00011651946 -0.00010935083 -388.95813 0 1309393 -388.95813 -388.95813 -4.5449514e-08 9.5361862e-09 -1.3004983e-07 -1.5834896e-08 -388.95813 0 Loop time of 1.24061 on 1 procs for 918 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950881678 -388.95812596 -388.95812596 Force two-norm initial, final = 0.968135 2.09423e-10 Force max component initial, final = 0.891259 1.54743e-10 Final line search alpha, max atom move = 1 1.54743e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0734 | 1.0734 | 1.0734 | 0.0 | 86.52 Neigh | 0.054772 | 0.054772 | 0.054772 | 0.0 | 4.41 Comm | 0.020155 | 0.020155 | 0.020155 | 0.0 | 1.62 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.07 Other | | 0.09129 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309393 -389.01147 -389.01147 -179.85032 -48.623321 -93.738912 -397.18874 -389.01147 0 1309400 -389.01285 -389.01285 -28.379119 -32.850261 -27.509709 -24.777386 -389.01285 0 1309500 -389.01378 -389.01378 -54.783236 -43.293329 -60.819714 -60.236665 -389.01378 0 1309600 -389.01379 -389.01379 0.46880704 -0.36470538 -0.75568013 2.5268066 -389.01379 0 1309700 -389.01379 -389.01379 0.24931071 0.29870047 0.21453017 0.23470149 -389.01379 0 1309800 -389.01379 -389.01379 0.023213064 0.026726172 0.020840538 0.022072483 -389.01379 0 1309900 -389.01379 -389.01379 0.00045449363 -0.00025972129 0.0011299626 0.00049323955 -389.01379 0 1310000 -389.01379 -389.01379 1.0171843e-05 -0.00010623229 0.00018835486 -5.1607046e-05 -389.01379 0 1310100 -389.01379 -389.01379 1.1519335e-08 -9.7813437e-08 1.0967646e-07 2.269498e-08 -389.01379 0 1310200 -389.01379 -389.01379 -2.5049569e-07 -1.3699783e-07 -3.8919137e-07 -2.2529788e-07 -389.01379 0 1310299 -389.01379 -389.01379 1.4609235e-09 -3.906353e-10 2.3279015e-09 2.4455043e-09 -389.01379 0 Loop time of 1.15389 on 1 procs for 906 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011472205 -389.013790558 -389.013790558 Force two-norm initial, final = 0.508658 8.62713e-12 Force max component initial, final = 0.472557 2.90983e-12 Final line search alpha, max atom move = 1 2.90983e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94295 | 0.94295 | 0.94295 | 0.0 | 81.72 Neigh | 0.067383 | 0.067383 | 0.067383 | 0.0 | 5.84 Comm | 0.04512 | 0.04512 | 0.04512 | 0.0 | 3.91 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.12 Other | | 0.09692 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310299 -388.92423 -388.92423 385.69981 271.54715 161.34047 724.21182 -388.92423 0 1310300 -388.92446 -388.92446 -164.95788 -237.19122 -305.05809 47.375659 -388.92446 0 1310400 -388.93107 -388.93107 13.416553 10.016979 15.235779 14.996901 -388.93107 0 1310500 -388.93123 -388.93123 -0.21352995 -0.16433933 -0.24820815 -0.22804236 -388.93123 0 1310600 -388.93123 -388.93123 -0.49143556 -0.70284723 0.023590066 -0.79504951 -388.93123 0 1310700 -388.93123 -388.93123 -0.0017910771 -0.00045244338 -0.0073379217 0.0024171338 -388.93123 0 1310800 -388.93123 -388.93123 -6.4930616e-06 5.9565129e-06 -1.5230153e-05 -1.0205544e-05 -388.93123 0 1310900 -388.93123 -388.93123 -3.9285562e-08 -4.8516466e-08 -3.0997705e-08 -3.8342515e-08 -388.93123 0 1311000 -388.93123 -388.93123 1.1289379e-08 3.0717958e-08 -5.2584115e-09 8.4085903e-09 -388.93123 0 1311046 -388.93123 -388.93123 1.6759095e-09 2.4683034e-09 7.0653966e-10 1.8528855e-09 -388.93123 0 Loop time of 1.18755 on 1 procs for 747 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.924227017 -388.931227436 -388.931227436 Force two-norm initial, final = 0.975854 5.73563e-12 Force max component initial, final = 0.861319 2.93739e-12 Final line search alpha, max atom move = 1 2.93739e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.927 | 0.927 | 0.927 | 0.0 | 78.06 Neigh | 0.071855 | 0.071855 | 0.071855 | 0.0 | 6.05 Comm | 0.053327 | 0.053327 | 0.053327 | 0.0 | 4.49 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.08 Other | | 0.1343 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 Neighbor list builds = 109 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311046 -388.86159 -388.86159 287.89651 135.75545 119.45603 608.47804 -388.86159 0 1311100 -388.86664 -388.86664 66.101559 21.204411 217.38232 -40.282049 -388.86664 0 1311200 -388.86693 -388.86693 -1.2531671 -2.1099211 -1.230674 -0.41890633 -388.86693 0 1311300 -388.86694 -388.86694 -1.0930391 -1.4460193 -0.92396115 -0.90913679 -388.86694 0 1311400 -388.86694 -388.86694 0.12525078 0.025809939 0.21036429 0.1395781 -388.86694 0 1311500 -388.86694 -388.86694 0.021785233 0.032463717 0.040140723 -0.0072487403 -388.86694 0 1311572 -388.86694 -388.86694 0.012447523 0.026085974 0.021502945 -0.010246349 -388.86694 0 Loop time of 0.585089 on 1 procs for 526 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.861589556 -388.866939778 -388.866939778 Force two-norm initial, final = 0.783233 5.00641e-05 Force max component initial, final = 0.7242 3.10693e-05 Final line search alpha, max atom move = 1 3.10693e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44897 | 0.44897 | 0.44897 | 0.0 | 76.74 Neigh | 0.043715 | 0.043715 | 0.043715 | 0.0 | 7.47 Comm | 0.045495 | 0.045495 | 0.045495 | 0.0 | 7.78 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.11 Other | | 0.04619 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311572 -388.81309 -388.81309 226.89715 90.358869 90.263812 500.06877 -388.81309 0 1311600 -388.81595 -388.81595 25.665876 -32.778269 83.1804 26.595496 -388.81595 0 1311700 -388.81647 -388.81647 1.293466 -0.74868023 3.2568542 1.3722239 -388.81647 0 1311800 -388.81647 -388.81647 -0.11467105 -0.19451337 -0.062400144 -0.087099631 -388.81647 0 1311900 -388.81647 -388.81647 0.018115074 0.019081154 0.015204567 0.020059501 -388.81647 0 1312000 -388.81647 -388.81647 -0.011516617 -0.011000548 -0.013344738 -0.010204566 -388.81647 0 1312100 -388.81647 -388.81647 -0.00011614606 -9.8375197e-05 -0.00017246727 -7.7595719e-05 -388.81647 0 1312200 -388.81647 -388.81647 -7.6679587e-07 -1.5017673e-06 -1.0674981e-06 2.6887771e-07 -388.81647 0 1312300 -388.81647 -388.81647 -7.2726272e-09 2.4108402e-07 -8.270279e-07 5.64126e-07 -388.81647 0 1312400 -388.81647 -388.81647 1.0859834e-08 1.9647506e-09 1.6659854e-08 1.3954899e-08 -388.81647 0 1312431 -388.81647 -388.81647 8.4995796e-10 8.7613724e-10 1.6129202e-09 6.0816455e-11 -388.81647 0 Loop time of 1.36858 on 1 procs for 859 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.813090135 -388.81647402 -388.81647402 Force two-norm initial, final = 0.634911 4.13926e-12 Force max component initial, final = 0.59556 1.92202e-12 Final line search alpha, max atom move = 1 1.92202e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1328 | 1.1328 | 1.1328 | 0.0 | 82.77 Neigh | 0.031247 | 0.031247 | 0.031247 | 0.0 | 2.28 Comm | 0.062428 | 0.062428 | 0.062428 | 0.0 | 4.56 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.07 Other | | 0.141 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312431 -388.77693 -388.77693 164.82132 177.48051 48.022449 268.96101 -388.77693 0 1312500 -388.77857 -388.77857 9.4108866 -28.113072 43.350092 12.99564 -388.77857 0 1312600 -388.77861 -388.77861 -0.6349193 -2.5606528 -0.078601094 0.734496 -388.77861 0 1312700 -388.77861 -388.77861 -0.3208601 -0.025867501 -0.31292489 -0.62378793 -388.77861 0 1312800 -388.77861 -388.77861 0.014639132 0.50035611 -0.43438006 -0.022058655 -388.77861 0 1312900 -388.77861 -388.77861 0.084115003 0.10175169 0.044927747 0.10566557 -388.77861 0 1313000 -388.77861 -388.77861 -1.3368915e-05 -0.0021439432 0.0010953008 0.0010085357 -388.77861 0 1313100 -388.77861 -388.77861 1.8394007e-05 1.27717e-05 2.3341015e-05 1.9069306e-05 -388.77861 0 1313200 -388.77861 -388.77861 3.1554153e-07 2.0737493e-07 5.4389195e-07 1.953577e-07 -388.77861 0 1313233 -388.77861 -388.77861 1.3444919e-07 5.8333023e-08 2.6486291e-07 8.015164e-08 -388.77861 0 Loop time of 0.985885 on 1 procs for 802 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 = -388.776929377 -388.778607985 -388.778607985 Force two-norm initial, final = 0.406199 3.38194e-10 Force max component initial, final = 0.320467 3.15737e-10 Final line search alpha, max atom move = 1 3.15737e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78023 | 0.78023 | 0.78023 | 0.0 | 79.14 Neigh | 0.032672 | 0.032672 | 0.032672 | 0.0 | 3.31 Comm | 0.047837 | 0.047837 | 0.047837 | 0.0 | 4.85 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.08 Other | | 0.1242 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313233 -388.75572 -388.75572 177.18499 290.40418 42.788681 198.36209 -388.75572 0 1313300 -388.75682 -388.75682 2.8934152 1.8749379 5.9787942 0.82651333 -388.75682 0 1313400 -388.75686 -388.75686 0.068885659 -0.81922546 -0.21418925 1.2400717 -388.75686 0 1313500 -388.75686 -388.75686 0.35826895 0.40673656 0.20670303 0.46136724 -388.75686 0 1313600 -388.75686 -388.75686 -0.15386874 -0.15821105 -0.16356762 -0.13982756 -388.75686 0 1313700 -388.75686 -388.75686 -0.00034005815 -0.00044977389 -0.00040504413 -0.00016535643 -388.75686 0 1313800 -388.75686 -388.75686 8.7729427e-07 -1.954454e-05 -1.0467971e-05 3.2644393e-05 -388.75686 0 1313850 -388.75686 -388.75686 -1.194346e-05 -1.1193549e-05 -1.350901e-05 -1.1127823e-05 -388.75686 0 Loop time of 0.608028 on 1 procs for 617 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 = -388.755719898 -388.756859519 -388.756859519 Force two-norm initial, final = 0.431679 2.70547e-08 Force max component initial, final = 0.346139 1.61104e-08 Final line search alpha, max atom move = 1 1.61104e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45937 | 0.45937 | 0.45937 | 0.0 | 75.55 Neigh | 0.049047 | 0.049047 | 0.049047 | 0.0 | 8.07 Comm | 0.04519 | 0.04519 | 0.04519 | 0.0 | 7.43 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.10 Other | | 0.05372 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313850 -388.74973 -388.74973 28.223303 64.109542 10.102342 10.458024 -388.74973 0 1313900 -388.74979 -388.74979 0.36502005 0.10105271 0.35984897 0.63415847 -388.74979 0 1314000 -388.74979 -388.74979 0.027263296 -0.044480071 0.038321562 0.087948398 -388.74979 0 1314100 -388.74979 -388.74979 0.05373516 0.10809002 0.025256593 0.027858863 -388.74979 0 1314200 -388.74979 -388.74979 0.039486876 0.083509238 0.053974145 -0.019022755 -388.74979 0 1314300 -388.74979 -388.74979 0.077047418 -0.0025725239 0.11418826 0.11952652 -388.74979 0 1314400 -388.74979 -388.74979 0.0041321501 -0.00068923947 0.004471943 0.0086137468 -388.74979 0 1314405 -388.74979 -388.74979 -0.01181255 -0.042959512 -0.017708135 0.025229997 -388.74979 0 Loop time of 0.555083 on 1 procs for 555 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.749728669 -388.749787542 -388.749787542 Force two-norm initial, final = 0.0822391 6.84209e-05 Force max component initial, final = 0.0764425 5.12232e-05 Final line search alpha, max atom move = 1 5.12232e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49478 | 0.49478 | 0.49478 | 0.0 | 89.14 Neigh | 0.0038447 | 0.0038447 | 0.0038447 | 0.0 | 0.69 Comm | 0.019411 | 0.019411 | 0.019411 | 0.0 | 3.50 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.09 Other | | 0.03642 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314405 -388.75193 -388.75193 -48.471663 -9.3206163 -36.983584 -99.110788 -388.75193 0 1314500 -388.75204 -388.75204 -2.1644678 8.6106253 -9.6516947 -5.4523341 -388.75204 0 1314600 -388.75204 -388.75204 -0.014344488 -0.022981194 -0.0045999776 -0.015452293 -388.75204 0 1314700 -388.75204 -388.75204 -0.065467983 -0.019510575 -0.090079537 -0.086813837 -388.75204 0 1314800 -388.75204 -388.75204 -0.0017174803 -0.0015788059 -0.001939364 -0.0016342708 -388.75204 0 1314900 -388.75204 -388.75204 -3.4598353e-08 2.5493004e-07 2.3594968e-07 -5.9467478e-07 -388.75204 0 1315000 -388.75204 -388.75204 4.0344733e-09 7.9192613e-09 7.4564883e-09 -3.2723297e-09 -388.75204 0 1315031 -388.75204 -388.75204 4.1380929e-09 4.0406654e-09 3.8095685e-09 4.5640446e-09 -388.75204 0 Loop time of 1.01318 on 1 procs for 626 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.751926232 -388.752039335 -388.752039335 Force two-norm initial, final = 0.128004 9.90446e-12 Force max component initial, final = 0.118184 5.44257e-12 Final line search alpha, max atom move = 1 5.44257e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82048 | 0.82048 | 0.82048 | 0.0 | 80.98 Neigh | 0.02991 | 0.02991 | 0.02991 | 0.0 | 2.95 Comm | 0.033048 | 0.033048 | 0.033048 | 0.0 | 3.26 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.07 Other | | 0.1289 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315031 -388.76632 -388.76632 -209.29719 -282.00333 -80.012704 -265.87552 -388.76632 0 1315100 -388.76755 -388.76755 -6.9123548 -12.278613 -6.3049294 -2.1535226 -388.76755 0 1315200 -388.7676 -388.7676 -0.069167218 0.20663614 -0.9435263 0.5293885 -388.7676 0 1315300 -388.7676 -388.7676 0.087166149 0.52855048 0.010129453 -0.27718149 -388.7676 0 1315400 -388.7676 -388.7676 0.18052913 -2.3268151 1.0673708 1.8010317 -388.7676 0 1315500 -388.7676 -388.7676 0.12863544 0.2211315 0.050215151 0.11455967 -388.7676 0 1315600 -388.7676 -388.7676 0.0071759069 0.017053128 -0.0018237529 0.006298345 -388.7676 0 1315700 -388.7676 -388.7676 0.00073714875 0.0011283923 0.00041669298 0.00066636094 -388.7676 0 1315800 -388.7676 -388.7676 -2.2767628e-06 1.6121834e-06 -5.4729089e-06 -2.9695628e-06 -388.7676 0 1315900 -388.7676 -388.7676 -5.6163074e-09 -7.2467768e-09 1.8080908e-08 -2.7683053e-08 -388.7676 0 1316000 -388.7676 -388.7676 6.1570433e-09 4.1462053e-08 1.9515539e-08 -4.2506463e-08 -388.7676 0 1316079 -388.7676 -388.7676 -3.5896606e-09 -5.8041337e-09 -2.9704283e-09 -1.9944196e-09 -388.7676 0 Loop time of 1.11805 on 1 procs for 1048 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.766320408 -388.767600089 -388.767600089 Force two-norm initial, final = 0.478801 9.39608e-12 Force max component initial, final = 0.336236 6.91929e-12 Final line search alpha, max atom move = 1 6.91929e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92645 | 0.92645 | 0.92645 | 0.0 | 82.86 Neigh | 0.036466 | 0.036466 | 0.036466 | 0.0 | 3.26 Comm | 0.033368 | 0.033368 | 0.033368 | 0.0 | 2.98 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.09 Other | | 0.1206 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316079 -388.79903 -388.79903 -215.60013 -226.58522 -84.757279 -335.45789 -388.79903 0 1316100 -388.80078 -388.80078 13.404775 -59.398267 32.135453 67.477139 -388.80078 0 1316200 -388.801 -388.801 3.7856233 3.8434855 8.4309386 -0.91755417 -388.801 0 1316300 -388.80101 -388.80101 1.1608451 2.1474402 -0.29603581 1.631131 -388.80101 0 1316400 -388.80101 -388.80101 1.6539296 1.8777121 0.17800111 2.9060755 -388.80101 0 1316500 -388.80101 -388.80101 -0.1247572 -0.08309379 -0.40851908 0.11734126 -388.80101 0 1316600 -388.80101 -388.80101 -0.010594739 -0.024988 -0.004440602 -0.002355614 -388.80101 0 1316700 -388.80101 -388.80101 -0.020762614 -0.026208335 -0.014983681 -0.021095828 -388.80101 0 1316800 -388.80101 -388.80101 -0.0011395767 -0.0011897947 -0.0019726301 -0.00025630514 -388.80101 0 1316900 -388.80101 -388.80101 -2.5803054e-07 8.7494413e-06 -4.5248681e-06 -4.9986648e-06 -388.80101 0 1317000 -388.80101 -388.80101 -2.5620427e-08 -2.3952536e-07 -7.8984554e-07 9.5250962e-07 -388.80101 0 1317100 -388.80101 -388.80101 1.9677039e-08 2.4247061e-08 1.8512446e-08 1.6271609e-08 -388.80101 0 1317161 -388.80101 -388.80101 1.0227933e-08 8.2287128e-09 1.0997097e-08 1.145799e-08 -388.80101 0 Loop time of 1.22759 on 1 procs for 1082 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.799031645 -388.801014878 -388.801014878 Force two-norm initial, final = 0.506602 2.62272e-11 Force max component initial, final = 0.399806 1.36553e-11 Final line search alpha, max atom move = 1 1.36553e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 82.21 Neigh | 0.025267 | 0.025267 | 0.025267 | 0.0 | 2.06 Comm | 0.040588 | 0.040588 | 0.040588 | 0.0 | 3.31 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.08 Other | | 0.1513 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317161 -388.84619 -388.84619 -178.09277 -102.21001 -83.424216 -348.6441 -388.84619 0 1317200 -388.84815 -388.84815 -3.3444248 -1.7352252 -1.528425 -6.7696243 -388.84815 0 1317300 -388.84829 -388.84829 1.3216871 2.1119642 1.5207146 0.33238257 -388.84829 0 1317400 -388.84829 -388.84829 0.033259289 0.078557322 0.024909542 -0.0036889982 -388.84829 0 1317500 -388.84829 -388.84829 -0.091700661 0.0071985143 -0.15850121 -0.12379928 -388.84829 0 1317600 -388.84829 -388.84829 -0.34997784 -0.41896934 -0.33441239 -0.2965518 -388.84829 0 1317700 -388.84829 -388.84829 -0.00079414762 -0.002958455 0.0028118945 -0.0022358824 -388.84829 0 1317800 -388.84829 -388.84829 -3.7303223e-06 3.7871338e-05 1.2835297e-06 -5.0345835e-05 -388.84829 0 1317900 -388.84829 -388.84829 2.6110365e-07 2.9099981e-07 3.1817446e-07 1.741367e-07 -388.84829 0 1317983 -388.84829 -388.84829 -2.9794619e-08 -2.838999e-08 -2.5740719e-08 -3.5253147e-08 -388.84829 0 Loop time of 1.21975 on 1 procs for 822 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.846194095 -388.848289564 -388.848289564 Force two-norm initial, final = 0.463742 7.60504e-11 Force max component initial, final = 0.415355 4.20003e-11 Final line search alpha, max atom move = 1 4.20003e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0293 | 1.0293 | 1.0293 | 0.0 | 84.39 Neigh | 0.054338 | 0.054338 | 0.054338 | 0.0 | 4.45 Comm | 0.032455 | 0.032455 | 0.032455 | 0.0 | 2.66 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.06 Other | | 0.1027 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 112 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317983 -388.90299 -388.90299 -189.26558 -82.072412 -92.629006 -393.09533 -388.90299 0 1318000 -388.90522 -388.90522 23.099421 5.3385463 -23.641899 87.601614 -388.90522 0 1318100 -388.90564 -388.90564 -1.0137502 1.9453694 -5.8917361 0.905116 -388.90564 0 1318200 -388.90565 -388.90565 -1.1458835 -0.97417376 -1.3215565 -1.1419202 -388.90565 0 1318300 -388.90565 -388.90565 -0.27256744 0.13561385 -0.63640096 -0.31691519 -388.90565 0 1318400 -388.90565 -388.90565 -0.094289059 -0.089325943 -0.13396547 -0.059575762 -388.90565 0 1318500 -388.90565 -388.90565 -0.078157478 -0.034124489 -0.094853949 -0.105494 -388.90565 0 1318600 -388.90565 -388.90565 -0.076900287 -0.067279169 -0.10248254 -0.06093915 -388.90565 0 1318700 -388.90565 -388.90565 0.0023564166 -0.083062988 0.042476409 0.047655829 -388.90565 0 1318800 -388.90565 -388.90565 0.01321451 0.022925235 0.012777848 0.0039404465 -388.90565 0 1318900 -388.90565 -388.90565 0.00029792897 0.00031731242 0.00025029481 0.00032617969 -388.90565 0 1318988 -388.90565 -388.90565 5.5185402e-06 4.8861297e-06 7.4988805e-06 4.1706103e-06 -388.90565 0 Loop time of 1.21835 on 1 procs for 1005 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 = -388.902986884 -388.905652668 -388.905652668 Force two-norm initial, final = 0.515674 1.1841e-08 Force max component initial, final = 0.468163 8.92761e-09 Final line search alpha, max atom move = 1 8.92761e-09 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96434 | 0.96434 | 0.96434 | 0.0 | 79.15 Neigh | 0.077443 | 0.077443 | 0.077443 | 0.0 | 6.36 Comm | 0.043808 | 0.043808 | 0.043808 | 0.0 | 3.60 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.09 Other | | 0.1315 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 81 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318988 -388.96999 -388.96999 -300.18571 -265.16775 -133.47942 -501.90995 -388.96999 0 1319000 -388.97354 -388.97354 -96.821412 -78.692058 -106.14737 -105.62481 -388.97354 0 1319100 -388.97429 -388.97429 -10.1493 -11.789188 10.74717 -29.405882 -388.97429 0 1319200 -388.97431 -388.97431 0.043050692 -0.79374634 -0.0880306 1.010929 -388.97431 0 1319300 -388.97431 -388.97431 -0.060244762 -0.053698304 -0.042577369 -0.084458614 -388.97431 0 1319400 -388.97431 -388.97431 -0.034501472 -0.021514244 -0.0032155229 -0.07877465 -388.97431 0 1319500 -388.97431 -388.97431 -0.010570223 0.015074498 0.010897587 -0.057682754 -388.97431 0 1319562 -388.97431 -388.97431 -0.0012957346 -0.0010814998 -0.00083992225 -0.0019657817 -388.97431 0 Loop time of 0.770041 on 1 procs for 574 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.969991922 -388.974311197 -388.974311197 Force two-norm initial, final = 0.723644 5.7273e-06 Force max component initial, final = 0.597562 2.34015e-06 Final line search alpha, max atom move = 1 2.34015e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59257 | 0.59257 | 0.59257 | 0.0 | 76.95 Neigh | 0.046183 | 0.046183 | 0.046183 | 0.0 | 6.00 Comm | 0.018274 | 0.018274 | 0.018274 | 0.0 | 2.37 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.09 Other | | 0.1122 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319562 -389.05146 -389.05146 -284.94929 -219.97349 -115.77513 -519.09925 -389.05146 0 1319600 -389.05593 -389.05593 -13.07334 -3.0389174 16.190084 -52.371185 -389.05593 0 1319700 -389.05627 -389.05627 6.8622699 4.1963416 7.0509368 9.3395314 -389.05627 0 1319800 -389.05628 -389.05628 0.34967872 0.30129026 0.34453535 0.40321054 -389.05628 0 1319900 -389.05628 -389.05628 -0.00056721061 -0.00026218267 -0.00031732414 -0.001122125 -389.05628 0 1320000 -389.05628 -389.05628 -0.0005480358 -0.00056925061 -0.00074858154 -0.00032627524 -389.05628 0 1320100 -389.05628 -389.05628 1.8108404e-06 -9.7250037e-06 4.99288e-06 1.0164645e-05 -389.05628 0 1320193 -389.05628 -389.05628 1.1807922e-07 1.0404657e-07 -1.7492966e-07 4.2512074e-07 -389.05628 0 Loop time of 0.871166 on 1 procs for 631 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051458398 -389.056280884 -389.056280884 Force two-norm initial, final = 0.719692 6.47886e-10 Force max component initial, final = 0.617725 5.05878e-10 Final line search alpha, max atom move = 1 5.05878e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65339 | 0.65339 | 0.65339 | 0.0 | 75.00 Neigh | 0.084503 | 0.084503 | 0.084503 | 0.0 | 9.70 Comm | 0.046412 | 0.046412 | 0.046412 | 0.0 | 5.33 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.08 Other | | 0.08599 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320193 -389.14329 -389.14329 -337.23116 -162.66836 -77.609329 -771.4158 -389.14329 0 1320200 -389.14771 -389.14771 -60.9443 -59.154506 -64.950672 -58.727722 -389.14771 0 1320300 -389.15061 -389.15061 -67.225705 -22.521745 -125.98394 -53.171424 -389.15061 0 1320400 -389.15072 -389.15072 -0.40377338 -1.135732 1.1489388 -1.2245269 -389.15072 0 1320500 -389.15072 -389.15072 2.7382261 2.9367084 5.2432761 0.034693856 -389.15072 0 1320600 -389.15072 -389.15072 -0.030277747 -0.11154982 0.10664616 -0.085929577 -389.15072 0 1320666 -389.15072 -389.15072 -0.0071446247 0.034880693 -0.0030923746 -0.053222193 -389.15072 0 Loop time of 0.499231 on 1 procs for 473 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 = -389.143289723 -389.150721756 -389.150721756 Force two-norm initial, final = 0.973291 8.41491e-05 Force max component initial, final = 0.917507 6.33159e-05 Final line search alpha, max atom move = 1 6.33159e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39519 | 0.39519 | 0.39519 | 0.0 | 79.16 Neigh | 0.038056 | 0.038056 | 0.038056 | 0.0 | 7.62 Comm | 0.013584 | 0.013584 | 0.013584 | 0.0 | 2.72 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.10 Other | | 0.05181 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 101 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320666 -389.24314 -389.24314 -267.34999 -72.912808 -47.354407 -681.78275 -389.24314 0 1320700 -389.24861 -389.24861 17.391451 16.994224 18.417719 16.762411 -389.24861 0 1320800 -389.24916 -389.24916 10.210957 -2.3534438 14.74975 18.236564 -389.24916 0 1320900 -389.24917 -389.24917 -0.58119588 -0.21194174 -0.63173197 -0.89991393 -389.24917 0 1321000 -389.24917 -389.24917 -2.8117524 -3.9469547 -2.1913021 -2.2970004 -389.24917 0 1321100 -389.24917 -389.24917 -0.34803781 -0.43878725 -0.26644303 -0.33888314 -389.24917 0 1321200 -389.24917 -389.24917 -0.035018108 -0.10461514 0.0020709179 -0.0025101046 -389.24917 0 1321300 -389.24917 -389.24917 -0.040060504 0.025296827 -0.011360393 -0.13411795 -389.24917 0 1321400 -389.24917 -389.24917 -0.0025549534 -0.0018365111 -0.0021000718 -0.0037282772 -389.24917 0 1321500 -389.24917 -389.24917 -0.00021286556 -0.00027238367 -0.00028782657 -7.8386434e-05 -389.24917 0 1321510 -389.24917 -389.24917 2.422648e-06 8.3305608e-06 2.7158261e-06 -3.778443e-06 -389.24917 0 Loop time of 0.806682 on 1 procs for 844 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243138721 -389.249170155 -389.249170155 Force two-norm initial, final = 0.852485 3.3147e-08 Force max component initial, final = 0.810407 9.89656e-09 Final line search alpha, max atom move = 1 9.89656e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62864 | 0.62864 | 0.62864 | 0.0 | 77.93 Neigh | 0.072526 | 0.072526 | 0.072526 | 0.0 | 8.99 Comm | 0.020369 | 0.020369 | 0.020369 | 0.0 | 2.53 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.09 Other | | 0.08422 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321510 -389.33583 -389.33583 -204.52111 -49.260191 -18.369946 -545.93318 -389.33583 0 1321600 -389.34017 -389.34017 8.0741574 10.367108 9.3735618 4.4818026 -389.34017 0 1321700 -389.34023 -389.34023 -4.7348131 -8.4572211 -3.9511287 -1.7960896 -389.34023 0 1321800 -389.34024 -389.34024 0.16452712 0.53132576 -0.10103783 0.063293437 -389.34024 0 1321900 -389.34024 -389.34024 -0.60114037 -0.56971144 -0.72260539 -0.51110429 -389.34024 0 1322000 -389.34024 -389.34024 -0.0067690205 -0.0024135987 0.050548122 -0.068441585 -389.34024 0 1322100 -389.34024 -389.34024 -0.0029298517 -0.0043262541 0.00077624617 -0.0052395473 -389.34024 0 1322200 -389.34024 -389.34024 -0.0017481961 -0.0043398512 -0.00056662506 -0.00033811204 -389.34024 0 1322300 -389.34024 -389.34024 0.00079370114 -0.0016946445 0.0016796562 0.0023960917 -389.34024 0 1322400 -389.34024 -389.34024 0.00010714699 0.00012373791 4.3387301e-05 0.00015431577 -389.34024 0 1322500 -389.34024 -389.34024 5.7132115e-07 1.5490298e-06 -6.4653004e-07 8.1146363e-07 -389.34024 0 1322580 -389.34024 -389.34024 -2.639152e-08 -5.4898781e-08 -8.5376953e-09 -1.5738083e-08 -389.34024 0 Loop time of 1.02726 on 1 procs for 1070 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335830003 -389.340239753 -389.340239753 Force two-norm initial, final = 0.689098 7.6956e-11 Force max component initial, final = 0.648649 6.51988e-11 Final line search alpha, max atom move = 1 6.51988e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82857 | 0.82857 | 0.82857 | 0.0 | 80.66 Neigh | 0.04985 | 0.04985 | 0.04985 | 0.0 | 4.85 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 2.38 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.09 Other | | 0.1232 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 122 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322580 -389.40978 -389.40978 -194.12021 -112.09233 -67.160313 -403.10797 -389.40978 0 1322600 -389.41257 -389.41257 -32.329015 -13.618342 -21.79559 -61.573112 -389.41257 0 1322700 -389.41277 -389.41277 1.8736823 2.0869143 1.8369467 1.6971859 -389.41277 0 1322800 -389.41278 -389.41278 1.381782 -0.39537695 3.585347 0.95537582 -389.41278 0 1322900 -389.41278 -389.41278 0.12121448 0.15073346 0.21513757 -0.0022275787 -389.41278 0 1323000 -389.41279 -389.41279 0.073361097 0.12647124 0.065258921 0.028353136 -389.41279 0 1323100 -389.41279 -389.41279 0.021920232 0.0066600896 0.04645357 0.012647037 -389.41279 0 1323200 -389.41279 -389.41279 0.0083509176 0.012966834 -0.0038496522 0.015935571 -389.41279 0 1323300 -389.41279 -389.41279 0.065305324 0.041723587 0.083682422 0.070509965 -389.41279 0 1323379 -389.41279 -389.41279 3.0090947e-05 -0.00030589657 -0.0001592087 0.00055537812 -389.41279 0 Loop time of 0.747567 on 1 procs for 799 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40977522 -389.412785037 -389.412785037 Force two-norm initial, final = 0.538972 1.43782e-06 Force max component initial, final = 0.478807 6.59732e-07 Final line search alpha, max atom move = 1 6.59732e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57799 | 0.57799 | 0.57799 | 0.0 | 77.32 Neigh | 0.019311 | 0.019311 | 0.019311 | 0.0 | 2.58 Comm | 0.034167 | 0.034167 | 0.034167 | 0.0 | 4.57 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.10 Other | | 0.1152 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323379 -389.45637 -389.45637 -97.382063 -49.474972 -51.908473 -190.76274 -389.45637 0 1323400 -389.45748 -389.45748 16.972906 32.808661 8.7066483 9.4034085 -389.45748 0 1323500 -389.45755 -389.45755 -0.87714403 -1.4435935 3.0971128 -4.2849514 -389.45755 0 1323600 -389.45755 -389.45755 -0.085759821 -0.081597349 -0.064037233 -0.11164488 -389.45755 0 1323700 -389.45755 -389.45755 -0.056619784 -0.037417869 -0.045825031 -0.086616452 -389.45755 0 1323800 -389.45755 -389.45755 -0.31533903 -0.2809386 -0.35159367 -0.31348481 -389.45755 0 1323900 -389.45755 -389.45755 0.00043011839 -0.00061737977 0.00089552466 0.0010122103 -389.45755 0 1324000 -389.45755 -389.45755 2.1736128e-05 1.8827117e-05 2.8430215e-05 1.7951053e-05 -389.45755 0 1324100 -389.45755 -389.45755 9.5833752e-08 -9.1081933e-07 1.084331e-06 1.1398956e-07 -389.45755 0 1324200 -389.45755 -389.45755 8.2875728e-09 1.4088316e-08 -3.5272893e-09 1.4301691e-08 -389.45755 0 1324243 -389.45755 -389.45755 -9.6569162e-08 -9.407883e-08 -1.0614675e-07 -8.9481903e-08 -389.45755 0 Loop time of 1.15567 on 1 procs for 864 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456372801 -389.457545498 -389.457545498 Force two-norm initial, final = 0.271954 1.998e-10 Force max component initial, final = 0.226525 1.26029e-10 Final line search alpha, max atom move = 1 1.26029e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96341 | 0.96341 | 0.96341 | 0.0 | 83.36 Neigh | 0.014924 | 0.014924 | 0.014924 | 0.0 | 1.29 Comm | 0.050525 | 0.050525 | 0.050525 | 0.0 | 4.37 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.08 Other | | 0.1258 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324243 -389.46947 -389.46947 6.8695606 52.351557 1.4780997 -33.220975 -389.46947 0 1324300 -389.4695 -389.4695 3.1599433 2.4208092 4.2629137 2.7961069 -389.4695 0 1324400 -389.4695 -389.4695 -0.043832979 -0.085469635 0.043022754 -0.089052055 -389.4695 0 1324500 -389.4695 -389.4695 -0.1071071 -0.13069803 -0.043916413 -0.14670685 -389.4695 0 1324600 -389.4695 -389.4695 -0.033025343 0.033423095 -0.15469482 0.022195697 -389.4695 0 1324700 -389.4695 -389.4695 0.00060303145 0.00068719256 0.00051685286 0.00060504892 -389.4695 0 1324800 -389.4695 -389.4695 1.9238806e-05 2.3997484e-05 1.8358734e-05 1.53602e-05 -389.4695 0 1324813 -389.4695 -389.4695 -8.5656917e-07 -1.0520003e-05 2.043186e-06 5.9071095e-06 -389.4695 0 Loop time of 0.608951 on 1 procs for 570 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 = -389.469473695 -389.469501886 -389.469501886 Force two-norm initial, final = 0.0756559 1.83816e-08 Force max component initial, final = 0.0621567 1.24894e-08 Final line search alpha, max atom move = 1 1.24894e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54488 | 0.54488 | 0.54488 | 0.0 | 89.48 Neigh | 0.0028989 | 0.0028989 | 0.0028989 | 0.0 | 0.48 Comm | 0.011354 | 0.011354 | 0.011354 | 0.0 | 1.86 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.09 Other | | 0.04919 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 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 : 1324813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324813 -389.44644 -389.44644 24.07874 64.640045 -28.775662 36.371836 -389.44644 0 1324900 -389.44698 -389.44698 -1.6380272 -2.4257108 -1.8034123 -0.68495845 -389.44698 0 1325000 -389.44698 -389.44698 -0.6322575 -0.6437083 -1.4034791 0.15041489 -389.44698 0 1325100 -389.44698 -389.44698 -0.5333903 -0.17017526 -0.91682062 -0.51317502 -389.44698 0 1325200 -389.44698 -389.44698 0.080191851 0.089913356 0.058577399 0.0920848 -389.44698 0 1325300 -389.44698 -389.44698 0.00012469036 -0.00023432144 0.00059008644 1.8306092e-05 -389.44698 0 1325400 -389.44698 -389.44698 1.0271732e-05 -1.8342116e-05 2.9487182e-05 1.967013e-05 -389.44698 0 1325500 -389.44698 -389.44698 5.9893704e-08 2.185063e-07 2.9671431e-08 -6.8496623e-08 -389.44698 0 1325600 -389.44698 -389.44698 3.5246812e-09 1.4614536e-08 -1.8119821e-09 -2.2285102e-09 -389.44698 0 1325647 -389.44698 -389.44698 -3.7886963e-09 -5.8042311e-09 -2.835101e-10 -5.2783477e-09 -389.44698 0 Loop time of 0.853321 on 1 procs for 834 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 = -389.446435658 -389.446981242 -389.446981242 Force two-norm initial, final = 0.137388 1.37431e-11 Force max component initial, final = 0.0767468 6.89118e-12 Final line search alpha, max atom move = 1 6.89118e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73523 | 0.73523 | 0.73523 | 0.0 | 86.16 Neigh | 0.003149 | 0.003149 | 0.003149 | 0.0 | 0.37 Comm | 0.04506 | 0.04506 | 0.04506 | 0.0 | 5.28 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.04 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.09 Other | | 0.06876 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1325647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325647 -389.39334 -389.39334 125.87883 88.055834 7.001516 282.57913 -389.39334 0 1325700 -389.39528 -389.39528 -11.189931 -8.1416468 -45.366156 19.938009 -389.39528 0 1325800 -389.39532 -389.39532 -3.3230159 -3.5550816 -2.9666903 -3.4472757 -389.39532 0 1325900 -389.39532 -389.39532 -0.24448171 -0.42426457 0.22083466 -0.53001522 -389.39532 0 1326000 -389.39532 -389.39532 0.19135557 0.15268463 0.39800904 0.023373041 -389.39532 0 1326100 -389.39532 -389.39532 0.0020282902 -0.0084943659 0.0070044171 0.0075748194 -389.39532 0 1326139 -389.39532 -389.39532 -0.0018539766 -0.0025649829 -0.0013450253 -0.0016519215 -389.39532 0 Loop time of 0.737591 on 1 procs for 492 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393343023 -389.395316828 -389.395316828 Force two-norm initial, final = 0.393615 7.54279e-06 Force max component initial, final = 0.335514 3.04603e-06 Final line search alpha, max atom move = 1 3.04603e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65932 | 0.65932 | 0.65932 | 0.0 | 89.39 Neigh | 0.013682 | 0.013682 | 0.013682 | 0.0 | 1.85 Comm | 0.011772 | 0.011772 | 0.011772 | 0.0 | 1.60 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.07 Other | | 0.05222 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326139 -389.31832 -389.31832 177.96699 52.996508 50.20357 430.70089 -389.31832 0 1326200 -389.32145 -389.32145 -24.167051 -0.85781323 -42.435564 -29.207775 -389.32145 0 1326300 -389.32154 -389.32154 -0.39399693 0.18368235 -0.81118252 -0.55449061 -389.32154 0 1326400 -389.32154 -389.32154 0.11471442 0.053815366 0.046179193 0.24414871 -389.32154 0 1326500 -389.32154 -389.32154 -0.016681686 -0.020573 -0.0080393538 -0.021432704 -389.32154 0 1326600 -389.32154 -389.32154 0.00065102767 -0.0021020154 0.01077383 -0.0067187316 -389.32154 0 1326700 -389.32154 -389.32154 -0.0055713448 -0.024952514 0.032343755 -0.024105275 -389.32154 0 1326800 -389.32154 -389.32154 -0.010978069 -0.015079841 -0.011040942 -0.006813426 -389.32154 0 1326900 -389.32154 -389.32154 -1.2319443e-05 -0.00018666037 -0.00053488707 0.00068458911 -389.32154 0 1327000 -389.32154 -389.32154 -0.00012490282 -0.00015474683 -0.00012707527 -9.2886362e-05 -389.32154 0 1327100 -389.32154 -389.32154 6.4747815e-06 3.2164021e-06 -2.559843e-06 1.8767785e-05 -389.32154 0 1327200 -389.32154 -389.32154 3.1647032e-07 3.5190727e-07 2.2855142e-07 3.6895226e-07 -389.32154 0 1327300 -389.32154 -389.32154 2.4538166e-08 2.7717624e-08 2.6889051e-08 1.9007823e-08 -389.32154 0 1327358 -389.32154 -389.32154 3.5238013e-09 4.5805771e-09 4.2558216e-09 1.7350051e-09 -389.32154 0 Loop time of 1.02905 on 1 procs for 1219 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 = -389.318322955 -389.321539923 -389.321539923 Force two-norm initial, final = 0.563258 8.66269e-12 Force max component initial, final = 0.511467 5.4414e-12 Final line search alpha, max atom move = 1 5.4414e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85985 | 0.85985 | 0.85985 | 0.0 | 83.56 Neigh | 0.030511 | 0.030511 | 0.030511 | 0.0 | 2.96 Comm | 0.042655 | 0.042655 | 0.042655 | 0.0 | 4.15 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.11 Other | | 0.09473 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327358 -389.22997 -389.22997 210.80567 34.490675 68.930736 528.99561 -389.22997 0 1327400 -389.23394 -389.23394 -66.564144 -52.991973 -44.926462 -101.774 -389.23394 0 1327500 -389.23414 -389.23414 2.2062459 0.5809393 -0.62081345 6.6586117 -389.23414 0 1327600 -389.23415 -389.23415 -2.7708763 -1.7693189 -3.3214046 -3.2219052 -389.23415 0 1327700 -389.23415 -389.23415 -0.0016973836 -0.048656777 0.016274676 0.02728995 -389.23415 0 1327800 -389.23415 -389.23415 0.017742616 0.022048393 0.0189848 0.012194656 -389.23415 0 1327900 -389.23415 -389.23415 1.3531989e-05 -2.878323e-05 -5.2620227e-06 7.4641221e-05 -389.23415 0 1327919 -389.23415 -389.23415 -0.00050781019 -0.00068670734 -0.00045090375 -0.00038581948 -389.23415 0 Loop time of 0.84945 on 1 procs for 561 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.229974658 -389.2341478 -389.2341478 Force two-norm initial, final = 0.679741 1.07922e-06 Force max component initial, final = 0.628345 8.16032e-07 Final line search alpha, max atom move = 1 8.16032e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67647 | 0.67647 | 0.67647 | 0.0 | 79.64 Neigh | 0.05611 | 0.05611 | 0.05611 | 0.0 | 6.61 Comm | 0.030235 | 0.030235 | 0.030235 | 0.0 | 3.56 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.07 Other | | 0.08595 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327919 -389.1375 -389.1375 242.11816 55.787391 88.608655 581.95844 -389.1375 0 1328000 -389.14205 -389.14205 5.030804 2.3345942 5.1005697 7.6572481 -389.14205 0 1328100 -389.14213 -389.14213 -0.64470813 -1.4061561 -0.48396455 -0.044003741 -389.14213 0 1328200 -389.14213 -389.14213 -0.16521588 -0.13713139 -0.14596471 -0.21255153 -389.14213 0 1328300 -389.14213 -389.14213 0.059154992 0.055246373 0.058892566 0.063326038 -389.14213 0 1328400 -389.14213 -389.14213 0.002139044 -0.00015169244 0.0083085908 -0.0017397663 -389.14213 0 1328500 -389.14213 -389.14213 9.3580935e-05 -0.0001292932 0.00010657356 0.00030346245 -389.14213 0 1328581 -389.14213 -389.14213 -4.686375e-05 5.9411433e-06 -0.00012576519 -2.07672e-05 -389.14213 0 Loop time of 0.613347 on 1 procs for 662 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137502057 -389.142133756 -389.142133756 Force two-norm initial, final = 0.745322 1.51871e-07 Force max component initial, final = 0.691466 1.49488e-07 Final line search alpha, max atom move = 1 1.49488e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47068 | 0.47068 | 0.47068 | 0.0 | 76.74 Neigh | 0.038714 | 0.038714 | 0.038714 | 0.0 | 6.31 Comm | 0.044178 | 0.044178 | 0.044178 | 0.0 | 7.20 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.05904 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328581 -389.04955 -389.04955 290.99827 142.56991 119.66918 610.75573 -389.04955 0 1328600 -389.0538 -389.0538 -39.277579 -7.754266 -3.2301047 -106.84837 -389.0538 0 1328700 -389.05453 -389.05453 -29.546227 -30.730759 -32.974419 -24.933502 -389.05453 0 1328800 -389.05454 -389.05454 1.6819308 1.0121406 1.6511054 2.3825463 -389.05454 0 1328900 -389.05454 -389.05454 -0.24633088 -0.20996273 -0.24789536 -0.28113455 -389.05454 0 1329000 -389.05454 -389.05454 0.030920983 0.066420395 0.08775773 -0.061415175 -389.05454 0 1329100 -389.05454 -389.05454 -0.0047537712 -0.0050656353 -0.00451143 -0.0046842483 -389.05454 0 1329200 -389.05454 -389.05454 2.1009038e-06 6.0513125e-06 -1.3237906e-05 1.3489305e-05 -389.05454 0 1329300 -389.05454 -389.05454 7.5766761e-06 8.2317129e-06 8.1767416e-06 6.3215738e-06 -389.05454 0 1329400 -389.05454 -389.05454 1.3549449e-09 4.3387882e-08 -5.2777657e-08 1.345461e-08 -389.05454 0 1329426 -389.05454 -389.05454 -1.6803653e-09 -2.8050726e-10 -4.9011894e-10 -4.2704697e-09 -389.05454 0 Loop time of 1.04524 on 1 procs for 845 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049549921 -389.054541054 -389.054541054 Force two-norm initial, final = 0.797344 1.67661e-11 Force max component initial, final = 0.725949 5.07567e-12 Final line search alpha, max atom move = 1 5.07567e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8699 | 0.8699 | 0.8699 | 0.0 | 83.23 Neigh | 0.043265 | 0.043265 | 0.043265 | 0.0 | 4.14 Comm | 0.020073 | 0.020073 | 0.020073 | 0.0 | 1.92 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.07 Other | | 0.111 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 127 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329426 -388.97535 -388.97535 310.25104 207.69457 132.12644 590.93211 -388.97535 0 1329500 -388.97995 -388.97995 -20.749504 -32.687035 10.653025 -40.214503 -388.97995 0 1329600 -388.98011 -388.98011 -2.5845681 0.24452074 -4.9146716 -3.0835534 -388.98011 0 1329700 -388.98011 -388.98011 -0.040125509 -0.012408797 -0.035942865 -0.072024866 -388.98011 0 1329800 -388.98011 -388.98011 -0.0046698794 0.13183026 -0.17717234 0.031332445 -388.98011 0 1329900 -388.98011 -388.98011 -0.081920898 -0.11444793 -0.058707315 -0.072607453 -388.98011 0 1330000 -388.98011 -388.98011 0.0027024386 -0.0030254509 0.010285374 0.00084739294 -388.98011 0 1330100 -388.98011 -388.98011 0.0027703627 -0.00014528025 0.0048523296 0.0036040388 -388.98011 0 1330138 -388.98011 -388.98011 0.0018440752 0.001907778 0.0018722376 0.0017522099 -388.98011 0 Loop time of 1.0097 on 1 procs for 712 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.975347261 -388.980110017 -388.980110017 Force two-norm initial, final = 0.792796 4.12437e-06 Force max component initial, final = 0.702724 2.26973e-06 Final line search alpha, max atom move = 1 2.26973e-06 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83547 | 0.83547 | 0.83547 | 0.0 | 82.74 Neigh | 0.055087 | 0.055087 | 0.055087 | 0.0 | 5.46 Comm | 0.016584 | 0.016584 | 0.016584 | 0.0 | 1.64 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.06 Other | | 0.1018 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330138 -388.91796 -388.91796 201.27309 48.963824 83.958959 470.89648 -388.91796 0 1330200 -388.9208 -388.9208 -3.0996352 -3.8309852 1.3704357 -6.8383561 -388.9208 0 1330300 -388.92103 -388.92103 4.7376379 5.1316958 4.8476423 4.2335756 -388.92103 0 1330400 -388.92105 -388.92105 -1.5845107 -2.0578951 -1.9910166 -0.70462033 -388.92105 0 1330500 -388.92105 -388.92105 -0.5437728 -0.63577703 -0.46268658 -0.5328548 -388.92105 0 1330600 -388.92105 -388.92105 0.034931949 -0.23771557 0.25150674 0.091004685 -388.92105 0 1330700 -388.92105 -388.92105 -0.0019486615 0.021055573 0.02905353 -0.055955088 -388.92105 0 1330800 -388.92105 -388.92105 0.10445542 0.083356614 0.16808011 0.061929547 -388.92105 0 1330900 -388.92105 -388.92105 0.0066971819 -0.028964224 0.021240693 0.027815077 -388.92105 0 1331000 -388.92105 -388.92105 -0.00039252723 -0.00019668637 -0.00059918592 -0.00038170939 -388.92105 0 1331100 -388.92105 -388.92105 3.4305473e-06 4.037085e-06 -7.4199942e-06 1.3674551e-05 -388.92105 0 1331112 -388.92105 -388.92105 5.4396348e-07 3.4310229e-07 -2.211307e-06 3.5000952e-06 -388.92105 0 Loop time of 1.03386 on 1 procs for 974 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.917962193 -388.921045759 -388.921045759 Force two-norm initial, final = 0.595647 5.07746e-09 Force max component initial, final = 0.560297 4.16385e-09 Final line search alpha, max atom move = 1 4.16385e-09 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80122 | 0.80122 | 0.80122 | 0.0 | 77.50 Neigh | 0.083026 | 0.083026 | 0.083026 | 0.0 | 8.03 Comm | 0.038373 | 0.038373 | 0.038373 | 0.0 | 3.71 Output | 0.016808 | 0.016808 | 0.016808 | 0.0 | 1.63 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.08 Other | | 0.09358 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331112 -388.87209 -388.87209 152.83895 25.973241 53.007174 379.53643 -388.87209 0 1331200 -388.87422 -388.87422 -12.190423 -21.28689 2.0723169 -17.356697 -388.87422 0 1331300 -388.87428 -388.87428 -0.30506329 -0.66107191 -0.47099271 0.21687476 -388.87428 0 1331400 -388.87428 -388.87428 -0.15604036 0.022161916 -0.31888753 -0.17139547 -388.87428 0 1331500 -388.87428 -388.87428 0.03872803 0.067106794 0.025431471 0.023645825 -388.87428 0 1331600 -388.87428 -388.87428 0.11813615 0.21946374 0.065263231 0.069681471 -388.87428 0 1331700 -388.87428 -388.87428 0.0081950314 -0.027949895 0.019846603 0.032688385 -388.87428 0 1331800 -388.87428 -388.87428 0.027809199 0.030821974 0.029972964 0.02263266 -388.87428 0 1331900 -388.87428 -388.87428 0.00019225049 -0.00078509655 0.0011752699 0.00018657813 -388.87428 0 1332000 -388.87428 -388.87428 1.701935e-05 2.1756516e-05 1.2829414e-05 1.647212e-05 -388.87428 0 1332100 -388.87428 -388.87428 1.6802583e-07 -5.7756555e-07 1.2169523e-06 -1.3530929e-07 -388.87428 0 1332200 -388.87428 -388.87428 2.1248933e-09 -1.2482162e-09 7.8520854e-09 -2.2918911e-10 -388.87428 0 1332227 -388.87428 -388.87428 1.4639481e-10 2.3245799e-10 -5.8301775e-09 6.0369039e-09 -388.87428 0 Loop time of 1.80094 on 1 procs for 1115 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872088085 -388.874278485 -388.874278485 Force two-norm initial, final = 0.474065 1.08769e-11 Force max component initial, final = 0.451783 7.18471e-12 Final line search alpha, max atom move = 1 7.18471e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5371 | 1.5371 | 1.5371 | 0.0 | 85.35 Neigh | 0.041579 | 0.041579 | 0.041579 | 0.0 | 2.31 Comm | 0.057056 | 0.057056 | 0.057056 | 0.0 | 3.17 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.07 Other | | 0.1637 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332227 -388.84184 -388.84184 192.77522 165.77032 50.591986 361.96336 -388.84184 0 1332300 -388.8435 -388.8435 3.9859452 2.7550745 2.8039301 6.3988309 -388.8435 0 1332400 -388.84358 -388.84358 0.19573311 -1.1706846 0.62550246 1.1323815 -388.84358 0 1332500 -388.84358 -388.84358 0.0069000117 0.061631143 -0.013347408 -0.0275837 -388.84358 0 1332600 -388.84358 -388.84358 1.1716689e-05 -0.0005461518 0.00067530785 -9.4005985e-05 -388.84358 0 1332700 -388.84358 -388.84358 7.2613822e-07 -2.3167857e-05 1.3249596e-05 1.2096676e-05 -388.84358 0 1332798 -388.84358 -388.84358 3.9423264e-09 1.6894511e-08 1.1113024e-08 -1.6180555e-08 -388.84358 0 Loop time of 1.04832 on 1 procs for 571 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.841837399 -388.843581251 -388.843581251 Force two-norm initial, final = 0.489434 4.63057e-11 Force max component initial, final = 0.43104 2.01236e-11 Final line search alpha, max atom move = 1 2.01236e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78243 | 0.78243 | 0.78243 | 0.0 | 74.64 Neigh | 0.091568 | 0.091568 | 0.091568 | 0.0 | 8.73 Comm | 0.034036 | 0.034036 | 0.034036 | 0.0 | 3.25 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.07 Other | | 0.1395 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 104 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332798 -388.82946 -388.82946 122.68842 241.47062 9.6614085 116.93325 -388.82946 0 1332800 -388.8295 -388.8295 -10.696091 -26.450335 4.6957345 -10.333672 -388.8295 0 1332900 -388.82989 -388.82989 0.096771342 -0.080669842 0.020096028 0.35088784 -388.82989 0 1333000 -388.82989 -388.82989 0.12067934 -0.39978088 0.757719 0.0040999016 -388.82989 0 1333100 -388.82989 -388.82989 -0.00071254456 -0.00034922025 0.00093750023 -0.0027259136 -388.82989 0 1333200 -388.82989 -388.82989 -0.0023100457 -0.0029238555 -0.0015929437 -0.0024133379 -388.82989 0 1333300 -388.82989 -388.82989 -2.8406419e-05 -2.6888606e-05 -2.9966522e-05 -2.836413e-05 -388.82989 0 1333400 -388.82989 -388.82989 -2.6681972e-06 -3.8842071e-06 -2.9460926e-06 -1.174292e-06 -388.82989 0 1333491 -388.82989 -388.82989 -8.924617e-09 -1.8716002e-08 -4.3618343e-09 -3.6960149e-09 -388.82989 0 Loop time of 1.11706 on 1 procs for 693 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.829461224 -388.829894269 -388.829894269 Force two-norm initial, final = 0.325834 3.91883e-11 Force max component initial, final = 0.287666 2.22954e-11 Final line search alpha, max atom move = 1 2.22954e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98271 | 0.98271 | 0.98271 | 0.0 | 87.97 Neigh | 0.03072 | 0.03072 | 0.03072 | 0.0 | 2.75 Comm | 0.017955 | 0.017955 | 0.017955 | 0.0 | 1.61 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.07 Other | | 0.08472 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333491 -388.8281 -388.8281 -24.516819 2.0010794 -17.110246 -58.441291 -388.8281 0 1333500 -388.8281 -388.8281 21.176217 12.235499 32.457524 18.835628 -388.8281 0 1333600 -388.82811 -388.82811 0.08383551 -0.059566999 0.20217941 0.10889412 -388.82811 0 1333700 -388.82811 -388.82811 0.086085767 0.34858546 -0.1911817 0.10085354 -388.82811 0 1333800 -388.82811 -388.82811 0.072000677 -0.029318236 0.22851839 0.016801872 -388.82811 0 1333900 -388.82811 -388.82811 0.011209869 -0.032093957 0.025795556 0.039928009 -388.82811 0 1334000 -388.82811 -388.82811 5.8924586e-05 -4.4651614e-05 3.232752e-05 0.00018909785 -388.82811 0 1334100 -388.82811 -388.82811 5.7158708e-06 -5.0270485e-06 -4.4650231e-05 6.6824892e-05 -388.82811 0 1334200 -388.82811 -388.82811 -1.9823512e-06 -2.0790994e-06 -5.8613098e-07 -3.2818231e-06 -388.82811 0 1334300 -388.82811 -388.82811 -1.0470744e-07 -1.1922005e-07 -8.9266801e-08 -1.0563547e-07 -388.82811 0 1334307 -388.82811 -388.82811 -2.3874721e-09 3.0667617e-09 -9.3820751e-10 -9.2909705e-09 -388.82811 0 Loop time of 1.09941 on 1 procs for 816 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.828095763 -388.828114962 -388.828114962 Force two-norm initial, final = 0.072871 1.87434e-11 Force max component initial, final = 0.0696364 1.10711e-11 Final line search alpha, max atom move = 1 1.10711e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95376 | 0.95376 | 0.95376 | 0.0 | 86.75 Neigh | 0.0033541 | 0.0033541 | 0.0033541 | 0.0 | 0.31 Comm | 0.045534 | 0.045534 | 0.045534 | 0.0 | 4.14 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.07 Other | | 0.09581 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334307 -388.83671 -388.83671 -133.08118 -156.65171 -42.182643 -200.40918 -388.83671 0 1334400 -388.83719 -388.83719 1.5999367 1.5894315 1.9858918 1.2244867 -388.83719 0 1334500 -388.83721 -388.83721 0.83615567 1.0379516 0.55548563 0.91502973 -388.83721 0 1334600 -388.83721 -388.83721 -0.0020775344 -0.0022177766 -0.0034990511 -0.00051577539 -388.83721 0 1334635 -388.83721 -388.83721 5.1624208e-05 0.00038893682 -0.0018228467 0.0015887825 -388.83721 0 Loop time of 0.47869 on 1 procs for 328 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.836707285 -388.83721032 -388.83721032 Force two-norm initial, final = 0.311842 8.89066e-06 Force max component initial, final = 0.23879 2.17119e-06 Final line search alpha, max atom move = 1 2.17119e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40745 | 0.40745 | 0.40745 | 0.0 | 85.12 Neigh | 0.024793 | 0.024793 | 0.024793 | 0.0 | 5.18 Comm | 0.0082369 | 0.0082369 | 0.0082369 | 0.0 | 1.72 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.06 Other | | 0.03788 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334635 -388.86198 -388.86198 -180.80801 -206.57627 -56.077431 -279.77032 -388.86198 0 1334700 -388.86307 -388.86307 -4.2034877 -19.137969 12.855407 -6.3279011 -388.86307 0 1334800 -388.86311 -388.86311 0.82478411 1.2725361 1.9223372 -0.72052101 -388.86311 0 1334900 -388.86311 -388.86311 0.37691476 1.0298303 0.19564035 -0.094726419 -388.86311 0 1335000 -388.86311 -388.86311 -0.047301272 0.011901132 0.11531288 -0.26911783 -388.86311 0 1335100 -388.86311 -388.86311 -0.014140863 -0.028535592 -0.017522573 0.0036355755 -388.86311 0 1335200 -388.86311 -388.86311 0.00016942725 0.00016159268 0.00010989361 0.00023679546 -388.86311 0 1335300 -388.86311 -388.86311 -2.2723625e-05 1.1774623e-05 -1.736661e-05 -6.2578887e-05 -388.86311 0 1335370 -388.86311 -388.86311 2.888039e-07 -1.21114e-07 8.1700881e-07 1.705169e-07 -388.86311 0 Loop time of 0.642916 on 1 procs for 735 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.861978041 -388.863109038 -388.863109038 Force two-norm initial, final = 0.429828 1.27156e-09 Force max component initial, final = 0.333269 9.72818e-10 Final line search alpha, max atom move = 1 9.72818e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50556 | 0.50556 | 0.50556 | 0.0 | 78.64 Neigh | 0.070101 | 0.070101 | 0.070101 | 0.0 | 10.90 Comm | 0.016839 | 0.016839 | 0.016839 | 0.0 | 2.62 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.10 Other | | 0.04963 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335370 -388.90194 -388.90194 -135.21709 -69.477014 -56.097486 -280.07678 -388.90194 0 1335400 -388.90304 -388.90304 -11.665999 -44.562519 13.40887 -3.8443488 -388.90304 0 1335500 -388.90314 -388.90314 -3.1509946 -5.7722021 -5.9575481 2.2767663 -388.90314 0 1335600 -388.90314 -388.90314 0.065827037 0.14912702 0.038641 0.0097130934 -388.90314 0 1335670 -388.90314 -388.90314 0.012263732 0.047363935 0.0077760203 -0.018348761 -388.90314 0 Loop time of 0.382387 on 1 procs for 300 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 = -388.901939531 -388.903142301 -388.903142301 Force two-norm initial, final = 0.365824 7.75708e-05 Force max component initial, final = 0.333533 5.63929e-05 Final line search alpha, max atom move = 1 5.63929e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.335 | 0.335 | 0.335 | 0.0 | 87.61 Neigh | 0.01963 | 0.01963 | 0.01963 | 0.0 | 5.13 Comm | 0.0076783 | 0.0076783 | 0.0076783 | 0.0 | 2.01 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.07 Other | | 0.01976 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335670 -388.95135 -388.95135 -132.48454 -13.418317 -69.088376 -314.94693 -388.95135 0 1335700 -388.95283 -388.95283 10.616765 29.33297 43.498868 -40.981542 -388.95283 0 1335800 -388.95295 -388.95295 0.35039529 0.8141599 1.3059169 -1.0688909 -388.95295 0 1335900 -388.95295 -388.95295 1.3451121 0.22071804 1.6249589 2.1896595 -388.95295 0 1336000 -388.95295 -388.95295 0.68598887 0.39545163 0.23551013 1.4270048 -388.95295 0 1336100 -388.95295 -388.95295 -0.10015556 -0.26634387 -0.17586437 0.14174155 -388.95295 0 1336200 -388.95295 -388.95295 0.011349452 0.066453097 0.028728313 -0.061133055 -388.95295 0 1336300 -388.95295 -388.95295 -6.1464827e-06 -0.00013790659 3.2275122e-05 8.7192022e-05 -388.95295 0 1336400 -388.95295 -388.95295 -1.2506182e-07 4.1444298e-05 -4.8414075e-05 6.5945917e-06 -388.95295 0 1336500 -388.95295 -388.95295 -3.9464807e-08 -1.8271508e-08 -2.9934002e-08 -7.0188911e-08 -388.95295 0 1336553 -388.95295 -388.95295 -3.8083866e-09 -2.7819605e-09 4.851614e-09 -1.3494813e-08 -388.95295 0 Loop time of 0.883644 on 1 procs for 883 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.95135001 -388.952953306 -388.952953306 Force two-norm initial, final = 0.404792 1.88288e-11 Force max component initial, final = 0.374974 1.60681e-11 Final line search alpha, max atom move = 1 1.60681e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77898 | 0.77898 | 0.77898 | 0.0 | 88.16 Neigh | 0.022771 | 0.022771 | 0.022771 | 0.0 | 2.58 Comm | 0.020005 | 0.020005 | 0.020005 | 0.0 | 2.26 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.10 Other | | 0.06087 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336553 -389.0099 -389.0099 -257.00053 -215.95272 -126.20031 -428.84857 -389.0099 0 1336600 -389.01278 -389.01278 3.2699961 1.5176383 4.9521207 3.3402294 -389.01278 0 1336700 -389.0129 -389.0129 -0.64510728 -4.407943 -1.1493931 3.6220143 -389.0129 0 1336800 -389.0129 -389.0129 0.1686512 0.16523974 0.21363581 0.12707806 -389.0129 0 1336900 -389.0129 -389.0129 0.1571089 0.14085987 0.31547361 0.014993203 -389.0129 0 1337000 -389.0129 -389.0129 -0.00069397279 0.008263079 3.2093605e-05 -0.010377091 -389.0129 0 1337095 -389.0129 -389.0129 0.019383246 0.020428262 0.012783631 0.024937845 -389.0129 0 Loop time of 0.42947 on 1 procs for 542 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009904721 -389.012898462 -389.012898462 Force two-norm initial, final = 0.616201 4.14898e-05 Force max component initial, final = 0.510474 2.96817e-05 Final line search alpha, max atom move = 1 2.96817e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35954 | 0.35954 | 0.35954 | 0.0 | 83.72 Neigh | 0.020203 | 0.020203 | 0.020203 | 0.0 | 4.70 Comm | 0.012691 | 0.012691 | 0.012691 | 0.0 | 2.95 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.12 Other | | 0.03644 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337095 -389.0811 -389.0811 -270.69451 -208.74028 -135.62847 -467.71478 -389.0811 0 1337100 -389.08371 -389.08371 187.31818 142.37737 13.74112 405.83605 -389.08371 0 1337200 -389.08473 -389.08473 -5.3686573 -7.9912069 1.5092442 -9.6240093 -389.08473 0 1337300 -389.08474 -389.08474 -2.4358897 -4.1160128 1.1241552 -4.3158116 -389.08474 0 1337400 -389.08474 -389.08474 -2.8000819 0.42930429 -5.6259252 -3.2036249 -389.08474 0 1337500 -389.08475 -389.08475 -1.280388 -0.54108368 -1.8292504 -1.4708299 -389.08475 0 1337600 -389.08475 -389.08475 -0.51797764 -0.99143057 0.14443261 -0.70693498 -389.08475 0 1337700 -389.08475 -389.08475 -0.27352611 -0.33059559 -0.1754099 -0.31457285 -389.08475 0 1337800 -389.08475 -389.08475 -0.33669508 0.072690829 -0.81017081 -0.27260526 -389.08475 0 1337900 -389.08475 -389.08475 -0.00062409765 -0.00065655625 -0.00063809393 -0.00057764277 -389.08475 0 1338000 -389.08475 -389.08475 -2.3501769e-06 -1.2718863e-05 7.4697854e-05 -6.9029521e-05 -389.08475 0 1338078 -389.08475 -389.08475 9.4800831e-08 3.1859721e-07 -6.8024308e-07 6.4604837e-07 -389.08475 0 Loop time of 1.02245 on 1 procs for 983 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081100398 -389.08474597 -389.08474597 Force two-norm initial, final = 0.660914 1.91476e-09 Force max component initial, final = 0.556519 8.09042e-10 Final line search alpha, max atom move = 1 8.09042e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84982 | 0.84982 | 0.84982 | 0.0 | 83.12 Neigh | 0.048714 | 0.048714 | 0.048714 | 0.0 | 4.76 Comm | 0.022164 | 0.022164 | 0.022164 | 0.0 | 2.17 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.09 Other | | 0.1006 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338078 -389.16001 -389.16001 -322.70972 -175.36435 -119.65483 -673.10999 -389.16001 0 1338100 -389.16512 -389.16512 2.7409108 24.594604 -9.7709492 -6.6009219 -389.16512 0 1338200 -389.16596 -389.16596 -26.192267 -36.692191 -8.8477545 -33.036856 -389.16596 0 1338300 -389.16599 -389.16599 -1.6337686 -0.97039171 -1.6335343 -2.2973797 -389.16599 0 1338400 -389.16599 -389.16599 -1.2506557 -1.4358839 -1.7001567 -0.61592662 -389.16599 0 1338500 -389.166 -389.166 -0.92028416 -1.1186711 -0.77276374 -0.86941758 -389.166 0 1338600 -389.166 -389.166 0.048356092 -0.057884863 0.14816463 0.054788506 -389.166 0 1338700 -389.166 -389.166 -0.0020052274 -0.0023632313 9.0417113e-05 -0.0037428679 -389.166 0 1338800 -389.166 -389.166 1.7657096e-05 -3.1988897e-05 7.1670472e-05 1.3289714e-05 -389.166 0 1338900 -389.166 -389.166 8.446201e-09 2.335217e-07 -2.4391715e-07 3.5734056e-08 -389.166 0 1339000 -389.166 -389.166 2.2391233e-09 1.1116131e-09 2.483781e-09 3.1219756e-09 -389.166 0 1339023 -389.166 -389.166 -2.8415409e-10 1.6504827e-09 -3.5855641e-09 1.0826192e-09 -389.166 0 Loop time of 0.767295 on 1 procs for 945 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.160005318 -389.165995371 -389.165995371 Force two-norm initial, final = 0.86798 5.94219e-12 Force max component initial, final = 0.800591 4.26156e-12 Final line search alpha, max atom move = 1 4.26156e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64027 | 0.64027 | 0.64027 | 0.0 | 83.45 Neigh | 0.03313 | 0.03313 | 0.03313 | 0.0 | 4.32 Comm | 0.022573 | 0.022573 | 0.022573 | 0.0 | 2.94 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.11 Other | | 0.0703 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339023 -389.24759 -389.24759 -288.46684 -102.01176 -93.424044 -669.96471 -389.24759 0 1339100 -389.25297 -389.25297 -14.197326 -15.675299 5.9334672 -32.850147 -389.25297 0 1339200 -389.25314 -389.25314 -0.027519222 -0.70052577 0.32223862 0.29572949 -389.25314 0 1339300 -389.25315 -389.25315 -0.45845129 -0.55545829 -1.3563057 0.53641016 -389.25315 0 1339400 -389.25315 -389.25315 -0.0032161788 -0.0002314455 -0.0033061441 -0.0061109468 -389.25315 0 1339500 -389.25315 -389.25315 -0.0002623032 0.00072625752 -0.00078022196 -0.00073294517 -389.25315 0 1339600 -389.25315 -389.25315 -0.00045545394 -0.00022479032 -0.0014763519 0.00033478044 -389.25315 0 1339700 -389.25315 -389.25315 -6.3117304e-06 -1.7054969e-05 -3.376103e-06 1.4958806e-06 -389.25315 0 1339800 -389.25315 -389.25315 4.3490017e-07 3.622924e-07 4.4448832e-07 4.9791978e-07 -389.25315 0 1339847 -389.25315 -389.25315 2.7055109e-10 -1.1006374e-10 2.9794326e-09 -2.0577156e-09 -389.25315 0 Loop time of 0.671065 on 1 procs for 824 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247589549 -389.253145693 -389.253145693 Force two-norm initial, final = 0.843952 2.16075e-11 Force max component initial, final = 0.796395 4.7051e-12 Final line search alpha, max atom move = 1 4.7051e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56858 | 0.56858 | 0.56858 | 0.0 | 84.73 Neigh | 0.025168 | 0.025168 | 0.025168 | 0.0 | 3.75 Comm | 0.019252 | 0.019252 | 0.019252 | 0.0 | 2.87 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.11 Other | | 0.05716 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339847 -389.33104 -389.33104 -221.28914 -60.563496 -66.63087 -536.67304 -389.33104 0 1339900 -389.33485 -389.33485 -5.6306177 -6.7617599 -4.9185171 -5.211576 -389.33485 0 1340000 -389.33503 -389.33503 -1.2874205 -2.3642147 -0.39074318 -1.1073036 -389.33503 0 1340100 -389.33503 -389.33503 0.98090796 1.4346538 1.1626376 0.34543244 -389.33503 0 1340200 -389.33503 -389.33503 2.8551578 3.7934023 2.2064009 2.5656702 -389.33503 0 1340300 -389.33503 -389.33503 0.12233668 0.10347895 0.38576081 -0.12222973 -389.33503 0 1340400 -389.33503 -389.33503 0.015424732 0.0098858103 0.017594453 0.018793933 -389.33503 0 1340500 -389.33503 -389.33503 0.0011963117 -0.0014730447 0.00089930269 0.0041626771 -389.33503 0 1340600 -389.33503 -389.33503 -4.201831e-08 9.5117664e-07 -1.2404849e-06 1.6325331e-07 -389.33503 0 1340700 -389.33503 -389.33503 -2.3421978e-07 -2.3362486e-07 -2.4727062e-07 -2.2176386e-07 -389.33503 0 1340724 -389.33503 -389.33503 3.5230035e-08 -4.2198071e-08 -8.3290285e-09 1.5621721e-07 -389.33503 0 Loop time of 0.858119 on 1 procs for 877 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33104388 -389.335032643 -389.335032643 Force two-norm initial, final = 0.678851 1.95548e-10 Force max component initial, final = 0.637656 1.85644e-10 Final line search alpha, max atom move = 1 1.85644e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71149 | 0.71149 | 0.71149 | 0.0 | 82.91 Neigh | 0.023633 | 0.023633 | 0.023633 | 0.0 | 2.75 Comm | 0.020392 | 0.020392 | 0.020392 | 0.0 | 2.38 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.09 Other | | 0.1017 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340724 -389.39857 -389.39857 -152.8141 -62.091856 -28.580445 -367.77 -389.39857 0 1340800 -389.40101 -389.40101 -11.613071 -11.524226 -15.35084 -7.9641484 -389.40101 0 1340900 -389.40104 -389.40104 1.4839793 2.0609298 1.2763692 1.1146389 -389.40104 0 1341000 -389.40104 -389.40104 -0.045511545 -0.15110151 -0.15128588 0.16585275 -389.40104 0 1341100 -389.40104 -389.40104 -0.00018161632 0.00045472903 -0.0011290269 0.00012944891 -389.40104 0 1341200 -389.40104 -389.40104 0.00023262358 0.00025076892 0.00024682971 0.00020027211 -389.40104 0 1341300 -389.40104 -389.40104 4.0558034e-06 1.4608649e-05 2.7111524e-06 -5.1523914e-06 -389.40104 0 1341400 -389.40104 -389.40104 3.0829655e-09 4.0273657e-08 4.3705767e-08 -7.4730527e-08 -389.40104 0 1341500 -389.40104 -389.40104 -8.9374307e-09 -4.0879489e-09 -6.1614784e-09 -1.6562865e-08 -389.40104 0 1341528 -389.40104 -389.40104 1.1542527e-09 5.6204885e-10 1.4355186e-09 1.4651906e-09 -389.40104 0 Loop time of 0.567654 on 1 procs for 804 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 = -389.398568361 -389.40103681 -389.40103681 Force two-norm initial, final = 0.476314 3.16599e-12 Force max component initial, final = 0.436829 1.74053e-12 Final line search alpha, max atom move = 1 1.74053e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47235 | 0.47235 | 0.47235 | 0.0 | 83.21 Neigh | 0.021535 | 0.021535 | 0.021535 | 0.0 | 3.79 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 3.20 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.13 Other | | 0.0547 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341528 -389.44198 -389.44198 -63.121923 -27.582996 4.211219 -165.99399 -389.44198 0 1341600 -389.44292 -389.44292 0.54948867 2.4641851 -4.953665 4.137946 -389.44292 0 1341700 -389.44293 -389.44293 0.21840412 0.16359897 0.04124639 0.450367 -389.44293 0 1341800 -389.44293 -389.44293 0.11461625 0.18456099 0.23215089 -0.072863126 -389.44293 0 1341900 -389.44293 -389.44293 0.0076434525 -0.060287698 -0.0040001343 0.08721819 -389.44293 0 1342000 -389.44293 -389.44293 -0.0025043904 -9.2212624e-05 -0.0036958949 -0.0037250638 -389.44293 0 1342100 -389.44293 -389.44293 -0.00012787494 -0.00026799738 -8.9964734e-05 -2.5662706e-05 -389.44293 0 1342137 -389.44293 -389.44293 6.7367723e-05 -0.00028466531 -0.00034494929 0.00083171777 -389.44293 0 Loop time of 0.415843 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 = -389.441981811 -389.442929302 -389.442929302 Force two-norm initial, final = 0.228961 1.28378e-06 Force max component initial, final = 0.197119 9.87754e-07 Final line search alpha, max atom move = 1 9.87754e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35247 | 0.35247 | 0.35247 | 0.0 | 84.76 Neigh | 0.0094934 | 0.0094934 | 0.0094934 | 0.0 | 2.28 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 3.08 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.14 Other | | 0.04038 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342137 -389.45482 -389.45482 -34.556326 -8.7924617 -33.959179 -60.917337 -389.45482 0 1342200 -389.45488 -389.45488 -1.441639 -4.1103947 -1.2730687 1.0585466 -389.45488 0 1342300 -389.45488 -389.45488 0.01042626 -0.051867551 0.065199147 0.017947184 -389.45488 0 1342400 -389.45488 -389.45488 -0.00021048857 -0.00015992769 -0.00046739552 -4.1424982e-06 -389.45488 0 1342499 -389.45488 -389.45488 -5.5054246e-05 -8.772012e-05 -0.00020282034 0.00012537772 -389.45488 0 Loop time of 0.473787 on 1 procs for 362 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454820016 -389.454880086 -389.454880086 Force two-norm initial, final = 0.0870782 3.16385e-07 Force max component initial, final = 0.0723324 2.4082e-07 Final line search alpha, max atom move = 1 2.4082e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39376 | 0.39376 | 0.39376 | 0.0 | 83.11 Neigh | 0.0067546 | 0.0067546 | 0.0067546 | 0.0 | 1.43 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 4.31 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.07 Other | | 0.05247 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342499 -389.43238 -389.43238 44.633557 72.389732 14.47121 47.039729 -389.43238 0 1342500 -389.43239 -389.43239 -64.819066 -58.690906 -74.685308 -61.080983 -389.43239 0 1342600 -389.43297 -389.43297 -0.058565584 -0.27209678 -0.10048519 0.19688522 -389.43297 0 1342700 -389.43297 -389.43297 0.11453244 0.2335838 -0.029257787 0.13927132 -389.43297 0 1342800 -389.43297 -389.43297 0.067435977 0.087827877 -0.061297042 0.1757771 -389.43297 0 1342900 -389.43297 -389.43297 0.082203676 0.066483024 0.10416502 0.075962983 -389.43297 0 1342944 -389.43297 -389.43297 -0.0053264283 2.4562527e-05 -0.010558265 -0.0054455818 -389.43297 0 Loop time of 0.333238 on 1 procs for 445 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43237948 -389.432969713 -389.432969713 Force two-norm initial, final = 0.147006 1.42206e-05 Force max component initial, final = 0.0859502 1.25365e-05 Final line search alpha, max atom move = 1 1.25365e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28647 | 0.28647 | 0.28647 | 0.0 | 85.97 Neigh | 0.0034516 | 0.0034516 | 0.0034516 | 0.0 | 1.04 Comm | 0.0098832 | 0.0098832 | 0.0098832 | 0.0 | 2.97 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.13 Other | | 0.03292 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 1342944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342944 -389.3762 -389.3762 179.2262 157.20058 50.423626 330.05438 -389.3762 0 1343000 -389.3786 -389.3786 -8.3696131 -33.829538 12.073247 -3.3525479 -389.3786 0 1343100 -389.37862 -389.37862 0.87851512 -0.32469259 1.8132632 1.1469747 -389.37862 0 1343200 -389.37863 -389.37863 -0.39594627 -0.3784933 -0.86871221 0.05936671 -389.37863 0 1343300 -389.37863 -389.37863 -1.7511496 -1.5564979 -1.9380857 -1.7588653 -389.37863 0 1343400 -389.37863 -389.37863 -0.036078444 -0.036223286 -0.020565449 -0.051446599 -389.37863 0 1343500 -389.37863 -389.37863 0.01070601 0.010814943 0.013111669 0.0081914169 -389.37863 0 1343536 -389.37863 -389.37863 -0.0053403293 -0.0047859651 -0.0037422967 -0.0074927262 -389.37863 0 Loop time of 0.547278 on 1 procs for 592 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376204016 -389.378625382 -389.378625382 Force two-norm initial, final = 0.480134 1.66883e-05 Force max component initial, final = 0.3919 8.89682e-06 Final line search alpha, max atom move = 1 8.89682e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47276 | 0.47276 | 0.47276 | 0.0 | 86.38 Neigh | 0.019597 | 0.019597 | 0.019597 | 0.0 | 3.58 Comm | 0.014163 | 0.014163 | 0.014163 | 0.0 | 2.59 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.0401 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343536 -389.29594 -389.29594 181.49141 64.858416 9.0355513 470.58025 -389.29594 0 1343600 -389.29958 -389.29958 2.4587389 6.8026449 -0.61383111 1.1874028 -389.29958 0 1343700 -389.29963 -389.29963 -0.25401171 -0.21547981 -0.41200138 -0.13455395 -389.29963 0 1343800 -389.29963 -389.29963 -0.31326621 -0.41753516 -0.26144841 -0.26081506 -389.29963 0 1343900 -389.29963 -389.29963 -0.0060554713 -0.020525675 0.01731892 -0.014959659 -389.29963 0 1344000 -389.29963 -389.29963 0.02363831 0.033656951 0.01279026 0.02446772 -389.29963 0 1344100 -389.29963 -389.29963 1.6508343e-07 -1.8495921e-06 -1.167651e-05 1.4021352e-05 -389.29963 0 1344200 -389.29963 -389.29963 -5.3207543e-06 7.5336311e-07 -7.8526589e-06 -8.8629672e-06 -389.29963 0 1344300 -389.29963 -389.29963 -4.117149e-08 -4.1730071e-08 -4.1522956e-08 -4.0261443e-08 -389.29963 0 1344362 -389.29963 -389.29963 -3.2202039e-09 -3.8882458e-09 -2.956012e-09 -2.8163541e-09 -389.29963 0 Loop time of 1.07661 on 1 procs for 826 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.295937162 -389.299626013 -389.299626013 Force two-norm initial, final = 0.612051 1.16379e-11 Force max component initial, final = 0.558881 4.61935e-12 Final line search alpha, max atom move = 1 4.61935e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91057 | 0.91057 | 0.91057 | 0.0 | 84.58 Neigh | 0.019874 | 0.019874 | 0.019874 | 0.0 | 1.85 Comm | 0.020596 | 0.020596 | 0.020596 | 0.0 | 1.91 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.08 Other | | 0.1246 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344362 -389.20087 -389.20087 222.41807 36.768322 48.319312 582.16657 -389.20087 0 1344400 -389.2055 -389.2055 -5.8592934 -5.8385741 -7.6857216 -4.0535843 -389.2055 0 1344500 -389.20569 -389.20569 -0.75668777 1.2176578 3.206082 -6.6938031 -389.20569 0 1344600 -389.2057 -389.2057 0.58469447 0.768076 0.78729467 0.19871274 -389.2057 0 1344700 -389.2057 -389.2057 0.075062841 0.0063164963 0.14346473 0.075407293 -389.2057 0 1344800 -389.2057 -389.2057 -0.030902576 -0.027604935 -0.036662959 -0.028439835 -389.2057 0 1344900 -389.2057 -389.2057 -0.010722635 0.01354866 -0.032716556 -0.013000009 -389.2057 0 1344992 -389.2057 -389.2057 -0.0032334311 -0.0042851791 -0.002784942 -0.0026301721 -389.2057 0 Loop time of 0.684352 on 1 procs for 630 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 = -389.200869846 -389.205702086 -389.205702086 Force two-norm initial, final = 0.744032 8.25933e-06 Force max component initial, final = 0.691566 5.09267e-06 Final line search alpha, max atom move = 1 5.09267e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58069 | 0.58069 | 0.58069 | 0.0 | 84.85 Neigh | 0.042487 | 0.042487 | 0.042487 | 0.0 | 6.21 Comm | 0.016314 | 0.016314 | 0.016314 | 0.0 | 2.38 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.04417 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 102 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344992 -389.10048 -389.10048 257.25893 47.898927 78.347346 645.5305 -389.10048 0 1345000 -389.10446 -389.10446 9.2691534 57.106518 39.827264 -69.126322 -389.10446 0 1345100 -389.10595 -389.10595 25.019732 20.881315 25.498725 28.679157 -389.10595 0 1345200 -389.10596 -389.10596 0.044428667 0.0084767281 0.13285308 -0.0080438121 -389.10596 0 1345300 -389.10596 -389.10596 0.056663887 0.34548136 0.011927858 -0.18741755 -389.10596 0 1345400 -389.10596 -389.10596 0.0081991808 -0.0010904347 0.046151724 -0.020463747 -389.10596 0 1345446 -389.10596 -389.10596 -0.00027432367 -0.00034514216 -0.00035175739 -0.00012607145 -389.10596 0 Loop time of 0.369146 on 1 procs for 454 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100478621 -389.10595917 -389.10595917 Force two-norm initial, final = 0.82137 2.37312e-06 Force max component initial, final = 0.767066 6.97466e-07 Final line search alpha, max atom move = 1 6.97466e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28451 | 0.28451 | 0.28451 | 0.0 | 77.07 Neigh | 0.036112 | 0.036112 | 0.036112 | 0.0 | 9.78 Comm | 0.013115 | 0.013115 | 0.013115 | 0.0 | 3.55 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.03 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.13 Other | | 0.03483 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345446 -389.00368 -389.00368 322.23882 148.6557 121.40965 696.65111 -389.00368 0 1345500 -389.00952 -389.00952 14.778754 -40.871627 57.627299 27.58059 -389.00952 0 1345600 -389.00987 -389.00987 -0.023629397 0.40465302 -0.58308721 0.107546 -389.00987 0 1345700 -389.00988 -389.00988 0.020876171 0.06379125 0.30519681 -0.30635955 -389.00988 0 1345800 -389.00988 -389.00988 0.0042636483 -0.018538546 0.051045314 -0.019715824 -389.00988 0 1345900 -389.00988 -389.00988 0.00075640525 0.0017504794 0.00050173704 1.6999349e-05 -389.00988 0 1346000 -389.00988 -389.00988 1.2763883e-06 4.6774201e-05 -9.4605123e-05 5.1660087e-05 -389.00988 0 1346100 -389.00988 -389.00988 4.1420066e-07 3.4920903e-06 -4.5446437e-06 2.2951554e-06 -389.00988 0 1346200 -389.00988 -389.00988 -1.4035946e-08 -3.1619493e-08 -1.8657273e-08 8.1689291e-09 -389.00988 0 1346300 -389.00988 -389.00988 7.2571961e-09 1.1614813e-08 2.8011078e-10 9.8766644e-09 -389.00988 0 1346316 -389.00988 -389.00988 3.9229122e-09 -7.4590083e-09 3.6780554e-09 1.5549689e-08 -389.00988 0 Loop time of 0.757832 on 1 procs for 870 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 = -389.003681974 -389.009875128 -389.009875128 Force two-norm initial, final = 0.901176 2.20778e-11 Force max component initial, final = 0.828125 1.84826e-11 Final line search alpha, max atom move = 1 1.84826e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62839 | 0.62839 | 0.62839 | 0.0 | 82.92 Neigh | 0.02772 | 0.02772 | 0.02772 | 0.0 | 3.66 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 2.86 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.11 Other | | 0.07902 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346316 -389.06676 -389.06676 -144.70225 -28.96971 -36.389347 -368.74768 -389.06676 0 1346400 -389.0687 -389.0687 0.31601348 9.4389175 -4.9529092 -3.5379678 -389.0687 0 1346500 -389.06875 -389.06875 -3.9364871 -3.4532971 -4.4113121 -3.9448519 -389.06875 0 1346600 -389.06875 -389.06875 -0.30606087 -0.30651562 -0.28188348 -0.32978351 -389.06875 0 1346700 -389.06875 -389.06875 -0.042210832 -0.051937836 -0.041297943 -0.033396717 -389.06875 0 1346800 -389.06875 -389.06875 -0.0013410779 -0.001309611 -0.0015250815 -0.0011885411 -389.06875 0 1346900 -389.06875 -389.06875 -6.7691959e-05 -6.6679006e-05 -0.00011059039 -2.5806485e-05 -389.06875 0 1346913 -389.06875 -389.06875 7.2592534e-06 1.5472283e-05 -4.9659558e-06 1.1271433e-05 -389.06875 0 Loop time of 0.779288 on 1 procs for 597 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 = -389.066759689 -389.068746775 -389.068746775 Force two-norm initial, final = 0.462937 5.20491e-08 Force max component initial, final = 0.438571 1.83956e-08 Final line search alpha, max atom move = 1 1.83956e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66975 | 0.66975 | 0.66975 | 0.0 | 85.94 Neigh | 0.023719 | 0.023719 | 0.023719 | 0.0 | 3.04 Comm | 0.015001 | 0.015001 | 0.015001 | 0.0 | 1.93 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.08 Other | | 0.07007 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346913 -388.98112 -388.98112 339.57111 212.90397 156.59724 649.21213 -388.98112 0 1347000 -388.98656 -388.98656 -12.026291 -1.5904209 -4.5191338 -29.96932 -388.98656 0 1347100 -388.98668 -388.98668 -0.11753364 0.10601595 0.91515004 -1.3737669 -388.98668 0 1347200 -388.98668 -388.98668 -0.029924435 -0.039866652 -0.011205164 -0.038701489 -388.98668 0 1347300 -388.98668 -388.98668 0.021904112 0.022739133 0.024354847 0.018618357 -388.98668 0 1347400 -388.98668 -388.98668 -1.027679e-05 3.3542432e-06 1.2219282e-05 -4.6403896e-05 -388.98668 0 1347500 -388.98668 -388.98668 -5.7023182e-06 1.0784464e-05 -4.5020629e-05 1.712921e-05 -388.98668 0 1347600 -388.98668 -388.98668 8.3033254e-08 2.6468216e-08 6.8124849e-08 1.545067e-07 -388.98668 0 1347700 -388.98668 -388.98668 1.9431732e-09 1.377475e-09 2.5199302e-08 -2.0747258e-08 -388.98668 0 1347800 -388.98668 -388.98668 4.1754439e-09 -9.1108251e-11 2.7097895e-09 9.9076505e-09 -388.98668 0 1347856 -388.98668 -388.98668 3.7914675e-09 2.6459158e-09 5.0650612e-09 3.6634254e-09 -388.98668 0 Loop time of 0.862216 on 1 procs for 943 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 = -388.98112341 -388.986681205 -388.986681205 Force two-norm initial, final = 0.868965 1.0809e-11 Force max component initial, final = 0.771922 6.02663e-12 Final line search alpha, max atom move = 1 6.02663e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64472 | 0.64472 | 0.64472 | 0.0 | 74.77 Neigh | 0.090146 | 0.090146 | 0.090146 | 0.0 | 10.46 Comm | 0.022363 | 0.022363 | 0.022363 | 0.0 | 2.59 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.09 Other | | 0.104 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 122 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347856 -388.91683 -388.91683 287.54477 165.86248 123.62767 573.14415 -388.91683 0 1347900 -388.92082 -388.92082 -6.7346277 2.5470911 14.600222 -37.351196 -388.92082 0 1348000 -388.92127 -388.92127 0.55654226 0.28632541 2.5306526 -1.1473513 -388.92127 0 1348100 -388.92128 -388.92128 -0.39451494 -0.15937813 -0.9890303 -0.035136408 -388.92128 0 1348200 -388.92128 -388.92128 -1.2971099 -1.2053717 -1.8264174 -0.85954045 -388.92128 0 1348300 -388.92128 -388.92128 -0.27441508 -0.022271411 -0.57155469 -0.22941914 -388.92128 0 1348400 -388.92128 -388.92128 -0.10755118 -0.091729551 -0.11188623 -0.11903776 -388.92128 0 1348500 -388.92128 -388.92128 -0.11242551 -0.26425783 -0.020793122 -0.052225566 -388.92128 0 1348600 -388.92128 -388.92128 -0.040940914 -0.15819498 -0.071532026 0.10690427 -388.92128 0 1348700 -388.92128 -388.92128 -0.00010476171 0.00089657018 0.00052925403 -0.0017401093 -388.92128 0 1348798 -388.92128 -388.92128 -3.0144454e-06 9.5956271e-06 7.4523005e-06 -2.6091264e-05 -388.92128 0 Loop time of 1.29418 on 1 procs for 942 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.916825602 -388.921279356 -388.921279356 Force two-norm initial, final = 0.752583 5.73326e-08 Force max component initial, final = 0.681876 3.10373e-08 Final line search alpha, max atom move = 1 3.10373e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0163 | 1.0163 | 1.0163 | 0.0 | 78.53 Neigh | 0.10933 | 0.10933 | 0.10933 | 0.0 | 8.45 Comm | 0.02618 | 0.02618 | 0.02618 | 0.0 | 2.02 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.08 Other | | 0.1411 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 150 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348798 -388.866 -388.866 178.77221 27.896924 69.968134 438.45157 -388.866 0 1348800 -388.86615 -388.86615 -27.457107 5.3926152 -3.2682224 -84.495712 -388.86615 0 1348900 -388.86887 -388.86887 -1.0417259 -0.29701191 0.39258178 -3.2207476 -388.86887 0 1349000 -388.8689 -388.8689 1.2285418 2.1031509 1.0291842 0.55329027 -388.8689 0 1349100 -388.8689 -388.8689 -1.1125376 -1.3373144 -0.469227 -1.5310714 -388.8689 0 1349200 -388.8689 -388.8689 -0.00068237134 -0.0005911953 -0.002140888 0.00068496924 -388.8689 0 1349300 -388.8689 -388.8689 -6.7711254e-05 -0.00016968314 0.00091835467 -0.00095180529 -388.8689 0 1349400 -388.8689 -388.8689 -1.8029583e-06 -2.2357805e-06 -5.760969e-06 2.5878745e-06 -388.8689 0 1349404 -388.8689 -388.8689 -6.6996658e-05 -9.1479034e-05 -5.4584863e-05 -5.4926077e-05 -388.8689 0 Loop time of 1.06201 on 1 procs for 606 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.866002086 -388.86890019 -388.86890019 Force two-norm initial, final = 0.549437 1.43895e-07 Force max component initial, final = 0.521919 1.08954e-07 Final line search alpha, max atom move = 1 1.08954e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84261 | 0.84261 | 0.84261 | 0.0 | 79.34 Neigh | 0.09673 | 0.09673 | 0.09673 | 0.0 | 9.11 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 1.75 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.07 Other | | 0.1033 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349404 -388.82907 -388.82907 194.20549 125.31284 61.150821 396.15282 -388.82907 0 1349500 -388.83112 -388.83112 -1.1907811 -3.9778262 -4.6480574 5.0535402 -388.83112 0 1349600 -388.83114 -388.83114 -0.43157906 -0.71639298 -0.36330454 -0.21503966 -388.83114 0 1349700 -388.83114 -388.83114 1.5479401 2.468151 1.6599851 0.51568423 -388.83114 0 1349800 -388.83114 -388.83114 0.0069460349 -0.0057162295 -0.047450385 0.074004719 -388.83114 0 1349847 -388.83114 -388.83114 0.0013306619 -0.010609687 0.0088529155 0.005748757 -388.83114 0 Loop time of 0.782525 on 1 procs for 443 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.829071939 -388.831144001 -388.831144001 Force two-norm initial, final = 0.514278 1.82251e-05 Force max component initial, final = 0.471785 1.26391e-05 Final line search alpha, max atom move = 1 1.26391e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62773 | 0.62773 | 0.62773 | 0.0 | 80.22 Neigh | 0.054063 | 0.054063 | 0.054063 | 0.0 | 6.91 Comm | 0.02961 | 0.02961 | 0.02961 | 0.0 | 3.78 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.07 Other | | 0.0705 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349847 -388.80855 -388.80855 151.10882 255.67904 24.331607 173.31582 -388.80855 0 1349900 -388.80936 -388.80936 2.0112154 2.7902786 2.3823973 0.86097011 -388.80936 0 1350000 -388.80939 -388.80939 0.042046585 -0.30098718 0.19559005 0.23153689 -388.80939 0 1350100 -388.80939 -388.80939 0.066315095 0.25147756 0.03155129 -0.084083571 -388.80939 0 1350200 -388.80939 -388.80939 0.0054003625 -0.016239239 0.01493402 0.017506307 -388.80939 0 1350300 -388.80939 -388.80939 2.2776407e-05 0.00011474734 -0.00018390284 0.00013748471 -388.80939 0 1350390 -388.80939 -388.80939 0.00020199892 0.00043687699 0.00053738645 -0.00036826669 -388.80939 0 Loop time of 0.446774 on 1 procs for 543 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.808552466 -388.80938522 -388.80938522 Force two-norm initial, final = 0.378483 1.0029e-06 Force max component initial, final = 0.304613 6.40526e-07 Final line search alpha, max atom move = 1 6.40526e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37375 | 0.37375 | 0.37375 | 0.0 | 83.66 Neigh | 0.010717 | 0.010717 | 0.010717 | 0.0 | 2.40 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 3.26 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.14 Other | | 0.04699 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350390 -388.80267 -388.80267 29.869365 76.575402 0.26031871 12.772376 -388.80267 0 1350400 -388.80272 -388.80272 -2.0401293 -9.4183121 5.7888766 -2.4909524 -388.80272 0 1350500 -388.80273 -388.80273 -0.021353471 -0.15557904 0.11277597 -0.021257344 -388.80273 0 1350600 -388.80273 -388.80273 0.042208213 0.039588132 0.11965357 -0.032617063 -388.80273 0 1350700 -388.80273 -388.80273 0.10835945 0.13987241 0.10272063 0.082485308 -388.80273 0 1350800 -388.80273 -388.80273 -0.0013587609 0.0012511787 -0.0010610163 -0.0042664452 -388.80273 0 1350900 -388.80273 -388.80273 0.00022349061 0.0011958111 -0.00024371454 -0.00028162472 -388.80273 0 1350994 -388.80273 -388.80273 2.3812315e-05 1.5366776e-05 2.9147057e-05 2.6923111e-05 -388.80273 0 Loop time of 0.948675 on 1 procs for 604 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.802670925 -388.802726672 -388.802726672 Force two-norm initial, final = 0.0959405 5.13184e-08 Force max component initial, final = 0.0912581 3.4739e-08 Final line search alpha, max atom move = 1 3.4739e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80369 | 0.80369 | 0.80369 | 0.0 | 84.72 Neigh | 0.014771 | 0.014771 | 0.014771 | 0.0 | 1.56 Comm | 0.043755 | 0.043755 | 0.043755 | 0.0 | 4.61 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.08 Other | | 0.08563 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350994 -388.80573 -388.80573 -49.9506 -4.5671944 -32.41542 -112.86919 -388.80573 0 1351000 -388.80578 -388.80578 6.0782531 -14.736718 12.535309 20.436169 -388.80578 0 1351100 -388.80585 -388.80585 -2.2979136 -1.8655789 -2.6036825 -2.4244795 -388.80585 0 1351200 -388.80585 -388.80585 -0.37820464 -0.34402333 -0.57705904 -0.21353155 -388.80585 0 1351300 -388.80585 -388.80585 0.053372148 -0.098541326 0.24150487 0.017152895 -388.80585 0 1351400 -388.80585 -388.80585 -0.0094456952 0.044868058 -0.033176552 -0.040028592 -388.80585 0 1351500 -388.80585 -388.80585 -0.00049725302 0.0033329455 -0.00096161162 -0.0038630929 -388.80585 0 1351572 -388.80585 -388.80585 -0.00019868124 0.0011165981 -0.00046409732 -0.0012485445 -388.80585 0 Loop time of 0.972081 on 1 procs for 578 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.805729834 -388.805850897 -388.805850897 Force two-norm initial, final = 0.141711 2.10658e-06 Force max component initial, final = 0.134519 1.48809e-06 Final line search alpha, max atom move = 1 1.48809e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7005 | 0.7005 | 0.7005 | 0.0 | 72.06 Neigh | 0.057607 | 0.057607 | 0.057607 | 0.0 | 5.93 Comm | 0.031317 | 0.031317 | 0.031317 | 0.0 | 3.22 Output | 0.015758 | 0.015758 | 0.015758 | 0.0 | 1.62 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.07 Other | | 0.1663 | | | 17.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351572 -388.82213 -388.82213 -210.55654 -289.75879 -62.991444 -278.91939 -388.82213 0 1351600 -388.82317 -388.82317 -27.325808 -33.491379 -24.558516 -23.92753 -388.82317 0 1351700 -388.82331 -388.82331 1.3996743 2.8585945 0.58500006 0.75542837 -388.82331 0 1351800 -388.82332 -388.82332 -0.4453164 -1.2478302 -0.23513123 0.14701227 -388.82332 0 1351900 -388.82332 -388.82332 -0.082689576 0.39657759 -0.29591646 -0.34872985 -388.82332 0 1352000 -388.82332 -388.82332 0.00012107643 -0.00068179442 0.0010671134 -2.2089696e-05 -388.82332 0 1352100 -388.82332 -388.82332 -1.8879519e-05 3.2966345e-05 -0.00018247229 9.286739e-05 -388.82332 0 1352143 -388.82332 -388.82332 -1.088542e-05 -4.3972408e-07 0.00044754314 -0.00047975967 -388.82332 0 Loop time of 0.832519 on 1 procs for 571 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.82213118 -388.823317195 -388.823317195 Force two-norm initial, final = 0.492558 7.96541e-07 Force max component initial, final = 0.345301 5.71654e-07 Final line search alpha, max atom move = 1 5.71654e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71105 | 0.71105 | 0.71105 | 0.0 | 85.41 Neigh | 0.018007 | 0.018007 | 0.018007 | 0.0 | 2.16 Comm | 0.013524 | 0.013524 | 0.013524 | 0.0 | 1.62 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.07 Other | | 0.08928 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352143 -388.85623 -388.85623 -171.9838 -155.24088 -63.870118 -296.84041 -388.85623 0 1352200 -388.85754 -388.85754 9.0777808 17.751153 18.123936 -8.6417464 -388.85754 0 1352300 -388.85758 -388.85758 -0.073567575 -0.098027326 -0.071941581 -0.050733817 -388.85758 0 1352400 -388.85758 -388.85758 -0.065177296 -0.1930627 0.14331174 -0.14578093 -388.85758 0 1352500 -388.85758 -388.85758 -0.07930267 0.17510558 -0.14787837 -0.26513522 -388.85758 0 1352600 -388.85758 -388.85758 0.0090101476 0.010574018 0.0081855128 0.0082709115 -388.85758 0 1352700 -388.85758 -388.85758 0.00066757366 0.00071000331 0.00077443015 0.00051828751 -388.85758 0 1352702 -388.85758 -388.85758 7.5312338e-05 -0.00023457961 -0.00096406468 0.0014245813 -388.85758 0 Loop time of 0.813353 on 1 procs for 559 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.856234074 -388.857584837 -388.857584837 Force two-norm initial, final = 0.419642 2.12532e-06 Force max component initial, final = 0.353608 1.69699e-06 Final line search alpha, max atom move = 1 1.69699e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66735 | 0.66735 | 0.66735 | 0.0 | 82.05 Neigh | 0.024631 | 0.024631 | 0.024631 | 0.0 | 3.03 Comm | 0.056791 | 0.056791 | 0.056791 | 0.0 | 6.98 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.07 Other | | 0.06392 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352702 -388.90252 -388.90252 -142.50134 -46.861803 -68.571309 -312.07092 -388.90252 0 1352800 -388.90408 -388.90408 7.4974135 10.770359 14.145289 -2.4234075 -388.90408 0 1352900 -388.90409 -388.90409 0.073898363 -0.42523249 0.2011541 0.44577348 -388.90409 0 1353000 -388.90409 -388.90409 -0.041991607 -0.039312261 -0.046431046 -0.040231513 -388.90409 0 1353097 -388.90409 -388.90409 -0.0021758923 -0.0025717625 -0.0031445809 -0.00081133354 -388.90409 0 Loop time of 0.572254 on 1 procs for 395 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.902519765 -388.904085454 -388.904085454 Force two-norm initial, final = 0.403473 5.01895e-06 Force max component initial, final = 0.371643 3.74378e-06 Final line search alpha, max atom move = 1 3.74378e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47318 | 0.47318 | 0.47318 | 0.0 | 82.69 Neigh | 0.02581 | 0.02581 | 0.02581 | 0.0 | 4.51 Comm | 0.022064 | 0.022064 | 0.022064 | 0.0 | 3.86 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.06 Other | | 0.05079 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353097 -388.95722 -388.95722 -176.538 -69.121783 -89.780035 -370.71219 -388.95722 0 1353100 -388.95742 -388.95742 212.07873 104.98655 131.01848 400.23116 -388.95742 0 1353200 -388.95952 -388.95952 -1.4415226 -16.310305 10.858215 1.1275223 -388.95952 0 1353300 -388.95952 -388.95952 0.32644445 -0.19629093 0.48768322 0.68794107 -388.95952 0 1353400 -388.95952 -388.95952 -0.0068137366 0.12540322 -0.05392581 -0.091918623 -388.95952 0 1353497 -388.95952 -388.95952 0.0041335332 0.013800623 -0.0057260304 0.0043260066 -388.95952 0 Loop time of 0.606971 on 1 procs for 400 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.957221246 -388.959524238 -388.959524238 Force two-norm initial, final = 0.485458 3.84119e-05 Force max component initial, final = 0.441372 1.64265e-05 Final line search alpha, max atom move = 1 1.64265e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47146 | 0.47146 | 0.47146 | 0.0 | 77.67 Neigh | 0.067088 | 0.067088 | 0.067088 | 0.0 | 11.05 Comm | 0.027015 | 0.027015 | 0.027015 | 0.0 | 4.45 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.07 Other | | 0.04093 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353497 -389.02341 -389.02341 -295.14617 -262.29946 -142.72769 -480.41134 -389.02341 0 1353500 -389.02383 -389.02383 403.85618 371.36599 208.6756 631.52694 -389.02383 0 1353600 -389.02719 -389.02719 10.47132 -0.28135371 23.35464 8.3406727 -389.02719 0 1353700 -389.02721 -389.02721 -2.2696382 1.9124661 -10.082038 1.3606573 -389.02721 0 1353800 -389.02721 -389.02721 -0.16109063 -0.053711044 -0.16051447 -0.26904636 -389.02721 0 1353900 -389.02721 -389.02721 -0.041389775 -0.041932481 -0.042415584 -0.039821259 -389.02721 0 1354000 -389.02721 -389.02721 -0.036675286 -0.028467193 -0.0479653 -0.033593366 -389.02721 0 1354100 -389.02721 -389.02721 -0.0019707013 -5.0835955e-05 0.0012201959 -0.0070814638 -389.02721 0 1354108 -389.02721 -389.02721 -0.0049305273 -0.035567392 0.026127116 -0.005351306 -389.02721 0 Loop time of 0.858821 on 1 procs for 611 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023411982 -389.027212353 -389.027212353 Force two-norm initial, final = 0.701617 5.52745e-05 Force max component initial, final = 0.571807 4.23229e-05 Final line search alpha, max atom move = 1 4.23229e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67479 | 0.67479 | 0.67479 | 0.0 | 78.57 Neigh | 0.074788 | 0.074788 | 0.074788 | 0.0 | 8.71 Comm | 0.03511 | 0.03511 | 0.03511 | 0.0 | 4.09 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.07 Other | | 0.0734 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354108 -389.10121 -389.10121 -264.51665 -182.05723 -126.29233 -485.20039 -389.10121 0 1354200 -389.10573 -389.10573 -14.268729 -34.426394 -9.8476388 1.4678449 -389.10573 0 1354300 -389.10575 -389.10575 -0.22818472 -0.79901128 -0.5077734 0.62223052 -389.10575 0 1354400 -389.10575 -389.10575 -0.57388591 -1.2077389 -0.17386046 -0.34005834 -389.10575 0 1354500 -389.10575 -389.10575 0.123814 0.12903695 0.11982793 0.12257713 -389.10575 0 1354600 -389.10575 -389.10575 0.0070966288 -0.044395771 0.0063733824 0.059312275 -389.10575 0 1354700 -389.10575 -389.10575 -6.6040753e-07 2.3478514e-05 1.3842812e-06 -2.6844018e-05 -389.10575 0 1354800 -389.10575 -389.10575 1.0088017e-06 -2.339533e-06 1.9540047e-05 -1.4174109e-05 -389.10575 0 1354859 -389.10575 -389.10575 -1.438531e-07 4.5150767e-06 3.4516661e-07 -5.2918026e-06 -389.10575 0 Loop time of 0.732721 on 1 procs for 751 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.101213915 -389.105752846 -389.105752846 Force two-norm initial, final = 0.668317 8.31206e-09 Force max component initial, final = 0.577249 6.29579e-09 Final line search alpha, max atom move = 1 6.29579e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63345 | 0.63345 | 0.63345 | 0.0 | 86.45 Neigh | 0.020302 | 0.020302 | 0.020302 | 0.0 | 2.77 Comm | 0.019062 | 0.019062 | 0.019062 | 0.0 | 2.60 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.11 Other | | 0.05899 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354859 -389.1879 -389.1879 -321.87786 -139.78959 -95.808355 -730.03564 -389.1879 0 1354900 -389.194 -389.194 -26.14902 -32.570509 -17.2483 -28.628251 -389.194 0 1355000 -389.19433 -389.19433 -1.401027 -5.0240946 -1.8570199 2.6780333 -389.19433 0 1355100 -389.19439 -389.19439 1.2924659 1.2963217 1.3363333 1.2447427 -389.19439 0 1355200 -389.19439 -389.19439 0.082036692 -0.35900976 0.23770691 0.36741293 -389.19439 0 1355300 -389.19439 -389.19439 0.050508631 0.097862607 -0.031765279 0.085428563 -389.19439 0 1355400 -389.19439 -389.19439 0.089653553 0.0337297 0.12812615 0.10710481 -389.19439 0 1355500 -389.19439 -389.19439 0.022902578 0.027740714 0.014382061 0.026584958 -389.19439 0 1355600 -389.19439 -389.19439 0.0014450829 -0.00088425657 0.0034056485 0.0018138569 -389.19439 0 1355700 -389.19439 -389.19439 7.3281611e-06 0.00019061818 -0.0001173185 -5.1315202e-05 -389.19439 0 1355766 -389.19439 -389.19439 -4.1348523e-09 -2.8484463e-07 2.7883088e-07 -6.3908075e-09 -389.19439 0 Loop time of 0.834608 on 1 procs for 907 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187903872 -389.194394385 -389.194394385 Force two-norm initial, final = 0.920906 1.48805e-09 Force max component initial, final = 0.8681 3.99301e-10 Final line search alpha, max atom move = 1 3.99301e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66062 | 0.66062 | 0.66062 | 0.0 | 79.15 Neigh | 0.049345 | 0.049345 | 0.049345 | 0.0 | 5.91 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 2.84 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.11 Other | | 0.09993 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355766 -389.27904 -389.27904 -258.64825 -74.351416 -70.438028 -631.1553 -389.27904 0 1355800 -389.28376 -389.28376 -31.622429 -40.589048 -41.093846 -13.184394 -389.28376 0 1355900 -389.28417 -389.28417 0.46271034 -4.1394457 3.7148316 1.8127451 -389.28417 0 1356000 -389.28419 -389.28419 0.17454676 0.086117433 0.62188517 -0.18436231 -389.28419 0 1356100 -389.28419 -389.28419 0.22353286 0.67493046 0.099623952 -0.10395584 -389.28419 0 1356200 -389.28419 -389.28419 -0.15748123 -0.1306286 -0.19864643 -0.14316867 -389.28419 0 1356300 -389.28419 -389.28419 -0.0059507992 -0.0096695803 0.0023106835 -0.010493501 -389.28419 0 1356400 -389.28419 -389.28419 -0.010880641 -0.0015032655 -0.025097409 -0.006041249 -389.28419 0 1356495 -389.28419 -389.28419 2.447586e-05 6.7987327e-06 0.00017628335 -0.00010965451 -389.28419 0 Loop time of 0.748627 on 1 procs for 729 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279043259 -389.284186555 -389.284186555 Force two-norm initial, final = 0.793114 1.3288e-06 Force max component initial, final = 0.750107 3.02641e-07 Final line search alpha, max atom move = 1 3.02641e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6068 | 0.6068 | 0.6068 | 0.0 | 81.05 Neigh | 0.049459 | 0.049459 | 0.049459 | 0.0 | 6.61 Comm | 0.020652 | 0.020652 | 0.020652 | 0.0 | 2.76 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.10 Other | | 0.07086 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356495 -389.36034 -389.36034 -193.36202 -56.307469 -41.664623 -482.11398 -389.36034 0 1356500 -389.36283 -389.36283 -221.28254 -343.73296 -336.51381 16.399151 -389.36283 0 1356600 -389.36388 -389.36388 4.2872874 -0.056080085 8.265192 4.6527502 -389.36388 0 1356700 -389.36389 -389.36389 -0.028740598 -0.43695396 -0.42211758 0.77284975 -389.36389 0 1356800 -389.36389 -389.36389 0.0030246395 -0.028377928 0.0010664293 0.036385417 -389.36389 0 1356900 -389.36389 -389.36389 -3.6541337e-05 -0.00074359277 0.0016640053 -0.0010300365 -389.36389 0 1357000 -389.36389 -389.36389 3.8445472e-09 -8.1502543e-07 1.8660293e-07 6.3995614e-07 -389.36389 0 1357100 -389.36389 -389.36389 1.6476985e-08 1.7854346e-08 4.2588497e-08 -1.1011889e-08 -389.36389 0 1357200 -389.36389 -389.36389 5.8168764e-09 7.2306326e-09 4.8748874e-09 5.3451092e-09 -389.36389 0 1357230 -389.36389 -389.36389 -2.6258331e-09 -5.0131385e-09 -7.1817396e-09 4.3173787e-09 -389.36389 0 Loop time of 0.725279 on 1 procs for 735 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360336311 -389.363885957 -389.363885957 Force two-norm initial, final = 0.612772 1.16486e-11 Force max component initial, final = 0.572748 8.5291e-12 Final line search alpha, max atom move = 1 8.5291e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61596 | 0.61596 | 0.61596 | 0.0 | 84.93 Neigh | 0.020084 | 0.020084 | 0.020084 | 0.0 | 2.77 Comm | 0.018313 | 0.018313 | 0.018313 | 0.0 | 2.52 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.11 Other | | 0.06999 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357230 -389.42178 -389.42178 -120.12961 -51.921876 -6.5945698 -301.87239 -389.42178 0 1357300 -389.4237 -389.4237 0.89229937 -1.8584299 3.3049953 1.2303327 -389.4237 0 1357400 -389.42373 -389.42373 -0.44301948 -0.26458953 -0.92107754 -0.14339138 -389.42373 0 1357500 -389.42373 -389.42373 -0.0040277907 0.0088766177 -0.0055638132 -0.015396177 -389.42373 0 1357600 -389.42373 -389.42373 -0.0011738406 -0.0011430428 -0.0021485879 -0.00022989116 -389.42373 0 1357700 -389.42373 -389.42373 0.00015185288 0.00014803325 0.00015106245 0.00015646295 -389.42373 0 1357800 -389.42373 -389.42373 4.768135e-08 5.3846755e-08 4.1409752e-08 4.7787543e-08 -389.42373 0 1357900 -389.42373 -389.42373 -4.5371595e-08 -5.4683057e-08 -3.165842e-08 -4.9773309e-08 -389.42373 0 1358000 -389.42373 -389.42373 -7.884317e-09 -1.1169936e-09 -1.2382463e-08 -1.0153495e-08 -389.42373 0 1358016 -389.42373 -389.42373 -3.0113402e-09 -1.1449227e-10 -4.8649254e-09 -4.0546031e-09 -389.42373 0 Loop time of 0.742408 on 1 procs for 786 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421778541 -389.423733778 -389.423733778 Force two-norm initial, final = 0.395998 1.07318e-11 Force max component initial, final = 0.358521 5.77654e-12 Final line search alpha, max atom move = 1 5.77654e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6188 | 0.6188 | 0.6188 | 0.0 | 83.35 Neigh | 0.023478 | 0.023478 | 0.023478 | 0.0 | 3.16 Comm | 0.019157 | 0.019157 | 0.019157 | 0.0 | 2.58 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.11 Other | | 0.08002 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358016 -389.45524 -389.45524 -60.576633 -41.664153 -45.680694 -94.385051 -389.45524 0 1358100 -389.45581 -389.45581 -0.25365575 0.43328012 -0.98695832 -0.20728904 -389.45581 0 1358200 -389.45581 -389.45581 -0.025415547 0.0026002607 -0.066941302 -0.011905599 -389.45581 0 1358300 -389.45581 -389.45581 0.00029113834 0.0024561109 -0.0063563982 0.0047737024 -389.45581 0 1358373 -389.45581 -389.45581 -1.6271518e-05 -1.4981831e-05 -1.63259e-05 -1.7506823e-05 -389.45581 0 Loop time of 0.321241 on 1 procs for 357 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 = -389.455237282 -389.455813823 -389.455813823 Force two-norm initial, final = 0.161873 2.86696e-07 Force max component initial, final = 0.112077 6.32303e-08 Final line search alpha, max atom move = 0.5 3.16151e-08 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26702 | 0.26702 | 0.26702 | 0.0 | 83.12 Neigh | 0.017143 | 0.017143 | 0.017143 | 0.0 | 5.34 Comm | 0.0091925 | 0.0091925 | 0.0091925 | 0.0 | 2.86 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.10 Other | | 0.0275 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358373 -389.45503 -389.45503 -20.129089 27.011003 -14.624023 -72.774248 -389.45503 0 1358400 -389.45509 -389.45509 -1.0086063 5.062007 -4.4485653 -3.6392608 -389.45509 0 1358500 -389.4551 -389.4551 0.35137066 -0.85272272 1.7597329 0.14710183 -389.4551 0 1358600 -389.4551 -389.4551 0.48669637 -0.1348616 0.84225016 0.75270054 -389.4551 0 1358700 -389.4551 -389.4551 0.43392524 0.75961788 0.54636782 -0.0042099798 -389.4551 0 1358800 -389.4551 -389.4551 0.37422447 0.39988443 0.34239227 0.38039673 -389.4551 0 1358900 -389.4551 -389.4551 0.00093759216 -0.10898307 -0.031588982 0.14338483 -389.4551 0 1359000 -389.4551 -389.4551 0.079284746 0.057939033 0.10196548 0.077949727 -389.4551 0 1359023 -389.4551 -389.4551 -0.0055681635 0.04164502 -0.0184694 -0.03988011 -389.4551 0 Loop time of 0.838066 on 1 procs for 650 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 = -389.45503422 -389.455100102 -389.455100102 Force two-norm initial, final = 0.0982392 8.6247e-05 Force max component initial, final = 0.0864077 4.94422e-05 Final line search alpha, max atom move = 1 4.94422e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76551 | 0.76551 | 0.76551 | 0.0 | 91.34 Neigh | 0.0060346 | 0.0060346 | 0.0060346 | 0.0 | 0.72 Comm | 0.015143 | 0.015143 | 0.015143 | 0.0 | 1.81 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.08 Other | | 0.05056 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359023 -389.41886 -389.41886 115.75592 133.84367 39.9743 173.44978 -389.41886 0 1359100 -389.42011 -389.42011 -4.289609 -1.5372499 -3.4253932 -7.9061839 -389.42011 0 1359200 -389.42012 -389.42012 -0.053307135 -0.13204997 -0.0012280989 -0.026643337 -389.42012 0 1359300 -389.42012 -389.42012 -0.001587189 -0.016233708 0.049509866 -0.038037724 -389.42012 0 1359360 -389.42012 -389.42012 0.00046247346 -0.0050332301 -0.0029553417 0.0093759921 -389.42012 0 Loop time of 0.263085 on 1 procs for 337 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418859882 -389.420115414 -389.420115414 Force two-norm initial, final = 0.301693 1.36986e-05 Force max component initial, final = 0.205936 1.11327e-05 Final line search alpha, max atom move = 1 1.11327e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21656 | 0.21656 | 0.21656 | 0.0 | 82.31 Neigh | 0.011883 | 0.011883 | 0.011883 | 0.0 | 4.52 Comm | 0.0084014 | 0.0084014 | 0.0084014 | 0.0 | 3.19 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.12 Other | | 0.02586 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359360 -389.35342 -389.35342 151.34996 87.14821 -1.1603496 368.06203 -389.35342 0 1359400 -389.35604 -389.35604 -0.18998771 23.155632 -22.587053 -1.1385417 -389.35604 0 1359500 -389.35613 -389.35613 -1.7294654 -1.5923811 -2.7946546 -0.80136061 -389.35613 0 1359600 -389.35613 -389.35613 -0.14086402 -0.1474201 -0.054565377 -0.2206066 -389.35613 0 1359700 -389.35613 -389.35613 -0.0026513099 0.057300079 0.11350798 -0.17876199 -389.35613 0 1359771 -389.35613 -389.35613 0.0056979686 -0.016158201 0.021941197 0.01131091 -389.35613 0 Loop time of 0.312456 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353422745 -389.356134892 -389.356134892 Force two-norm initial, final = 0.494134 6.3863e-05 Force max component initial, final = 0.43706 2.60605e-05 Final line search alpha, max atom move = 1 2.60605e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24985 | 0.24985 | 0.24985 | 0.0 | 79.96 Neigh | 0.022671 | 0.022671 | 0.022671 | 0.0 | 7.26 Comm | 0.010441 | 0.010441 | 0.010441 | 0.0 | 3.34 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.11 Other | | 0.02906 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359771 -389.26816 -389.26816 200.70687 48.927046 44.067626 509.12595 -389.26816 0 1359800 -389.27195 -389.27195 11.450251 0.44632019 22.202305 11.702129 -389.27195 0 1359900 -389.27218 -389.27218 5.6010971 3.4233797 7.9243377 5.4555738 -389.27218 0 1360000 -389.27219 -389.27219 0.41808849 0.39709399 0.080484206 0.77668727 -389.27219 0 1360100 -389.27219 -389.27219 0.23322815 0.17914848 0.31608232 0.20445364 -389.27219 0 1360200 -389.27219 -389.27219 -0.013875345 0.1134399 -0.092669246 -0.06239669 -389.27219 0 1360300 -389.27219 -389.27219 -0.032171983 -0.10259927 0.035482556 -0.02939923 -389.27219 0 1360400 -389.27219 -389.27219 -0.009581152 0.0056233491 -0.034421095 5.4289345e-05 -389.27219 0 1360500 -389.27219 -389.27219 0.01137752 0.0087196591 0.011997493 0.013415407 -389.27219 0 1360529 -389.27219 -389.27219 -0.00078494434 0.0055584534 0.0013351883 -0.0092484747 -389.27219 0 Loop time of 1.19484 on 1 procs for 758 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268160856 -389.272191063 -389.272191063 Force two-norm initial, final = 0.657231 1.40495e-05 Force max component initial, final = 0.604684 1.09828e-05 Final line search alpha, max atom move = 1 1.09828e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 89.35 Neigh | 0.044221 | 0.044221 | 0.044221 | 0.0 | 3.70 Comm | 0.020294 | 0.020294 | 0.020294 | 0.0 | 1.70 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.07 Other | | 0.06174 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360529 -389.17221 -389.17221 236.6993 36.885638 74.802951 598.40931 -389.17221 0 1360600 -389.17705 -389.17705 23.380418 43.941062 19.274829 6.9253646 -389.17705 0 1360700 -389.17715 -389.17715 -0.26481201 -1.9734587 1.1366607 0.042361952 -389.17715 0 1360800 -389.17715 -389.17715 -0.0039024887 -0.032115623 0.049546519 -0.029138362 -389.17715 0 1360900 -389.17715 -389.17715 0.12823071 0.15692517 0.12573385 0.10203312 -389.17715 0 1361000 -389.17715 -389.17715 0.00049085843 0.00062880761 0.00029064667 0.000553121 -389.17715 0 1361100 -389.17715 -389.17715 3.4266395e-06 -6.2058879e-06 2.9792294e-07 1.6187883e-05 -389.17715 0 1361200 -389.17715 -389.17715 -1.0194561e-07 -1.216885e-07 -9.9544731e-08 -8.4603609e-08 -389.17715 0 1361300 -389.17715 -389.17715 -9.7797721e-08 -5.3363361e-08 -1.342981e-07 -1.0573171e-07 -389.17715 0 1361400 -389.17715 -389.17715 -2.1288754e-09 -1.9590994e-09 -2.0055713e-09 -2.4219555e-09 -389.17715 0 1361438 -389.17715 -389.17715 2.6552617e-09 3.1371545e-09 2.9920664e-09 1.8365641e-09 -389.17715 0 Loop time of 1.01887 on 1 procs for 909 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172214266 -389.177147204 -389.177147204 Force two-norm initial, final = 0.765005 5.66999e-12 Force max component initial, final = 0.710911 3.72867e-12 Final line search alpha, max atom move = 1 3.72867e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85879 | 0.85879 | 0.85879 | 0.0 | 84.29 Neigh | 0.037183 | 0.037183 | 0.037183 | 0.0 | 3.65 Comm | 0.035467 | 0.035467 | 0.035467 | 0.0 | 3.48 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.09 Other | | 0.08631 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 107 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361438 -389.07453 -389.07453 276.31273 77.79751 105.49905 645.64162 -389.07453 0 1361500 -389.07982 -389.07982 -58.654583 -101.9478 -73.1037 -0.91224673 -389.07982 0 1361600 -389.07994 -389.07994 1.1843385 1.2351056 1.1910579 1.1268521 -389.07994 0 1361700 -389.07995 -389.07995 -0.16600613 -0.24329514 -0.16201122 -0.092712024 -389.07995 0 1361800 -389.07995 -389.07995 -0.0055864889 -0.058317906 0.0060565495 0.03550189 -389.07995 0 1361900 -389.07995 -389.07995 -0.0032739285 -0.00221717 -0.0027986617 -0.0048059539 -389.07995 0 1362000 -389.07995 -389.07995 -0.00047761681 -0.00057173058 -0.0005196328 -0.00034148707 -389.07995 0 1362089 -389.07995 -389.07995 3.6811006e-05 4.3971826e-05 3.4423268e-05 3.2037923e-05 -389.07995 0 Loop time of 0.934432 on 1 procs for 651 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.07452749 -389.079945592 -389.079945592 Force two-norm initial, final = 0.827 1.09385e-07 Force max component initial, final = 0.767273 5.22819e-08 Final line search alpha, max atom move = 1 5.22819e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80402 | 0.80402 | 0.80402 | 0.0 | 86.04 Neigh | 0.0583 | 0.0583 | 0.0583 | 0.0 | 6.24 Comm | 0.015867 | 0.015867 | 0.015867 | 0.0 | 1.70 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.06 Other | | 0.05556 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362089 -388.98436 -388.98436 345.73109 199.56965 148.23665 689.38698 -388.98436 0 1362100 -388.98905 -388.98905 -232.88264 -298.21941 -321.16495 -79.263571 -388.98905 0 1362200 -388.99048 -388.99048 -4.7024148 0.50307505 -5.7850988 -8.8252208 -388.99048 0 1362300 -388.99051 -388.99051 -1.3296604 -0.84253452 -1.7755461 -1.3709004 -388.99051 0 1362400 -388.99051 -388.99051 -0.31673758 -0.38176655 -0.0044932843 -0.5639529 -388.99051 0 1362500 -388.99051 -388.99051 0.037147752 -0.1505085 -0.025841966 0.28779372 -388.99051 0 1362600 -388.99051 -388.99051 0.0024963411 0.0014468867 0.0046928908 0.0013492457 -388.99051 0 1362700 -388.99051 -388.99051 1.4305429e-05 0.00012993119 2.4449297e-05 -0.0001114642 -388.99051 0 1362800 -388.99051 -388.99051 -2.6519965e-08 8.7062543e-07 -6.5524982e-08 -8.8466035e-07 -388.99051 0 1362900 -388.99051 -388.99051 -1.7913566e-08 -2.2448718e-09 -8.5044623e-08 3.3548797e-08 -388.99051 0 1362985 -388.99051 -388.99051 -2.4377084e-09 -1.9685719e-09 -1.9546776e-09 -3.3898757e-09 -388.99051 0 Loop time of 1.35091 on 1 procs for 896 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984362618 -388.990510985 -388.990510985 Force two-norm initial, final = 0.910243 6.2879e-12 Force max component initial, final = 0.819603 4.03e-12 Final line search alpha, max atom move = 1 4.03e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 82.45 Neigh | 0.090419 | 0.090419 | 0.090419 | 0.0 | 6.69 Comm | 0.054681 | 0.054681 | 0.054681 | 0.0 | 4.05 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.06 Other | | 0.09093 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 139 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362985 -388.91194 -388.91194 366.53629 268.77198 160.17536 670.66153 -388.91194 0 1363000 -388.9163 -388.9163 64.374103 107.32634 153.91937 -68.123403 -388.9163 0 1363100 -388.91791 -388.91791 -1.2031084 5.8616326 -5.5193446 -3.9516133 -388.91791 0 1363200 -388.91797 -388.91797 -0.8577729 -0.79794919 -0.57219789 -1.2031716 -388.91797 0 1363300 -388.91797 -388.91797 -1.340546 -1.118203 -1.216498 -1.686937 -388.91797 0 1363400 -388.91797 -388.91797 -0.037925635 0.0068928447 -0.13008262 0.0094128739 -388.91797 0 1363500 -388.91797 -388.91797 -0.13072176 0.073268717 -0.063233481 -0.40220051 -388.91797 0 1363600 -388.91797 -388.91797 -0.0082833303 -0.0029567964 -0.0089597409 -0.012933453 -388.91797 0 1363668 -388.91797 -388.91797 -0.016635849 -0.012962258 -0.045918269 0.008972981 -388.91797 0 Loop time of 0.977605 on 1 procs for 683 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.911936047 -388.917968689 -388.917968689 Force two-norm initial, final = 0.911994 7.52919e-05 Force max component initial, final = 0.797807 5.46687e-05 Final line search alpha, max atom move = 1 5.46687e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78699 | 0.78699 | 0.78699 | 0.0 | 80.50 Neigh | 0.044759 | 0.044759 | 0.044759 | 0.0 | 4.58 Comm | 0.052706 | 0.052706 | 0.052706 | 0.0 | 5.39 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.06 Other | | 0.0924 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363668 -388.85653 -388.85653 220.6444 59.728411 89.678163 512.52664 -388.85653 0 1363700 -388.85975 -388.85975 -30.428809 -29.467881 0.17158673 -61.990133 -388.85975 0 1363800 -388.86045 -388.86045 1.1147151 0.65759446 2.6286723 0.057878581 -388.86045 0 1363900 -388.86048 -388.86048 -0.039113952 0.082483404 0.029295621 -0.22912088 -388.86048 0 1364000 -388.86048 -388.86048 0.0050303773 -0.094655123 0.006888862 0.10285739 -388.86048 0 1364100 -388.86048 -388.86048 0.013001668 0.013739968 0.012856834 0.012408202 -388.86048 0 1364200 -388.86048 -388.86048 -3.9572051e-06 2.4771209e-05 -1.5624415e-05 -2.1018409e-05 -388.86048 0 1364300 -388.86048 -388.86048 -5.3025525e-06 -5.118027e-05 2.910822e-05 6.1643924e-06 -388.86048 0 1364400 -388.86048 -388.86048 4.6812322e-08 -1.2658291e-06 9.6513116e-07 4.411349e-07 -388.86048 0 1364500 -388.86048 -388.86048 9.4930563e-09 9.4708189e-09 1.1235148e-08 7.7732022e-09 -388.86048 0 1364585 -388.86048 -388.86048 -5.1788441e-09 -1.4628855e-09 -3.3564853e-09 -1.0717162e-08 -388.86048 0 Loop time of 1.41888 on 1 procs for 917 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.856533947 -388.860483455 -388.860483455 Force two-norm initial, final = 0.64668 1.40235e-11 Force max component initial, final = 0.610106 1.27545e-11 Final line search alpha, max atom move = 1 1.27545e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1692 | 1.1692 | 1.1692 | 0.0 | 82.41 Neigh | 0.036942 | 0.036942 | 0.036942 | 0.0 | 2.60 Comm | 0.05668 | 0.05668 | 0.05668 | 0.0 | 3.99 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.06 Other | | 0.155 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 113 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364585 -388.81432 -388.81432 194.96689 103.86216 69.444569 411.59395 -388.81432 0 1364600 -388.8161 -388.8161 38.543252 144.90329 91.447157 -120.7207 -388.8161 0 1364700 -388.81662 -388.81662 3.7365307 2.1986797 3.1769234 5.8339892 -388.81662 0 1364800 -388.81664 -388.81664 -0.25543146 0.94162951 -1.2166268 -0.49129709 -388.81664 0 1364900 -388.81664 -388.81664 0.17374566 -0.331001 0.10836817 0.74386979 -388.81664 0 1365000 -388.81664 -388.81664 0.12075357 0.18998048 0.065452054 0.10682817 -388.81664 0 1365100 -388.81664 -388.81664 0.001311376 0.0007610716 0.0055878222 -0.0024147659 -388.81664 0 1365200 -388.81664 -388.81664 3.7628031e-05 3.4006831e-05 3.3098786e-05 4.5778475e-05 -388.81664 0 1365300 -388.81664 -388.81664 2.3428571e-05 6.4873888e-05 0.00013091638 -0.00012550456 -388.81664 0 1365400 -388.81664 -388.81664 -8.8443019e-08 -1.9506208e-07 -8.2026267e-08 1.1759288e-08 -388.81664 0 1365481 -388.81664 -388.81664 -1.1594277e-08 -1.3601782e-08 -8.463493e-09 -1.2717556e-08 -388.81664 0 Loop time of 1.02415 on 1 procs for 896 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.814317245 -388.816643781 -388.816643781 Force two-norm initial, final = 0.529752 2.58151e-11 Force max component initial, final = 0.490226 1.62058e-11 Final line search alpha, max atom move = 1 1.62058e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87058 | 0.87058 | 0.87058 | 0.0 | 85.01 Neigh | 0.02122 | 0.02122 | 0.02122 | 0.0 | 2.07 Comm | 0.03219 | 0.03219 | 0.03219 | 0.0 | 3.14 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.09 Other | | 0.099 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365481 -388.78586 -388.78586 160.03872 221.84671 38.071704 220.19774 -388.78586 0 1365500 -388.78687 -388.78687 42.3709 1.7519606 41.200149 84.16059 -388.78687 0 1365600 -388.78709 -388.78709 2.1009934 2.2081591 1.9752713 2.1195497 -388.78709 0 1365700 -388.78709 -388.78709 0.31758793 0.098136597 0.25650092 0.59812629 -388.78709 0 1365800 -388.78709 -388.78709 0.067899275 0.04663029 0.12672415 0.030343383 -388.78709 0 1365900 -388.78709 -388.78709 -0.37004105 -0.33952361 -0.42736623 -0.34323332 -388.78709 0 1366000 -388.78709 -388.78709 1.2930646e-05 -0.00026080541 3.0227386e-05 0.00026936997 -388.78709 0 1366100 -388.78709 -388.78709 -7.0943076e-05 -6.9430778e-05 -0.00010667684 -3.6721612e-05 -388.78709 0 1366200 -388.78709 -388.78709 -5.0267688e-08 9.3446603e-08 -1.802669e-07 -6.3982767e-08 -388.78709 0 1366300 -388.78709 -388.78709 -1.0872522e-08 -2.1113473e-08 -8.9012228e-09 -2.6028713e-09 -388.78709 0 1366400 -388.78709 -388.78709 2.8396123e-09 2.3481492e-09 2.8954287e-09 3.275259e-09 -388.78709 0 1366413 -388.78709 -388.78709 6.4319476e-10 6.8323634e-10 9.1493665e-11 1.1548543e-09 -388.78709 0 Loop time of 1.00177 on 1 procs for 932 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.785863787 -388.787094788 -388.787094788 Force two-norm initial, final = 0.38853 2.78822e-12 Force max component initial, final = 0.264331 1.37615e-12 Final line search alpha, max atom move = 1 1.37615e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81125 | 0.81125 | 0.81125 | 0.0 | 80.98 Neigh | 0.034228 | 0.034228 | 0.034228 | 0.0 | 3.42 Comm | 0.024264 | 0.024264 | 0.024264 | 0.0 | 2.42 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.10 Other | | 0.1308 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366413 -388.7739 -388.7739 117.74303 221.16661 23.799439 108.26305 -388.7739 0 1366500 -388.77431 -388.77431 21.037816 27.278859 19.696997 16.13759 -388.77431 0 1366600 -388.77432 -388.77432 0.17585616 0.35355631 0.16054717 0.013464998 -388.77432 0 1366700 -388.77432 -388.77432 0.026602817 0.030654551 0.032710294 0.016443606 -388.77432 0 1366800 -388.77432 -388.77432 0.033836427 0.043391545 0.016478742 0.041638993 -388.77432 0 1366855 -388.77432 -388.77432 -0.00083306677 0.00035022564 -0.0030723964 0.00022297041 -388.77432 0 Loop time of 0.341397 on 1 procs for 442 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.773898496 -388.774316372 -388.774316372 Force two-norm initial, final = 0.300472 5.18969e-06 Force max component initial, final = 0.263609 3.66319e-06 Final line search alpha, max atom move = 1 3.66319e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28862 | 0.28862 | 0.28862 | 0.0 | 84.54 Neigh | 0.0059769 | 0.0059769 | 0.0059769 | 0.0 | 1.75 Comm | 0.010794 | 0.010794 | 0.010794 | 0.0 | 3.16 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.13 Other | | 0.03547 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14310 ave 14310 max 14310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14310 Ave neighs/atom = 123.362 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366855 -388.77261 -388.77261 -26.391303 1.8191642 -16.581639 -64.411436 -388.77261 0 1366900 -388.77263 -388.77263 -2.4535235 -2.3517981 -3.4324695 -1.5763029 -388.77263 0 1367000 -388.77263 -388.77263 0.15587978 0.22300272 0.37023339 -0.12559676 -388.77263 0 1367100 -388.77263 -388.77263 -0.031273922 0.13864105 -0.17037959 -0.062083227 -388.77263 0 1367200 -388.77263 -388.77263 -0.026967674 -0.026070145 -0.026770926 -0.028061953 -388.77263 0 1367300 -388.77263 -388.77263 -0.00026009053 -0.00027697799 -0.00025612595 -0.00024716765 -388.77263 0 1367400 -388.77263 -388.77263 -9.6183099e-06 -1.0551564e-05 -1.0263124e-05 -8.0402422e-06 -388.77263 0 1367500 -388.77263 -388.77263 7.6340512e-07 7.8811492e-07 8.850103e-07 6.1709016e-07 -388.77263 0 1367533 -388.77263 -388.77263 2.8435149e-11 1.8669495e-08 1.2932691e-08 -3.151688e-08 -388.77263 0 Loop time of 0.599258 on 1 procs for 678 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772608111 -388.772634608 -388.772634608 Force two-norm initial, final = 0.0796084 5.3712e-11 Force max component initial, final = 0.0767892 3.75746e-11 Final line search alpha, max atom move = 1 3.75746e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49886 | 0.49886 | 0.49886 | 0.0 | 83.25 Neigh | 0.0044208 | 0.0044208 | 0.0044208 | 0.0 | 0.74 Comm | 0.030725 | 0.030725 | 0.030725 | 0.0 | 5.13 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.11 Other | | 0.06442 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367533 -388.78113 -388.78113 -137.56654 -156.65382 -59.595575 -196.45024 -388.78113 0 1367600 -388.78167 -388.78167 -8.1827777 -23.685279 3.9233992 -4.7864536 -388.78167 0 1367700 -388.78171 -388.78171 -0.00032552518 0.0016258277 0.001859747 -0.0044621503 -388.78171 0 1367800 -388.78171 -388.78171 -0.015038334 -0.062991702 -0.042902438 0.060779138 -388.78171 0 1367900 -388.78171 -388.78171 0.10173027 0.00032100504 0.18436349 0.12050633 -388.78171 0 1367951 -388.78171 -388.78171 -0.053021404 -0.012266433 -0.094741287 -0.052056492 -388.78171 0 Loop time of 0.33084 on 1 procs for 418 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.781125686 -388.781707773 -388.781707773 Force two-norm initial, final = 0.312465 0.000129964 Force max component initial, final = 0.234189 0.0001129 Final line search alpha, max atom move = 1 0.0001129 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25888 | 0.25888 | 0.25888 | 0.0 | 78.25 Neigh | 0.02866 | 0.02866 | 0.02866 | 0.0 | 8.66 Comm | 0.011405 | 0.011405 | 0.011405 | 0.0 | 3.45 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.12 Other | | 0.0314 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367951 -388.80659 -388.80659 -213.09876 -252.92819 -76.92859 -309.43949 -388.80659 0 1368000 -388.80809 -388.80809 -0.52456753 20.04544 -20.939786 -0.67935636 -388.80809 0 1368100 -388.80818 -388.80818 0.18819674 0.36622231 0.21659389 -0.018225965 -388.80818 0 1368200 -388.80818 -388.80818 0.59762865 1.0097127 0.85812106 -0.074947832 -388.80818 0 1368300 -388.80818 -388.80818 0.47787211 0.84560468 -0.05206122 0.64007287 -388.80818 0 1368400 -388.80818 -388.80818 0.281413 0.14739575 0.48867472 0.20816852 -388.80818 0 1368500 -388.80818 -388.80818 0.01290287 0.0021931164 0.023167643 0.01334785 -388.80818 0 1368600 -388.80818 -388.80818 1.4584189e-05 -3.4095929e-05 4.4886764e-05 3.2961731e-05 -388.80818 0 1368700 -388.80818 -388.80818 1.4493906e-08 2.1552642e-06 -1.654341e-06 -4.5744148e-07 -388.80818 0 1368706 -388.80818 -388.80818 1.3917105e-08 -1.9186167e-07 6.9452805e-08 1.6416018e-07 -388.80818 0 Loop time of 0.819991 on 1 procs for 755 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.806591081 -388.808176083 -388.808176083 Force two-norm initial, final = 0.495713 5.51385e-10 Force max component initial, final = 0.368782 2.28618e-10 Final line search alpha, max atom move = 1 2.28618e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68218 | 0.68218 | 0.68218 | 0.0 | 83.19 Neigh | 0.030091 | 0.030091 | 0.030091 | 0.0 | 3.67 Comm | 0.03495 | 0.03495 | 0.03495 | 0.0 | 4.26 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.09 Other | | 0.07187 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368706 -388.84819 -388.84819 -174.81093 -124.19022 -74.470011 -325.77256 -388.84819 0 1368800 -388.84991 -388.84991 -8.3717928 -7.5960808 -3.2345305 -14.284767 -388.84991 0 1368900 -388.84993 -388.84993 1.0537185 -2.2182204 1.7890275 3.5903484 -388.84993 0 1369000 -388.84993 -388.84993 0.47790926 0.47342762 1.0723312 -0.11203106 -388.84993 0 1369100 -388.84993 -388.84993 -0.44470856 -0.41166965 -0.51738606 -0.40506998 -388.84993 0 1369200 -388.84993 -388.84993 -0.0087113778 -0.0075886398 -0.010137074 -0.0084084194 -388.84993 0 1369300 -388.84993 -388.84993 -5.5667706e-05 -8.9991929e-05 -5.0088528e-05 -2.6922662e-05 -388.84993 0 1369400 -388.84993 -388.84993 -7.07084e-07 -2.4328925e-06 2.210645e-06 -1.8990045e-06 -388.84993 0 1369500 -388.84993 -388.84993 2.3396137e-08 6.4262855e-08 2.8959464e-08 -2.3033908e-08 -388.84993 0 1369600 -388.84993 -388.84993 -2.50988e-09 -1.912624e-09 4.3881789e-10 -6.0558338e-09 -388.84993 0 1369605 -388.84993 -388.84993 5.7560522e-10 -8.8975461e-10 1.3606641e-09 1.2559062e-09 -388.84993 0 Loop time of 1.01381 on 1 procs for 899 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 = -388.848193941 -388.849933967 -388.849933967 Force two-norm initial, final = 0.441603 3.25023e-12 Force max component initial, final = 0.388097 1.62035e-12 Final line search alpha, max atom move = 1 1.62035e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84945 | 0.84945 | 0.84945 | 0.0 | 83.79 Neigh | 0.029516 | 0.029516 | 0.029516 | 0.0 | 2.91 Comm | 0.022116 | 0.022116 | 0.022116 | 0.0 | 2.18 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.09 Other | | 0.1116 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369605 -388.90035 -388.90035 -165.7911 -58.536344 -83.388753 -355.44821 -388.90035 0 1369700 -388.90243 -388.90243 -1.2506053 -0.5050633 -1.8440109 -1.4027416 -388.90243 0 1369800 -388.90246 -388.90246 -0.82192128 0.14381332 -0.96730584 -1.6422713 -388.90246 0 1369900 -388.90246 -388.90246 -0.76528339 -1.6865395 -1.2471279 0.63781721 -388.90246 0 1370000 -388.90247 -388.90247 -0.82158834 -0.22866814 -1.2626858 -0.97341112 -388.90247 0 1370100 -388.90247 -388.90247 -0.45454866 -0.43405188 -0.45631728 -0.4732768 -388.90247 0 1370200 -388.90247 -388.90247 -0.51415814 -0.61278491 -0.61859383 -0.31109568 -388.90247 0 1370300 -388.90247 -388.90247 -0.41466965 -0.45585406 -0.48344503 -0.30470985 -388.90247 0 1370400 -388.90247 -388.90247 -0.00045932943 -0.0010547005 2.3459142e-05 -0.00034674697 -388.90247 0 1370500 -388.90247 -388.90247 0.00019562048 0.0010492003 0.0022953997 -0.0027577386 -388.90247 0 1370600 -388.90247 -388.90247 9.2262264e-05 0.00010185446 9.8325152e-05 7.6607184e-05 -388.90247 0 1370700 -388.90247 -388.90247 -2.1421352e-07 1.9707101e-06 2.5713805e-06 -5.1847311e-06 -388.90247 0 1370800 -388.90247 -388.90247 -5.6021566e-08 -5.2124171e-08 -3.7770796e-08 -7.8169731e-08 -388.90247 0 1370829 -388.90247 -388.90247 6.6975068e-08 6.6829859e-08 6.345562e-08 7.0639724e-08 -388.90247 0 Loop time of 1.18014 on 1 procs for 1224 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.900350003 -388.902465559 -388.902465559 Force two-norm initial, final = 0.462513 1.38965e-10 Force max component initial, final = 0.423321 8.41333e-11 Final line search alpha, max atom move = 1 8.41333e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9766 | 0.9766 | 0.9766 | 0.0 | 82.75 Neigh | 0.019391 | 0.019391 | 0.019391 | 0.0 | 1.64 Comm | 0.044627 | 0.044627 | 0.044627 | 0.0 | 3.78 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.10 Other | | 0.1381 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370829 -388.9613 -388.9613 -250.92411 -184.33026 -120.98912 -447.45295 -388.9613 0 1370900 -388.9646 -388.9646 0.54835483 -1.1183102 6.8473938 -4.0840192 -388.9646 0 1371000 -388.96468 -388.96468 -0.71719429 -4.0123998 1.8890099 -0.028193032 -388.96468 0 1371100 -388.96468 -388.96468 0.04940444 -0.28644458 0.30952526 0.12513264 -388.96468 0 1371200 -388.96468 -388.96468 0.038065795 0.30800528 -0.078927468 -0.11488043 -388.96468 0 1371300 -388.96468 -388.96468 -0.0032740174 -0.0078407973 0.0017601408 -0.0037413956 -388.96468 0 1371400 -388.96468 -388.96468 -0.0095026585 -0.0092587117 -0.0065971369 -0.012652127 -388.96468 0 1371500 -388.96468 -388.96468 -0.00051891486 -0.0031039339 -0.0047080185 0.0062552078 -388.96468 0 1371600 -388.96468 -388.96468 -5.9854068e-06 0.00011031949 -0.00011399739 -1.4278319e-05 -388.96468 0 1371700 -388.96468 -388.96468 4.415528e-09 1.5971083e-09 5.1306282e-08 -3.9656806e-08 -388.96468 0 1371800 -388.96468 -388.96468 4.8472773e-09 7.8831449e-10 -1.3519543e-10 1.3888713e-08 -388.96468 0 1371824 -388.96468 -388.96468 -3.5077796e-09 -3.5718344e-09 -3.120666e-09 -3.8308385e-09 -388.96468 0 Loop time of 1.51135 on 1 procs for 995 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.961300872 -388.96468017 -388.96468017 Force two-norm initial, final = 0.620917 8.94366e-12 Force max component initial, final = 0.532743 4.56078e-12 Final line search alpha, max atom move = 1 4.56078e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2277 | 1.2277 | 1.2277 | 0.0 | 81.23 Neigh | 0.088106 | 0.088106 | 0.088106 | 0.0 | 5.83 Comm | 0.03583 | 0.03583 | 0.03583 | 0.0 | 2.37 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.07 Other | | 0.1585 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371824 -389.03586 -389.03586 -300.33205 -252.99175 -135.03275 -512.97164 -389.03586 0 1371900 -389.04021 -389.04021 2.8375136 -0.14173968 1.8772631 6.7770173 -389.04021 0 1372000 -389.04026 -389.04026 -2.8447693 -1.4153644 -4.2723002 -2.8466434 -389.04026 0 1372100 -389.04027 -389.04027 -1.3667816 -1.1990824 -2.4685188 -0.43274339 -389.04027 0 1372200 -389.04027 -389.04027 0.66651884 0.86209739 0.70621924 0.43123989 -389.04027 0 1372300 -389.04027 -389.04027 0.27476421 0.35079081 0.084636762 0.38886506 -389.04027 0 1372400 -389.04027 -389.04027 -0.017146834 -0.0055838089 -0.022190023 -0.02366667 -389.04027 0 1372500 -389.04027 -389.04027 0.030446391 0.038015875 0.025871111 0.027452187 -389.04027 0 1372600 -389.04027 -389.04027 0.00041470256 -0.0027025469 0.0015878388 0.0023588158 -389.04027 0 1372700 -389.04027 -389.04027 -1.7419908e-05 -2.1534474e-05 -1.5827334e-05 -1.4897917e-05 -389.04027 0 1372733 -389.04027 -389.04027 -2.2250101e-06 -4.2752516e-06 -7.4560731e-07 -1.6541713e-06 -389.04027 0 Loop time of 1.25384 on 1 procs for 909 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 = -389.035863052 -389.040266345 -389.040266345 Force two-norm initial, final = 0.731438 5.56365e-09 Force max component initial, final = 0.610499 5.08655e-09 Final line search alpha, max atom move = 1 5.08655e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0523 | 1.0523 | 1.0523 | 0.0 | 83.92 Neigh | 0.041601 | 0.041601 | 0.041601 | 0.0 | 3.32 Comm | 0.0377 | 0.0377 | 0.0377 | 0.0 | 3.01 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.08 Other | | 0.1211 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372733 -389.12065 -389.12065 -329.21049 -190.16685 -102.35453 -695.11009 -389.12065 0 1372800 -389.12713 -389.12713 -14.712435 -16.484064 -22.640521 -5.0127204 -389.12713 0 1372900 -389.12729 -389.12729 -1.0134333 -3.4474169 -3.5349535 3.9420704 -389.12729 0 1373000 -389.1273 -389.1273 1.5562525 1.637681 1.5207195 1.510357 -389.1273 0 1373100 -389.1273 -389.1273 0.60084324 0.19652797 1.3106329 0.29536889 -389.1273 0 1373200 -389.1273 -389.1273 0.33841398 0.20464675 0.66922059 0.1413746 -389.1273 0 1373300 -389.1273 -389.1273 0.016755232 -0.011021945 0.017645304 0.043642338 -389.1273 0 1373400 -389.1273 -389.1273 0.026327646 0.025025198 0.018393413 0.035564328 -389.1273 0 1373500 -389.1273 -389.1273 -0.00032190094 -0.0006998632 0.00047211739 -0.00073795702 -389.1273 0 1373600 -389.1273 -389.1273 -2.5533327e-05 -7.666703e-05 -0.0001074579 0.00010752495 -389.1273 0 1373653 -389.1273 -389.1273 -1.0736821e-07 3.5174483e-06 -2.7309345e-06 -1.1086184e-06 -389.1273 0 Loop time of 1.03244 on 1 procs for 920 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120647647 -389.127301568 -389.127301568 Force two-norm initial, final = 0.896409 5.65829e-09 Force max component initial, final = 0.826885 4.18181e-09 Final line search alpha, max atom move = 1 4.18181e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86091 | 0.86091 | 0.86091 | 0.0 | 83.39 Neigh | 0.049652 | 0.049652 | 0.049652 | 0.0 | 4.81 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 2.45 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.016898 | 0.016898 | 0.016898 | 0.0 | 1.64 Other | | 0.07955 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373653 -389.21595 -389.21595 -290.63534 -96.628872 -69.318586 -705.95857 -389.21595 0 1373700 -389.2218 -389.2218 21.422094 82.153587 -38.058661 20.171357 -389.2218 0 1373800 -389.2222 -389.2222 -2.1274104 -5.8975129 -0.17989314 -0.30482527 -389.2222 0 1373900 -389.2222 -389.2222 -0.459472 1.8996902 -2.1408995 -1.1372067 -389.2222 0 1374000 -389.2222 -389.2222 0.0003864805 0.002909421 0.0047482963 -0.0064982758 -389.2222 0 1374082 -389.2222 -389.2222 -0.00092014689 -0.0023823619 0.00035357277 -0.00073165156 -389.2222 0 Loop time of 0.435218 on 1 procs for 429 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 = -389.215950337 -389.222204652 -389.222204652 Force two-norm initial, final = 0.884032 4.99009e-06 Force max component initial, final = 0.839278 2.83059e-06 Final line search alpha, max atom move = 1 2.83059e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33733 | 0.33733 | 0.33733 | 0.0 | 77.51 Neigh | 0.045731 | 0.045731 | 0.045731 | 0.0 | 10.51 Comm | 0.013234 | 0.013234 | 0.013234 | 0.0 | 3.04 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.12 Other | | 0.03833 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374082 -389.30887 -389.30887 -228.65894 -55.827974 -42.478446 -587.6704 -389.30887 0 1374100 -389.31299 -389.31299 116.86961 62.014082 34.109748 254.48499 -389.31299 0 1374200 -389.31362 -389.31362 7.5611219 8.9772539 8.2788409 5.427271 -389.31362 0 1374300 -389.31363 -389.31363 0.55527842 1.262444 -0.3198203 0.72321155 -389.31363 0 1374400 -389.31363 -389.31363 0.21088919 0.19839192 0.39159841 0.04267725 -389.31363 0 1374500 -389.31363 -389.31363 0.049114247 0.04626396 0.27827638 -0.1771976 -389.31363 0 1374600 -389.31363 -389.31363 -0.0001790435 -0.00020129073 0.00052159399 -0.00085743375 -389.31363 0 1374650 -389.31363 -389.31363 -0.00034823143 0.00081258896 -0.0017970042 -6.0279008e-05 -389.31363 0 Loop time of 0.848127 on 1 procs for 568 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 = -389.308869051 -389.313631282 -389.313631282 Force two-norm initial, final = 0.738869 2.35208e-06 Force max component initial, final = 0.698316 2.13446e-06 Final line search alpha, max atom move = 1 2.13446e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68853 | 0.68853 | 0.68853 | 0.0 | 81.18 Neigh | 0.023039 | 0.023039 | 0.023039 | 0.0 | 2.72 Comm | 0.016077 | 0.016077 | 0.016077 | 0.0 | 1.90 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.07 Other | | 0.1197 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374650 -389.38749 -389.38749 -168.08062 -58.632031 -18.242788 -427.36705 -389.38749 0 1374700 -389.39058 -389.39058 6.7696532 2.6722711 15.261115 2.375574 -389.39058 0 1374800 -389.39064 -389.39064 -0.14410876 0.20092587 0.48981669 -1.1230688 -389.39064 0 1374900 -389.39064 -389.39064 0.087314232 0.6236078 -0.070451949 -0.29121316 -389.39064 0 1375000 -389.39064 -389.39064 0.059058629 0.075462426 0.0559516 0.045761861 -389.39064 0 1375100 -389.39064 -389.39064 0.00019331237 0.00086524531 -0.00037229472 8.698653e-05 -389.39064 0 1375182 -389.39064 -389.39064 0.00054763199 0.00048546792 0.00056003648 0.00059739156 -389.39064 0 Loop time of 0.877918 on 1 procs for 532 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387493906 -389.390638951 -389.390638951 Force two-norm initial, final = 0.548758 1.30484e-06 Force max component initial, final = 0.507656 7.09737e-07 Final line search alpha, max atom move = 1 7.09737e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6621 | 0.6621 | 0.6621 | 0.0 | 75.42 Neigh | 0.050715 | 0.050715 | 0.050715 | 0.0 | 5.78 Comm | 0.043034 | 0.043034 | 0.043034 | 0.0 | 4.90 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.07 Other | | 0.1214 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375182 -389.44179 -389.44179 -140.29322 -92.779583 -64.69354 -263.40655 -389.44179 0 1375200 -389.44334 -389.44334 13.240298 22.912579 29.564812 -12.756499 -389.44334 0 1375300 -389.44349 -389.44349 2.4229025 1.0087787 0.51450792 5.7454209 -389.44349 0 1375400 -389.4435 -389.4435 0.16614368 0.90005713 0.0059699337 -0.40759601 -389.4435 0 1375500 -389.4435 -389.4435 0.55594714 0.3949417 0.86380513 0.40909458 -389.4435 0 1375600 -389.4435 -389.4435 0.032247404 0.02052201 0.066445967 0.0097742353 -389.4435 0 1375700 -389.4435 -389.4435 -0.00014746771 0.00068331268 3.1716665e-05 -0.0011574325 -389.4435 0 1375800 -389.4435 -389.4435 -6.7331673e-07 1.1840566e-05 -5.7111868e-05 4.3251352e-05 -389.4435 0 1375822 -389.4435 -389.4435 -4.5562883e-06 -0.00016542395 -3.3395352e-05 0.00018515044 -389.4435 0 Loop time of 0.666061 on 1 procs for 640 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441793963 -389.443496492 -389.443496492 Force two-norm initial, final = 0.370724 2.97996e-07 Force max component initial, final = 0.312817 2.1989e-07 Final line search alpha, max atom move = 1 2.1989e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54801 | 0.54801 | 0.54801 | 0.0 | 82.28 Neigh | 0.027052 | 0.027052 | 0.027052 | 0.0 | 4.06 Comm | 0.033903 | 0.033903 | 0.033903 | 0.0 | 5.09 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.11 Other | | 0.05618 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375822 -389.46507 -389.46507 -7.6306414 20.691399 -16.604853 -26.97847 -389.46507 0 1375900 -389.46525 -389.46525 0.29240341 0.78625096 0.19771263 -0.10675337 -389.46525 0 1376000 -389.46525 -389.46525 0.059452498 0.074041994 -0.076224957 0.18054046 -389.46525 0 1376100 -389.46525 -389.46525 0.031849597 0.039667383 -0.0056829695 0.061564378 -389.46525 0 1376200 -389.46525 -389.46525 0.0030621119 -0.02900557 -0.013024861 0.051216766 -389.46525 0 1376300 -389.46525 -389.46525 9.690071e-05 0.0001203224 9.3464316e-05 7.6915418e-05 -389.46525 0 1376400 -389.46525 -389.46525 6.1823143e-08 2.340475e-06 1.1181823e-06 -3.2731878e-06 -389.46525 0 1376468 -389.46525 -389.46525 1.3376161e-08 2.786781e-08 1.0351278e-08 1.9093956e-09 -389.46525 0 Loop time of 0.763757 on 1 procs for 646 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465074609 -389.465248095 -389.465248095 Force two-norm initial, final = 0.0702106 4.18919e-11 Force max component initial, final = 0.0320326 3.30867e-11 Final line search alpha, max atom move = 1 3.30867e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65638 | 0.65638 | 0.65638 | 0.0 | 85.94 Neigh | 0.0077875 | 0.0077875 | 0.0077875 | 0.0 | 1.02 Comm | 0.028447 | 0.028447 | 0.028447 | 0.0 | 3.72 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.09 Other | | 0.07031 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376468 -389.45211 -389.45211 8.6012105 70.356547 8.6060671 -53.158982 -389.45211 0 1376500 -389.4524 -389.4524 -1.5192122 -0.57220451 -0.61210971 -3.3733225 -389.4524 0 1376600 -389.4524 -389.4524 -0.023666267 0.023363602 -0.075066639 -0.019295763 -389.4524 0 1376700 -389.4524 -389.4524 -0.015447142 -0.038493291 -0.018741392 0.010893256 -389.4524 0 1376794 -389.4524 -389.4524 -1.2354732e-05 -0.0004667601 -8.1898261e-05 0.00051159416 -389.4524 0 Loop time of 0.42714 on 1 procs for 326 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452111327 -389.452400645 -389.452400645 Force two-norm initial, final = 0.127628 1.56934e-06 Force max component initial, final = 0.0835367 6.07494e-07 Final line search alpha, max atom move = 1 6.07494e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38397 | 0.38397 | 0.38397 | 0.0 | 89.89 Neigh | 0.0075023 | 0.0075023 | 0.0075023 | 0.0 | 1.76 Comm | 0.0081444 | 0.0081444 | 0.0081444 | 0.0 | 1.91 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.08 Other | | 0.02711 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376794 -389.40585 -389.40585 98.109317 86.940354 -18.283394 225.67099 -389.40585 0 1376800 -389.40713 -389.40713 -35.116398 -31.105028 -69.816414 -4.4277527 -389.40713 0 1376900 -389.40742 -389.40742 -0.27966295 -0.94235579 -0.11070906 0.21407599 -389.40742 0 1377000 -389.40742 -389.40742 0.10262756 0.55858856 0.19776331 -0.44846919 -389.40742 0 1377100 -389.40742 -389.40742 -0.11798633 -0.14382068 -0.10953408 -0.10060424 -389.40742 0 1377200 -389.40742 -389.40742 0.00041356879 0.00039318908 0.00036728234 0.00048023495 -389.40742 0 1377300 -389.40742 -389.40742 6.7275453e-07 6.7524598e-07 1.4626023e-06 -1.1958471e-07 -389.40742 0 1377379 -389.40742 -389.40742 5.3654502e-09 1.896289e-08 7.5913897e-09 -1.0457929e-08 -389.40742 0 Loop time of 0.430401 on 1 procs for 585 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 = -389.405852047 -389.407424265 -389.407424265 Force two-norm initial, final = 0.329676 4.18137e-11 Force max component initial, final = 0.267946 2.2518e-11 Final line search alpha, max atom move = 1 2.2518e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35704 | 0.35704 | 0.35704 | 0.0 | 82.96 Neigh | 0.015949 | 0.015949 | 0.015949 | 0.0 | 3.71 Comm | 0.014023 | 0.014023 | 0.014023 | 0.0 | 3.26 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.14 Other | | 0.04266 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377379 -389.3346 -389.3346 172.57792 70.429404 35.569874 411.73448 -389.3346 0 1377400 -389.33746 -389.33746 -13.317629 -7.0960014 -59.797673 26.940788 -389.33746 0 1377500 -389.33766 -389.33766 -23.619327 -21.7073 -26.297707 -22.852973 -389.33766 0 1377600 -389.33766 -389.33766 0.29424199 0.33055742 0.53039077 0.02177779 -389.33766 0 1377700 -389.33766 -389.33766 0.66015052 0.5033021 0.22080269 1.2563468 -389.33766 0 1377800 -389.33766 -389.33766 0.00017093099 0.0036038949 -0.0038264323 0.00073533034 -389.33766 0 1377900 -389.33766 -389.33766 0.0004186119 0.0026510101 0.004876064 -0.0062712384 -389.33766 0 1378000 -389.33766 -389.33766 -0.0014036375 -0.001458046 -0.0014269864 -0.0013258802 -389.33766 0 1378052 -389.33766 -389.33766 5.334808e-05 4.7076075e-05 4.3505053e-05 6.9463113e-05 -389.33766 0 Loop time of 0.534851 on 1 procs for 673 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334595395 -389.33766364 -389.33766364 Force two-norm initial, final = 0.542954 1.12359e-07 Force max component initial, final = 0.488926 8.2478e-08 Final line search alpha, max atom move = 1 8.2478e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43618 | 0.43618 | 0.43618 | 0.0 | 81.55 Neigh | 0.026304 | 0.026304 | 0.026304 | 0.0 | 4.92 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 3.33 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.13 Other | | 0.0537 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378052 -389.24724 -389.24724 211.78056 37.231868 73.834062 524.27575 -389.24724 0 1378100 -389.25122 -389.25122 8.651346 0.26262538 15.50577 10.185642 -389.25122 0 1378200 -389.25137 -389.25137 0.31346276 -0.32793849 1.4005342 -0.13220747 -389.25137 0 1378300 -389.25137 -389.25137 -0.2789612 0.34268977 0.19615744 -1.3757308 -389.25137 0 1378400 -389.25137 -389.25137 -0.027567705 -0.034975805 0.15211183 -0.19983914 -389.25137 0 1378500 -389.25137 -389.25137 -0.0056197618 -0.0047900865 -0.0057321943 -0.0063370047 -389.25137 0 1378600 -389.25137 -389.25137 -0.00032786199 -0.00018902432 -0.00096108564 0.00016652401 -389.25137 0 1378700 -389.25137 -389.25137 -2.8636276e-07 -3.83483e-07 -3.2009834e-07 -1.5550695e-07 -389.25137 0 1378800 -389.25137 -389.25137 -8.9313877e-08 -7.4286817e-08 -1.1914431e-07 -7.4510502e-08 -389.25137 0 1378845 -389.25137 -389.25137 7.594814e-09 9.3015625e-09 1.0475977e-08 3.0069029e-09 -389.25137 0 Loop time of 1.0156 on 1 procs for 793 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247241158 -389.251367546 -389.251367546 Force two-norm initial, final = 0.676501 1.92718e-11 Force max component initial, final = 0.622706 1.24464e-11 Final line search alpha, max atom move = 1 1.24464e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87051 | 0.87051 | 0.87051 | 0.0 | 85.71 Neigh | 0.017423 | 0.017423 | 0.017423 | 0.0 | 1.72 Comm | 0.036084 | 0.036084 | 0.036084 | 0.0 | 3.55 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.08 Other | | 0.09055 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378845 -389.15268 -389.15268 247.07605 43.782576 100.95441 596.49117 -389.15268 0 1378900 -389.1574 -389.1574 -32.482673 -72.908774 2.2067933 -26.746038 -389.1574 0 1379000 -389.1575 -389.1575 -0.2058209 0.44710554 -2.6201406 1.5555724 -389.1575 0 1379100 -389.1575 -389.1575 -0.12124551 -0.029531549 -0.14091834 -0.19328662 -389.1575 0 1379200 -389.1575 -389.1575 0.033083799 0.060451419 -0.11277901 0.15157899 -389.1575 0 1379300 -389.1575 -389.1575 0.00962722 0.01388134 0.0081006039 0.0068997159 -389.1575 0 1379400 -389.1575 -389.1575 0.00012335194 0.00033849226 0.00062142809 -0.00058986453 -389.1575 0 1379500 -389.1575 -389.1575 3.6239632e-05 0.00020858265 -7.0119497e-05 -2.9744257e-05 -389.1575 0 1379600 -389.1575 -389.1575 -1.265477e-07 1.1931673e-06 -9.025987e-07 -6.7021175e-07 -389.1575 0 1379700 -389.1575 -389.1575 9.5150969e-09 -8.246942e-09 1.8285812e-08 1.8506421e-08 -389.1575 0 1379784 -389.1575 -389.1575 2.330392e-09 1.533667e-09 3.7468633e-09 1.7106459e-09 -389.1575 0 Loop time of 0.764694 on 1 procs for 939 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152678264 -389.157499326 -389.157499326 Force two-norm initial, final = 0.765608 1.07869e-11 Force max component initial, final = 0.708681 4.4532e-12 Final line search alpha, max atom move = 1 4.4532e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63248 | 0.63248 | 0.63248 | 0.0 | 82.71 Neigh | 0.017192 | 0.017192 | 0.017192 | 0.0 | 2.25 Comm | 0.020269 | 0.020269 | 0.020269 | 0.0 | 2.65 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.03 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.11 Other | | 0.09375 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379784 -389.05968 -389.05968 294.8834 116.32234 133.67352 634.65433 -389.05968 0 1379800 -389.0642 -389.0642 56.582454 54.615224 23.983401 91.148738 -389.0642 0 1379900 -389.06492 -389.06492 -17.01241 -14.227235 -37.911188 1.1011948 -389.06492 0 1380000 -389.06494 -389.06494 3.0843682 3.2411598 4.753826 1.2581189 -389.06494 0 1380100 -389.06494 -389.06494 0.30706091 0.49404813 0.60305625 -0.17592164 -389.06494 0 1380200 -389.06494 -389.06494 0.065241504 0.10634668 0.11013632 -0.020758488 -389.06494 0 1380300 -389.06494 -389.06494 0.084968736 0.1987182 0.18059718 -0.12440917 -389.06494 0 1380400 -389.06494 -389.06494 0.018872985 0.016977724 0.0074848113 0.032156418 -389.06494 0 1380500 -389.06494 -389.06494 0.14317365 0.33613288 -0.00095262959 0.094340687 -389.06494 0 1380563 -389.06494 -389.06494 -0.011020821 -0.032699702 -0.031495737 0.031132977 -389.06494 0 Loop time of 0.541418 on 1 procs for 779 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 = -389.059683267 -389.064943282 -389.064943282 Force two-norm initial, final = 0.824299 6.5811e-05 Force max component initial, final = 0.754284 3.88823e-05 Final line search alpha, max atom move = 1 3.88823e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45319 | 0.45319 | 0.45319 | 0.0 | 83.70 Neigh | 0.022927 | 0.022927 | 0.022927 | 0.0 | 4.23 Comm | 0.016441 | 0.016441 | 0.016441 | 0.0 | 3.04 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.12 Other | | 0.04803 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 70 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380563 -389.12387 -389.12387 -148.58544 -18.220981 -65.064569 -362.47076 -389.12387 0 1380600 -389.12567 -389.12567 -8.9336525 -11.821302 -12.762328 -2.217328 -389.12567 0 1380700 -389.12585 -389.12585 -1.3342634 -1.1856534 -2.2688612 -0.54827576 -389.12585 0 1380800 -389.12585 -389.12585 -0.77160329 -0.79178654 -0.84622456 -0.67679879 -389.12585 0 1380900 -389.12585 -389.12585 0.032982604 0.024579343 0.14638601 -0.072017544 -389.12585 0 1381000 -389.12585 -389.12585 0.00094076601 0.004896864 0.0030237272 -0.0050982931 -389.12585 0 1381100 -389.12585 -389.12585 0.0027893697 0.0030799764 0.0018842904 0.0034038422 -389.12585 0 1381200 -389.12585 -389.12585 0.00015259253 0.00017757293 0.00015923541 0.00012096925 -389.12585 0 1381300 -389.12585 -389.12585 4.4556412e-07 7.6002953e-07 2.0622585e-06 -1.4855957e-06 -389.12585 0 1381400 -389.12585 -389.12585 -6.2979533e-08 2.2826695e-09 -8.8163145e-08 -1.0305812e-07 -389.12585 0 1381461 -389.12585 -389.12585 3.2195425e-09 5.3473951e-09 2.9471493e-09 1.364083e-09 -389.12585 0 Loop time of 0.758528 on 1 procs for 898 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123873289 -389.125851123 -389.125851123 Force two-norm initial, final = 0.460607 8.25837e-12 Force max component initial, final = 0.430992 6.35592e-12 Final line search alpha, max atom move = 1 6.35592e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58853 | 0.58853 | 0.58853 | 0.0 | 77.59 Neigh | 0.045461 | 0.045461 | 0.045461 | 0.0 | 5.99 Comm | 0.061011 | 0.061011 | 0.061011 | 0.0 | 8.04 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.11 Other | | 0.06255 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381461 -389.04162 -389.04162 270.64455 145.38547 105.04651 561.50166 -389.04162 0 1381500 -389.04553 -389.04553 -0.25683823 5.2966485 -9.3730301 3.305867 -389.04553 0 1381600 -389.04582 -389.04582 -4.1336886 -6.5358354 -4.558226 -1.3070043 -389.04582 0 1381700 -389.04584 -389.04584 0.28565701 0.18940801 0.41271854 0.25484449 -389.04584 0 1381800 -389.04584 -389.04584 0.46311844 0.4382073 0.42263318 0.52851485 -389.04584 0 1381839 -389.04584 -389.04584 -0.00058466862 -0.016633956 -0.0056591677 0.020539118 -389.04584 0 Loop time of 0.323319 on 1 procs for 378 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041620564 -389.045839084 -389.045839084 Force two-norm initial, final = 0.7349 3.5658e-05 Force max component initial, final = 0.667458 2.44141e-05 Final line search alpha, max atom move = 1 2.44141e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24385 | 0.24385 | 0.24385 | 0.0 | 75.42 Neigh | 0.044518 | 0.044518 | 0.044518 | 0.0 | 13.77 Comm | 0.0098026 | 0.0098026 | 0.0098026 | 0.0 | 3.03 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.10 Other | | 0.02475 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 90 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381839 -388.97676 -388.97676 265.36333 183.00266 94.344633 518.74268 -388.97676 0 1381900 -388.98012 -388.98012 -8.4341852 -16.872213 -0.86589085 -7.5644519 -388.98012 0 1382000 -388.98036 -388.98036 -1.3180203 -0.64780692 -2.105127 -1.2011269 -388.98036 0 1382100 -388.98037 -388.98037 1.410395 1.151274 0.60293554 2.4769756 -388.98037 0 1382200 -388.98037 -388.98037 -1.1674454 -0.99263654 -0.66339604 -1.8463037 -388.98037 0 1382300 -388.98037 -388.98037 -0.0036635134 0.013287479 -0.018758128 -0.0055198902 -388.98037 0 1382400 -388.98037 -388.98037 -0.0015147314 -0.0056370117 0.0016901457 -0.00059732821 -388.98037 0 1382500 -388.98037 -388.98037 -0.00041330855 3.7752674e-05 -0.0007713358 -0.00050634252 -388.98037 0 1382600 -388.98037 -388.98037 -1.8410372e-06 -2.373011e-06 -2.3674271e-06 -7.8267345e-07 -388.98037 0 1382700 -388.98037 -388.98037 1.5204706e-09 1.1241779e-08 -8.9479094e-10 -5.7855764e-09 -388.98037 0 1382774 -388.98037 -388.98037 2.013406e-09 1.9749236e-09 2.3076826e-09 1.7576117e-09 -388.98037 0 Loop time of 0.742736 on 1 procs for 935 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.976759796 -388.98037255 -388.98037255 Force two-norm initial, final = 0.690646 4.73992e-12 Force max component initial, final = 0.616916 2.74607e-12 Final line search alpha, max atom move = 1 2.74607e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64609 | 0.64609 | 0.64609 | 0.0 | 86.99 Neigh | 0.016042 | 0.016042 | 0.016042 | 0.0 | 2.16 Comm | 0.019588 | 0.019588 | 0.019588 | 0.0 | 2.64 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.11 Other | | 0.06003 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382774 -388.92588 -388.92588 120.96276 -32.257989 27.537908 367.60837 -388.92588 0 1382800 -388.92747 -388.92747 12.726971 14.982756 13.073438 10.124718 -388.92747 0 1382900 -388.92779 -388.92779 10.560881 6.1750755 17.064058 8.4435102 -388.92779 0 1383000 -388.92781 -388.92781 -0.73950164 -1.3178581 -0.39256523 -0.50808157 -388.92781 0 1383100 -388.92781 -388.92781 0.0061616266 -0.031481719 -0.0016490166 0.051615615 -388.92781 0 1383200 -388.92781 -388.92781 0.0015262506 0.0021045152 -0.0027309319 0.0052051686 -388.92781 0 1383300 -388.92781 -388.92781 0.0017071692 0.0018426648 0.0016307504 0.0016480925 -388.92781 0 1383400 -388.92781 -388.92781 6.4098102e-05 0.00014033589 2.8081332e-05 2.3877079e-05 -388.92781 0 1383500 -388.92781 -388.92781 2.3161722e-08 -1.3786422e-07 1.3124128e-07 7.6108109e-08 -388.92781 0 1383541 -388.92781 -388.92781 -5.9943013e-07 -6.8297819e-07 -5.7132201e-07 -5.439902e-07 -388.92781 0 Loop time of 0.612067 on 1 procs for 767 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925875204 -388.927806618 -388.927806618 Force two-norm initial, final = 0.458887 1.26109e-09 Force max component initial, final = 0.437391 8.12967e-10 Final line search alpha, max atom move = 1 8.12967e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51735 | 0.51735 | 0.51735 | 0.0 | 84.53 Neigh | 0.028214 | 0.028214 | 0.028214 | 0.0 | 4.61 Comm | 0.017027 | 0.017027 | 0.017027 | 0.0 | 2.78 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.10 Other | | 0.0487 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383541 -388.88686 -388.88686 130.93995 54.258961 17.845301 320.71557 -388.88686 0 1383600 -388.88828 -388.88828 10.015349 20.616845 1.5098785 7.919323 -388.88828 0 1383700 -388.88839 -388.88839 -1.6232655 0.31161135 -0.28069012 -4.9007179 -388.88839 0 1383800 -388.88839 -388.88839 -1.0430833 -1.5055812 -0.73090679 -0.89276194 -388.88839 0 1383900 -388.88839 -388.88839 0.19464206 0.23295531 0.22541966 0.12555119 -388.88839 0 1384000 -388.88839 -388.88839 0.041541362 -0.062221806 -0.031712092 0.21855798 -388.88839 0 1384100 -388.88839 -388.88839 0.019014089 -0.016007715 -0.014106079 0.087156062 -388.88839 0 1384200 -388.88839 -388.88839 0.031351379 0.0091157713 0.016563722 0.068374643 -388.88839 0 1384300 -388.88839 -388.88839 0.0027631976 -0.0071032303 0.0081041581 0.007288665 -388.88839 0 1384400 -388.88839 -388.88839 -0.00029943465 -0.00012354769 -0.00035842238 -0.00041633387 -388.88839 0 1384500 -388.88839 -388.88839 2.7688986e-06 3.2228973e-06 3.0135137e-06 2.0702848e-06 -388.88839 0 1384600 -388.88839 -388.88839 4.5332617e-08 7.5209084e-08 1.7287319e-08 4.3501448e-08 -388.88839 0 1384656 -388.88839 -388.88839 -8.8819241e-09 1.9622878e-07 -1.1427243e-07 -1.0860211e-07 -388.88839 0 Loop time of 0.954295 on 1 procs for 1115 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.886857085 -388.888394277 -388.888394277 Force two-norm initial, final = 0.401287 3.01588e-10 Force max component initial, final = 0.381715 2.33633e-10 Final line search alpha, max atom move = 1 2.33633e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81825 | 0.81825 | 0.81825 | 0.0 | 85.74 Neigh | 0.019785 | 0.019785 | 0.019785 | 0.0 | 2.07 Comm | 0.036388 | 0.036388 | 0.036388 | 0.0 | 3.81 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.11 Other | | 0.07864 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384656 -388.86502 -388.86502 195.82461 229.07879 27.190638 331.2044 -388.86502 0 1384700 -388.86649 -388.86649 97.773687 45.923184 149.53036 97.867515 -388.86649 0 1384800 -388.86663 -388.86663 -0.24957829 -0.36839324 -1.1589797 0.77863803 -388.86663 0 1384900 -388.86663 -388.86663 -0.07000582 -0.35019066 -0.10437521 0.24454841 -388.86663 0 1385000 -388.86663 -388.86663 0.0075332694 -0.0087073587 0.05189181 -0.020584643 -388.86663 0 1385098 -388.86663 -388.86663 -1.4449134e-05 -0.00081690855 0.0021528147 -0.0013792536 -388.86663 0 Loop time of 0.318424 on 1 procs for 442 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.865016615 -388.866634218 -388.866634218 Force two-norm initial, final = 0.489273 3.97452e-06 Force max component initial, final = 0.394341 2.56483e-06 Final line search alpha, max atom move = 1 2.56483e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25826 | 0.25826 | 0.25826 | 0.0 | 81.11 Neigh | 0.018773 | 0.018773 | 0.018773 | 0.0 | 5.90 Comm | 0.010591 | 0.010591 | 0.010591 | 0.0 | 3.33 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.12 Other | | 0.03033 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385098 -388.86071 -388.86071 27.686456 83.789399 -11.231826 10.501796 -388.86071 0 1385100 -388.86071 -388.86071 -3.9291948 -11.73388 0.99098459 -1.0446889 -388.86071 0 1385200 -388.86076 -388.86076 -1.118065 -0.41275357 -2.1650997 -0.77634178 -388.86076 0 1385300 -388.86076 -388.86076 -0.19610243 -0.26226647 -0.061635094 -0.26440572 -388.86076 0 1385400 -388.86076 -388.86076 -0.17893643 -0.24542506 -0.036455914 -0.2549283 -388.86076 0 1385500 -388.86076 -388.86076 0.050669868 0.053821686 0.047089618 0.051098298 -388.86076 0 1385600 -388.86076 -388.86076 0.00027252456 0.00028991128 0.00026932088 0.00025834152 -388.86076 0 1385700 -388.86076 -388.86076 5.3899066e-05 4.6750108e-05 6.2944141e-05 5.2002948e-05 -388.86076 0 1385800 -388.86076 -388.86076 -2.9730942e-07 -1.7943039e-07 -3.5966655e-07 -3.5283131e-07 -388.86076 0 1385900 -388.86076 -388.86076 -1.5493591e-08 1.5726246e-08 -4.14276e-08 -2.077942e-08 -388.86076 0 1385904 -388.86076 -388.86076 -3.3377997e-09 -6.4177929e-09 3.5059877e-09 -7.1015939e-09 -388.86076 0 Loop time of 0.529794 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860707708 -388.860756943 -388.860756943 Force two-norm initial, final = 0.104384 1.402e-11 Force max component initial, final = 0.0998061 8.4596e-12 Final line search alpha, max atom move = 1 8.4596e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4592 | 0.4592 | 0.4592 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016338 | 0.016338 | 0.016338 | 0.0 | 3.08 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.13 Other | | 0.0534 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1385904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385904 -388.86439 -388.86439 -58.786445 -32.946048 -24.532452 -118.88083 -388.86439 0 1386000 -388.86452 -388.86452 0.5950399 0.14323948 1.2944709 0.34740936 -388.86452 0 1386100 -388.86452 -388.86452 -0.022392336 -0.018687449 -0.090512201 0.042022642 -388.86452 0 1386200 -388.86452 -388.86452 0.0022421588 -0.0043136843 0.010141583 0.00089857782 -388.86452 0 1386239 -388.86452 -388.86452 -0.0034976897 -0.0033375884 -0.0065899879 -0.00056549284 -388.86452 0 Loop time of 0.242036 on 1 procs for 335 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 = -388.864386429 -388.864522104 -388.864522104 Force two-norm initial, final = 0.151973 1.36536e-05 Force max component initial, final = 0.141613 7.84894e-06 Final line search alpha, max atom move = 1 7.84894e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19657 | 0.19657 | 0.19657 | 0.0 | 81.21 Neigh | 0.014259 | 0.014259 | 0.014259 | 0.0 | 5.89 Comm | 0.0079863 | 0.0079863 | 0.0079863 | 0.0 | 3.30 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.12 Other | | 0.02287 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386239 -388.88201 -388.88201 -181.64225 -250.27689 -35.158633 -259.49124 -388.88201 0 1386300 -388.8829 -388.8829 0.012407789 11.007261 5.960544 -16.930581 -388.8829 0 1386400 -388.88293 -388.88293 -0.19289388 -1.7811229 -0.35923588 1.5616772 -388.88293 0 1386500 -388.88293 -388.88293 0.0030467053 0.078063276 -0.04831376 -0.0206094 -388.88293 0 1386600 -388.88293 -388.88293 0.0076108143 0.0069010279 0.0092492116 0.0066822035 -388.88293 0 1386700 -388.88293 -388.88293 -0.00026927731 -0.0003002983 -0.00025395788 -0.00025357573 -388.88293 0 1386800 -388.88293 -388.88293 -3.0619857e-06 -3.8154838e-06 -2.0546175e-06 -3.3158559e-06 -388.88293 0 1386900 -388.88293 -388.88293 1.1342038e-07 1.7404462e-07 9.6478701e-08 6.9737816e-08 -388.88293 0 1387000 -388.88293 -388.88293 -1.5154336e-08 3.199374e-09 -7.8415546e-08 2.9753163e-08 -388.88293 0 1387018 -388.88293 -388.88293 -3.1685842e-09 -5.8023636e-09 2.221854e-09 -5.9252431e-09 -388.88293 0 Loop time of 0.880516 on 1 procs for 779 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 = -388.882006798 -388.882933258 -388.882933258 Force two-norm initial, final = 0.439092 1.09609e-11 Force max component initial, final = 0.309073 7.05663e-12 Final line search alpha, max atom move = 1 7.05663e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7169 | 0.7169 | 0.7169 | 0.0 | 81.42 Neigh | 0.064924 | 0.064924 | 0.064924 | 0.0 | 7.37 Comm | 0.017754 | 0.017754 | 0.017754 | 0.0 | 2.02 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.08 Other | | 0.08008 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387018 -388.91559 -388.91559 -120.59614 -89.488767 -27.010518 -245.28914 -388.91559 0 1387100 -388.91647 -388.91647 1.369451 0.19882701 1.6872158 2.2223103 -388.91647 0 1387200 -388.91648 -388.91648 -0.040121808 -0.036391558 -0.061791642 -0.022182222 -388.91648 0 1387300 -388.91648 -388.91648 0.03652438 0.030457527 0.044119655 0.034995959 -388.91648 0 1387358 -388.91648 -388.91648 0.00088810476 0.0043921829 -0.010044002 0.0083161336 -388.91648 0 Loop time of 0.25564 on 1 procs for 340 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.915591768 -388.916484996 -388.916484996 Force two-norm initial, final = 0.325343 1.64457e-05 Force max component initial, final = 0.292068 1.19561e-05 Final line search alpha, max atom move = 1 1.19561e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20756 | 0.20756 | 0.20756 | 0.0 | 81.19 Neigh | 0.016072 | 0.016072 | 0.016072 | 0.0 | 6.29 Comm | 0.0082073 | 0.0082073 | 0.0082073 | 0.0 | 3.21 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.12 Other | | 0.02344 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387358 -388.95986 -388.95986 -96.2588 6.4387425 -30.483897 -264.73124 -388.95986 0 1387400 -388.96095 -388.96095 -13.752693 -10.5382 -22.458305 -8.2615735 -388.96095 0 1387500 -388.96099 -388.96099 -2.0941316 -3.0249339 -1.5074049 -1.7500561 -388.96099 0 1387600 -388.96099 -388.96099 -0.68892971 -0.085273874 -1.3711062 -0.61040908 -388.96099 0 1387700 -388.96099 -388.96099 -0.022270882 -0.058167599 -0.010344244 0.0016991972 -388.96099 0 1387800 -388.96099 -388.96099 0.0040487879 0.0041512904 -0.0019855159 0.0099805892 -388.96099 0 1387900 -388.96099 -388.96099 1.5952767e-05 1.9157938e-05 0.00075252818 -0.00072382782 -388.96099 0 1388000 -388.96099 -388.96099 0.00023902977 0.00024923812 0.00012566467 0.00034218651 -388.96099 0 1388100 -388.96099 -388.96099 -2.9104153e-07 -1.2214175e-06 -2.4666938e-06 2.8149867e-06 -388.96099 0 1388200 -388.96099 -388.96099 -1.0120458e-08 -7.6323304e-08 4.1528012e-08 4.4339193e-09 -388.96099 0 1388271 -388.96099 -388.96099 3.1245728e-09 3.0640071e-09 4.4836416e-09 1.8260696e-09 -388.96099 0 Loop time of 0.699766 on 1 procs for 913 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.959860895 -388.960993241 -388.960993241 Force two-norm initial, final = 0.334876 8.73709e-12 Force max component initial, final = 0.315151 5.3365e-12 Final line search alpha, max atom move = 1 5.3365e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59437 | 0.59437 | 0.59437 | 0.0 | 84.94 Neigh | 0.011133 | 0.011133 | 0.011133 | 0.0 | 1.59 Comm | 0.018982 | 0.018982 | 0.018982 | 0.0 | 2.71 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.11 Other | | 0.07435 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388271 -389.01245 -389.01245 -186.00413 -129.24159 -70.772746 -357.99806 -389.01245 0 1388300 -389.01441 -389.01441 -3.0018234 -6.3970606 1.295604 -3.9040136 -389.01441 0 1388400 -389.01457 -389.01457 6.2396044 7.5230962 5.2403495 5.9553676 -389.01457 0 1388500 -389.01457 -389.01457 -1.8956927 -0.93561822 -3.2974398 -1.4540201 -389.01457 0 1388600 -389.01457 -389.01457 -0.10066509 0.62714929 -0.11817443 -0.81097014 -389.01457 0 1388700 -389.01457 -389.01457 0.00091554491 0.0053445511 -0.0021028063 -0.0004951101 -389.01457 0 1388800 -389.01457 -389.01457 1.686823e-05 0.00038204429 -0.00011108479 -0.00022035481 -389.01457 0 1388871 -389.01457 -389.01457 -8.8494904e-05 -0.00018874417 -1.1522177e-05 -6.5218363e-05 -389.01457 0 Loop time of 0.582478 on 1 procs for 600 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012451885 -389.014570337 -389.014570337 Force two-norm initial, final = 0.483555 2.48581e-07 Force max component initial, final = 0.426107 2.24602e-07 Final line search alpha, max atom move = 1 2.24602e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49244 | 0.49244 | 0.49244 | 0.0 | 84.54 Neigh | 0.022323 | 0.022323 | 0.022323 | 0.0 | 3.83 Comm | 0.014079 | 0.014079 | 0.014079 | 0.0 | 2.42 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.09 Other | | 0.05299 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388871 -389.07721 -389.07721 -235.76067 -195.53021 -91.95893 -419.79286 -389.07721 0 1388900 -389.07995 -389.07995 2.5695461 12.899114 -7.6249444 2.434469 -389.07995 0 1389000 -389.08018 -389.08018 6.7235053 12.005005 12.969219 -4.8037074 -389.08018 0 1389100 -389.08018 -389.08018 0.14078643 -0.42983538 0.25894239 0.59325228 -389.08018 0 1389200 -389.08018 -389.08018 -0.090500764 -0.054326201 -0.11837203 -0.098804058 -389.08018 0 1389300 -389.08018 -389.08018 -0.00054291336 0.0018107556 -0.003303759 -0.00013573671 -389.08018 0 1389323 -389.08018 -389.08018 0.00018100317 0.00053512431 0.00044490068 -0.00043701547 -389.08018 0 Loop time of 0.412405 on 1 procs for 452 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.077207463 -389.080181982 -389.080181982 Force two-norm initial, final = 0.58925 2.68814e-06 Force max component initial, final = 0.499503 6.36578e-07 Final line search alpha, max atom move = 1 6.36578e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34047 | 0.34047 | 0.34047 | 0.0 | 82.56 Neigh | 0.019161 | 0.019161 | 0.019161 | 0.0 | 4.65 Comm | 0.010325 | 0.010325 | 0.010325 | 0.0 | 2.50 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.10 Other | | 0.04197 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389323 -389.15019 -389.15019 -241.6331 -154.82286 -89.649828 -480.42663 -389.15019 0 1389400 -389.15426 -389.15426 -2.22582 -2.790685 -2.9727953 -0.91397963 -389.15426 0 1389500 -389.15435 -389.15435 0.89457311 1.4679509 -0.34428554 1.560054 -389.15435 0 1389600 -389.15436 -389.15436 -0.99313526 -0.60287836 -0.95569059 -1.4208368 -389.15436 0 1389700 -389.15436 -389.15436 1.3111619 1.8666656 2.4125007 -0.34568063 -389.15436 0 1389800 -389.15436 -389.15436 0.51584804 0.28867029 0.0033215713 1.2555523 -389.15436 0 1389900 -389.15436 -389.15436 0.028057493 0.021446014 0.025827114 0.03689935 -389.15436 0 1390000 -389.15436 -389.15436 0.05848174 0.026211926 0.13116234 0.018070957 -389.15436 0 1390100 -389.15436 -389.15436 -0.00028463921 -0.00051261509 -0.00045570682 0.00011440426 -389.15436 0 1390200 -389.15436 -389.15436 -1.1932331e-05 5.8767408e-06 2.4359297e-05 -6.6033031e-05 -389.15436 0 1390300 -389.15436 -389.15436 -3.0360148e-08 -1.1219295e-06 -2.4055924e-07 1.2714083e-06 -389.15436 0 1390400 -389.15436 -389.15436 1.7030856e-09 -1.064249e-09 3.854066e-09 2.3194399e-09 -389.15436 0 1390500 -389.15436 -389.15436 3.279223e-09 2.0574618e-09 4.5715614e-09 3.2086458e-09 -389.15436 0 1390517 -389.15436 -389.15436 -6.9525864e-09 7.8561346e-10 -1.1519335e-08 -1.0124038e-08 -389.15436 0 Loop time of 0.843643 on 1 procs for 1194 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 = -389.150188939 -389.154357165 -389.154357165 Force two-norm initial, final = 0.640258 1.9177e-11 Force max component initial, final = 0.571439 1.36939e-11 Final line search alpha, max atom move = 1 1.36939e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69423 | 0.69423 | 0.69423 | 0.0 | 82.29 Neigh | 0.041732 | 0.041732 | 0.041732 | 0.0 | 4.95 Comm | 0.0274 | 0.0274 | 0.0274 | 0.0 | 3.25 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.03 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.12 Other | | 0.07898 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390517 -389.23069 -389.23069 -290.11116 -128.47801 -67.541758 -674.31372 -389.23069 0 1390600 -389.23617 -389.23617 -11.584375 0.37234344 -27.369944 -7.7555227 -389.23617 0 1390700 -389.23628 -389.23628 -0.27993714 0.07096872 -0.51521544 -0.3955647 -389.23628 0 1390800 -389.23628 -389.23628 -2.079506 -1.9819305 -4.331466 0.074878582 -389.23628 0 1390900 -389.23628 -389.23628 -0.16800654 -0.13966349 -0.24346142 -0.1208947 -389.23628 0 1391000 -389.23628 -389.23628 -0.011809776 -0.01404064 -0.0092041549 -0.012184533 -389.23628 0 1391100 -389.23628 -389.23628 -0.1294242 -0.18278392 -0.07839978 -0.1270889 -389.23628 0 1391200 -389.23628 -389.23628 -0.023066262 -0.0068156728 -0.041194133 -0.021188979 -389.23628 0 1391300 -389.23628 -389.23628 0.0019580955 0.015594429 -0.0064213572 -0.0032987859 -389.23628 0 1391351 -389.23628 -389.23628 -7.031174e-05 0.0010539815 -0.00033966747 -0.00092524924 -389.23628 0 Loop time of 1.27669 on 1 procs for 834 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230690948 -389.236278849 -389.236278849 Force two-norm initial, final = 0.847823 1.88418e-06 Force max component initial, final = 0.801675 1.25233e-06 Final line search alpha, max atom move = 1 1.25233e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0087 | 1.0087 | 1.0087 | 0.0 | 79.01 Neigh | 0.082261 | 0.082261 | 0.082261 | 0.0 | 6.44 Comm | 0.0374 | 0.0374 | 0.0374 | 0.0 | 2.93 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.06 Other | | 0.1474 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391351 -389.31248 -389.31248 -221.85758 -72.270859 -37.010649 -556.29123 -389.31248 0 1391400 -389.31637 -389.31637 -21.564365 -53.612493 -9.3105625 -1.7700407 -389.31637 0 1391500 -389.31658 -389.31658 1.5617939 2.8887716 -2.1444536 3.9410637 -389.31658 0 1391600 -389.31658 -389.31658 0.78913172 -2.5233423 2.8972288 1.9935087 -389.31658 0 1391700 -389.31659 -389.31659 -0.13363872 -0.079047295 -0.32061225 -0.0012566287 -389.31659 0 1391800 -389.31659 -389.31659 0.0064871448 -0.067158094 -0.078686259 0.16530579 -389.31659 0 1391900 -389.31659 -389.31659 0.017651598 0.014969576 -0.02130005 0.059285269 -389.31659 0 1392000 -389.31659 -389.31659 0.054737015 0.057965712 0.055247237 0.050998097 -389.31659 0 1392100 -389.31659 -389.31659 0.012124566 0.013293843 0.014254177 0.0088256762 -389.31659 0 1392200 -389.31659 -389.31659 0.00037352963 0.0010491907 -0.00093467612 0.0010060744 -389.31659 0 1392278 -389.31659 -389.31659 4.7166139e-06 1.0133456e-05 1.0179607e-05 -6.1632211e-06 -389.31659 0 Loop time of 0.967722 on 1 procs for 927 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 = -389.312479629 -389.316585705 -389.316585705 Force two-norm initial, final = 0.697946 2.29654e-08 Force max component initial, final = 0.661023 1.2091e-08 Final line search alpha, max atom move = 1 1.2091e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82091 | 0.82091 | 0.82091 | 0.0 | 84.83 Neigh | 0.050882 | 0.050882 | 0.050882 | 0.0 | 5.26 Comm | 0.03329 | 0.03329 | 0.03329 | 0.0 | 3.44 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.08 Other | | 0.06166 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392278 -389.38163 -389.38163 -148.75752 -59.609842 6.6762815 -393.33901 -389.38163 0 1392300 -389.38393 -389.38393 32.776957 21.698432 25.150752 51.481688 -389.38393 0 1392400 -389.38418 -389.38418 -1.3653775 -1.1659467 -1.4783193 -1.4518665 -389.38418 0 1392500 -389.38419 -389.38419 -0.25203036 -0.56632083 -0.040732908 -0.14903735 -389.38419 0 1392600 -389.38419 -389.38419 -0.30436212 -0.26596899 0.073426961 -0.72054432 -389.38419 0 1392700 -389.38419 -389.38419 0.32468619 0.071659363 0.28026186 0.62213734 -389.38419 0 1392800 -389.38419 -389.38419 0.27066763 0.16370056 0.2691308 0.37917154 -389.38419 0 1392900 -389.38419 -389.38419 0.30961936 0.1636078 0.51227059 0.25297969 -389.38419 0 1393000 -389.38419 -389.38419 0.09386392 -0.20056044 0.083015277 0.39913692 -389.38419 0 1393100 -389.38419 -389.38419 0.0042726045 0.020459402 -0.0097081203 0.0020665316 -389.38419 0 1393200 -389.38419 -389.38419 0.0013877757 0.0014400433 0.001468822 0.0012544618 -389.38419 0 1393205 -389.38419 -389.38419 -0.0025426116 -0.0049216402 0.00096057275 -0.0036667674 -389.38419 0 Loop time of 0.674848 on 1 procs for 927 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 = -389.381626668 -389.384187064 -389.384187064 Force two-norm initial, final = 0.502247 7.50852e-06 Force max component initial, final = 0.467225 5.84426e-06 Final line search alpha, max atom move = 1 5.84426e-06 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55733 | 0.55733 | 0.55733 | 0.0 | 82.59 Neigh | 0.031164 | 0.031164 | 0.031164 | 0.0 | 4.62 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 3.22 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.12 Other | | 0.06359 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 102 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393205 -389.42885 -389.42885 -70.542599 -41.394753 33.685341 -203.91838 -389.42885 0 1393300 -389.43001 -389.43001 -2.3083728 2.1610742 -6.5278419 -2.5583509 -389.43001 0 1393400 -389.43002 -389.43002 -0.098914986 -0.32041373 0.039209789 -0.01554101 -389.43002 0 1393500 -389.43002 -389.43002 -0.011814197 -0.006676265 -0.029308711 0.00054238572 -389.43002 0 1393600 -389.43002 -389.43002 0.04426862 0.053166584 0.079817191 -0.0001779133 -389.43002 0 1393700 -389.43002 -389.43002 0.00028165143 -1.4967097e-05 -0.0013947658 0.0022546872 -389.43002 0 1393740 -389.43002 -389.43002 6.2916826e-05 0.00047712246 -0.00045249883 0.00016412685 -389.43002 0 Loop time of 0.460944 on 1 procs for 535 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428852114 -389.430018547 -389.430018547 Force two-norm initial, final = 0.278052 8.10132e-07 Force max component initial, final = 0.242166 5.66527e-07 Final line search alpha, max atom move = 1 5.66527e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37768 | 0.37768 | 0.37768 | 0.0 | 81.94 Neigh | 0.0202 | 0.0202 | 0.0202 | 0.0 | 4.38 Comm | 0.012733 | 0.012733 | 0.012733 | 0.0 | 2.76 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.10 Other | | 0.04976 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393740 -389.44879 -389.44879 5.1848617 20.572471 10.351803 -15.369689 -389.44879 0 1393800 -389.44891 -389.44891 -1.612248 0.48866052 -2.3862437 -2.939161 -389.44891 0 1393900 -389.44891 -389.44891 -0.86632486 -1.2601046 -1.7760992 0.43722924 -389.44891 0 1394000 -389.44891 -389.44891 -0.41250472 -0.91258346 -0.27397555 -0.05095514 -389.44891 0 1394100 -389.44891 -389.44891 -0.044500052 0.27568377 -0.073604516 -0.33557942 -389.44891 0 1394200 -389.44891 -389.44891 0.018192104 0.019390725 0.018740135 0.016445451 -389.44891 0 1394300 -389.44891 -389.44891 0.0044530879 0.0025129259 0.0061873767 0.0046589612 -389.44891 0 1394400 -389.44891 -389.44891 0.00011038561 0.00031420506 -2.3059153e-05 4.0010917e-05 -389.44891 0 1394500 -389.44891 -389.44891 7.6417629e-08 -2.1935979e-06 -1.0609881e-06 3.4838389e-06 -389.44891 0 1394600 -389.44891 -389.44891 -1.2771024e-08 -1.7620004e-08 -1.8283532e-08 -2.4095359e-09 -389.44891 0 1394700 -389.44891 -389.44891 -9.9031114e-10 -8.035906e-10 -2.6873639e-09 5.2002109e-10 -389.44891 0 1394705 -389.44891 -389.44891 9.7731276e-10 6.6276276e-10 8.5958806e-10 1.4095874e-09 -389.44891 0 Loop time of 0.832293 on 1 procs for 965 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 = -389.44878923 -389.448913272 -389.448913272 Force two-norm initial, final = 0.0553206 6.56853e-12 Force max component initial, final = 0.0244281 1.70297e-12 Final line search alpha, max atom move = 1 1.70297e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69382 | 0.69382 | 0.69382 | 0.0 | 83.36 Neigh | 0.0046372 | 0.0046372 | 0.0046372 | 0.0 | 0.56 Comm | 0.052238 | 0.052238 | 0.052238 | 0.0 | 6.28 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.11 Other | | 0.08051 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394705 -389.436 -389.436 -20.712511 8.4105596 -12.896909 -57.651184 -389.436 0 1394800 -389.43625 -389.43625 -0.16511755 -0.12343535 -0.17704558 -0.19487172 -389.43625 0 1394900 -389.43625 -389.43625 -0.20372322 -0.036181952 -0.26887351 -0.30611419 -389.43625 0 1395000 -389.43625 -389.43625 -0.103793 -0.091633321 -0.17592794 -0.043817757 -389.43625 0 1395100 -389.43625 -389.43625 -0.087472988 -0.067035899 -0.093780623 -0.10160244 -389.43625 0 1395161 -389.43625 -389.43625 0.0087903652 0.0053054551 0.0085557572 0.012509883 -389.43625 0 Loop time of 0.63007 on 1 procs for 456 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435995467 -389.436254181 -389.436254181 Force two-norm initial, final = 0.0985064 1.9602e-05 Force max component initial, final = 0.0684556 1.4855e-05 Final line search alpha, max atom move = 1 1.4855e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54953 | 0.54953 | 0.54953 | 0.0 | 87.22 Neigh | 0.0050492 | 0.0050492 | 0.0050492 | 0.0 | 0.80 Comm | 0.0094862 | 0.0094862 | 0.0094862 | 0.0 | 1.51 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.07 Other | | 0.06549 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395161 -389.38811 -389.38811 155.86776 144.24128 52.204176 271.15784 -389.38811 0 1395200 -389.38999 -389.38999 1.3349892 -2.0998119 -4.3042411 10.409021 -389.38999 0 1395300 -389.39002 -389.39002 2.1822406 1.5785017 1.4060892 3.5621311 -389.39002 0 1395400 -389.39002 -389.39002 -0.055774762 -0.16108349 0.023882737 -0.030123528 -389.39002 0 1395500 -389.39002 -389.39002 -0.029391703 -0.040366936 -0.035100699 -0.012707472 -389.39002 0 1395600 -389.39002 -389.39002 0.00050525323 -0.00040240058 -0.0097533415 0.011671502 -389.39002 0 1395700 -389.39002 -389.39002 0.021456697 0.023900908 0.067830218 -0.027361034 -389.39002 0 1395720 -389.39002 -389.39002 -0.012875801 -0.0090391276 -0.013019286 -0.016568989 -389.39002 0 Loop time of 0.712801 on 1 procs for 559 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388110839 -389.390023321 -389.390023321 Force two-norm initial, final = 0.410213 3.22096e-05 Force max component initial, final = 0.321964 1.96738e-05 Final line search alpha, max atom move = 1 1.96738e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57485 | 0.57485 | 0.57485 | 0.0 | 80.65 Neigh | 0.036257 | 0.036257 | 0.036257 | 0.0 | 5.09 Comm | 0.029905 | 0.029905 | 0.029905 | 0.0 | 4.20 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.08 Other | | 0.07114 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395720 -389.31163 -389.31163 223.82916 145.48633 53.552924 472.44821 -389.31163 0 1395800 -389.31538 -389.31538 2.2532785 12.855558 -2.9194987 -3.1762237 -389.31538 0 1395900 -389.3154 -389.3154 -0.5163423 -0.60540177 -0.52346876 -0.42015638 -389.3154 0 1396000 -389.3154 -389.3154 0.16239592 0.11813244 0.18242275 0.18663259 -389.3154 0 1396100 -389.3154 -389.3154 -0.089052826 0.024950749 -0.18319665 -0.10891258 -389.3154 0 1396200 -389.3154 -389.3154 -0.018108786 -0.004860133 -0.026118112 -0.023348111 -389.3154 0 1396300 -389.3154 -389.3154 -2.9069295e-05 -0.00010184104 9.7353263e-05 -8.2720111e-05 -389.3154 0 1396400 -389.3154 -389.3154 -1.9923617e-05 -3.9208078e-05 8.1437063e-06 -2.870648e-05 -389.3154 0 1396500 -389.3154 -389.3154 3.337855e-09 5.0885641e-08 2.9773648e-08 -7.0645725e-08 -389.3154 0 1396600 -389.3154 -389.3154 1.0244326e-08 5.3726404e-09 3.0995647e-08 -5.6353089e-09 -389.3154 0 1396614 -389.3154 -389.3154 1.2529017e-08 3.466423e-08 2.3903379e-08 -2.0980558e-08 -389.3154 0 Loop time of 0.824076 on 1 procs for 894 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 = -389.311628381 -389.315399373 -389.315399373 Force two-norm initial, final = 0.637895 5.66908e-11 Force max component initial, final = 0.561068 4.11792e-11 Final line search alpha, max atom move = 1 4.11792e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.698 | 0.698 | 0.698 | 0.0 | 84.70 Neigh | 0.025762 | 0.025762 | 0.025762 | 0.0 | 3.13 Comm | 0.021452 | 0.021452 | 0.021452 | 0.0 | 2.60 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.10 Other | | 0.07784 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396614 -389.21721 -389.21721 210.57718 42.72844 17.332446 571.67066 -389.21721 0 1396700 -389.22195 -389.22195 -8.9128067 -7.7475579 -5.3154356 -13.675426 -389.22195 0 1396800 -389.222 -389.222 1.0199122 0.15423925 1.1026821 1.8028152 -389.222 0 1396900 -389.222 -389.222 0.68756104 0.93603026 1.075117 0.051535823 -389.222 0 1397000 -389.222 -389.222 0.32876824 0.25841101 0.43304441 0.29484929 -389.222 0 1397100 -389.222 -389.222 0.00091253291 -0.0083601456 0.027067602 -0.015969858 -389.222 0 1397116 -389.222 -389.222 -0.00040115811 0.0085381087 0.004892039 -0.014633622 -389.222 0 Loop time of 0.565634 on 1 procs for 502 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 = -389.217213512 -389.221998323 -389.221998323 Force two-norm initial, final = 0.731312 2.66733e-05 Force max component initial, final = 0.679089 1.73802e-05 Final line search alpha, max atom move = 1 1.73802e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45984 | 0.45984 | 0.45984 | 0.0 | 81.30 Neigh | 0.032274 | 0.032274 | 0.032274 | 0.0 | 5.71 Comm | 0.026109 | 0.026109 | 0.026109 | 0.0 | 4.62 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.09 Other | | 0.04682 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397116 -389.11446 -389.11446 247.64926 36.896 51.836147 654.21563 -389.11446 0 1397200 -389.12011 -389.12011 26.704587 12.958998 36.460305 30.694457 -389.12011 0 1397300 -389.12014 -389.12014 -1.4446849 -1.3980086 1.1766756 -4.1127216 -389.12014 0 1397400 -389.12015 -389.12015 -0.013265887 0.077509393 0.13504415 -0.2523512 -389.12015 0 1397500 -389.12015 -389.12015 0.10472422 0.088208579 0.1080916 0.11787247 -389.12015 0 1397548 -389.12015 -389.12015 0.0052162152 -0.0032479408 -0.028380931 0.047277517 -389.12015 0 Loop time of 0.643033 on 1 procs for 432 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11445789 -389.120145622 -389.120145622 Force two-norm initial, final = 0.829776 6.58442e-05 Force max component initial, final = 0.777361 5.61661e-05 Final line search alpha, max atom move = 1 5.61661e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53078 | 0.53078 | 0.53078 | 0.0 | 82.54 Neigh | 0.07148 | 0.07148 | 0.07148 | 0.0 | 11.12 Comm | 0.01096 | 0.01096 | 0.01096 | 0.0 | 1.70 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.07 Other | | 0.02928 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397548 -389.01282 -389.01282 303.76994 111.45336 93.366436 706.49003 -389.01282 0 1397600 -389.01891 -389.01891 33.456549 31.011644 31.080837 38.277166 -389.01891 0 1397700 -389.01918 -389.01918 0.092399429 0.92531412 -0.57273088 -0.075384949 -389.01918 0 1397800 -389.01918 -389.01918 -0.73689351 -0.6222683 -0.80550501 -0.78290722 -389.01918 0 1397900 -389.01918 -389.01918 0.0308011 0.044906931 0.031590731 0.015905638 -389.01918 0 1398000 -389.01918 -389.01918 -0.0051792449 0.00075726999 -0.0041965447 -0.01209846 -389.01918 0 1398100 -389.01918 -389.01918 -2.324453e-07 -4.8555544e-06 2.0571512e-06 2.1010672e-06 -389.01918 0 1398200 -389.01918 -389.01918 -1.8167464e-06 -3.5667647e-06 4.2411151e-06 -6.1245897e-06 -389.01918 0 1398300 -389.01918 -389.01918 -5.6403448e-09 -3.4966421e-08 -4.3027757e-09 2.2348163e-08 -389.01918 0 1398400 -389.01918 -389.01918 2.9002024e-09 3.932813e-09 2.1035668e-09 2.6642274e-09 -389.01918 0 1398412 -389.01918 -389.01918 4.938165e-10 -2.1915071e-11 6.4251535e-11 1.439113e-09 -389.01918 0 Loop time of 0.806021 on 1 procs for 864 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01281789 -389.019178729 -389.019178729 Force two-norm initial, final = 0.902078 3.42388e-12 Force max component initial, final = 0.839777 1.71039e-12 Final line search alpha, max atom move = 1 1.71039e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65437 | 0.65437 | 0.65437 | 0.0 | 81.19 Neigh | 0.058679 | 0.058679 | 0.058679 | 0.0 | 7.28 Comm | 0.035706 | 0.035706 | 0.035706 | 0.0 | 4.43 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.09 Other | | 0.05632 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398412 -388.92252 -388.92252 381.44841 252.30199 141.3265 750.71674 -388.92252 0 1398500 -388.92984 -388.92984 -10.480125 -6.6915266 -19.422138 -5.3267092 -388.92984 0 1398600 -388.92997 -388.92997 0.57637975 1.4043594 -1.9740625 2.2988424 -388.92997 0 1398700 -388.92997 -388.92997 1.0463327 1.0445535 1.1818529 0.91259183 -388.92997 0 1398800 -388.92997 -388.92997 -0.019542642 -0.0024916793 -0.016367733 -0.039768514 -388.92997 0 1398900 -388.92997 -388.92997 0.011221551 0.0084748606 0.01511369 0.010076104 -388.92997 0 1399000 -388.92997 -388.92997 -1.0698946e-05 0.00011202941 -0.00014643313 2.3068846e-06 -388.92997 0 1399100 -388.92997 -388.92997 -1.107162e-06 -4.0234486e-06 2.2931463e-06 -1.5911836e-06 -388.92997 0 1399200 -388.92997 -388.92997 2.4184449e-08 1.4061538e-08 2.4617822e-08 3.3873987e-08 -388.92997 0 1399280 -388.92997 -388.92997 -1.4134053e-09 1.2937133e-09 -1.3941585e-08 8.4076557e-09 -388.92997 0 Loop time of 0.859741 on 1 procs for 868 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.922524112 -388.929974942 -388.929974942 Force two-norm initial, final = 0.995614 2.05767e-11 Force max component initial, final = 0.892789 1.65942e-11 Final line search alpha, max atom move = 1 1.65942e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64195 | 0.64195 | 0.64195 | 0.0 | 74.67 Neigh | 0.10821 | 0.10821 | 0.10821 | 0.0 | 12.59 Comm | 0.020211 | 0.020211 | 0.020211 | 0.0 | 2.35 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.08 Other | | 0.08851 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 116 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399280 -388.85377 -388.85377 348.53359 215.18373 137.66018 692.75685 -388.85377 0 1399300 -388.85889 -388.85889 -40.405808 -43.745733 -50.003529 -27.468162 -388.85889 0 1399400 -388.86047 -388.86047 -99.948634 -117.12355 -32.87024 -149.85211 -388.86047 0 1399500 -388.86068 -388.86068 -1.1304197 -0.95384378 -0.9087116 -1.5287039 -388.86068 0 1399600 -388.86068 -388.86068 -0.96923817 -0.66048201 -0.48574473 -1.7614878 -388.86068 0 1399700 -388.86068 -388.86068 -0.54641987 -0.27324258 -0.442604 -0.92341302 -388.86068 0 1399800 -388.86068 -388.86068 -0.047786251 -0.28162124 0.099798938 0.038463544 -388.86068 0 1399900 -388.86068 -388.86068 -0.034227973 -0.050520487 -0.032612912 -0.019550519 -388.86068 0 1400000 -388.86068 -388.86068 -0.01302451 -0.012794158 -0.013823979 -0.012455394 -388.86068 0 1400100 -388.86068 -388.86068 0.0012958144 0.0011039102 0.0019324874 0.00085104545 -388.86068 0 1400191 -388.86068 -388.86068 -5.0917624e-07 -1.1454669e-05 3.4234315e-06 6.5037091e-06 -388.86068 0 Loop time of 0.659347 on 1 procs for 911 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.853771409 -388.860683391 -388.860683391 Force two-norm initial, final = 0.90969 1.8897e-08 Force max component initial, final = 0.824455 1.36432e-08 Final line search alpha, max atom move = 1 1.36432e-08 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52693 | 0.52693 | 0.52693 | 0.0 | 79.92 Neigh | 0.049995 | 0.049995 | 0.049995 | 0.0 | 7.58 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 3.31 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.12 Other | | 0.05962 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400191 -388.80243 -388.80243 245.87984 113.15596 96.576038 527.90753 -388.80243 0 1400200 -388.80508 -388.80508 -339.38986 -357.9012 -386.04384 -274.22455 -388.80508 0 1400300 -388.80615 -388.80615 12.746674 13.107507 0.22751035 24.905004 -388.80615 0 1400400 -388.80618 -388.80618 -0.009494352 0.020113095 -0.028691177 -0.019904974 -388.80618 0 1400500 -388.80618 -388.80618 -0.0090132222 0.012392619 0.012162355 -0.051594641 -388.80618 0 1400600 -388.80618 -388.80618 0.0031031898 0.0029220904 0.0027968511 0.0035906279 -388.80618 0 1400700 -388.80618 -388.80618 -6.4312475e-05 -0.00040368374 0.00057051096 -0.00035976464 -388.80618 0 1400800 -388.80618 -388.80618 -1.9506145e-07 7.393904e-07 -1.8672753e-06 5.4270057e-07 -388.80618 0 1400900 -388.80618 -388.80618 -2.2395991e-07 -2.236844e-07 -2.1496613e-07 -2.3322919e-07 -388.80618 0 1401000 -388.80618 -388.80618 4.0875464e-09 -1.5218539e-09 -7.281573e-09 2.1066066e-08 -388.80618 0 1401100 -388.80618 -388.80618 1.3131474e-10 -8.8763744e-10 -5.1827421e-09 6.4643238e-09 -388.80618 0 1401137 -388.80618 -388.80618 4.5636923e-10 -1.6815646e-09 -2.2242399e-10 3.2730963e-09 -388.80618 0 Loop time of 0.699578 on 1 procs for 946 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.802427058 -388.806176884 -388.806176884 Force two-norm initial, final = 0.676412 5.62005e-12 Force max component initial, final = 0.628754 3.8979e-12 Final line search alpha, max atom move = 1 3.8979e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58233 | 0.58233 | 0.58233 | 0.0 | 83.24 Neigh | 0.031424 | 0.031424 | 0.031424 | 0.0 | 4.49 Comm | 0.021572 | 0.021572 | 0.021572 | 0.0 | 3.08 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.12 Other | | 0.0632 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401137 -388.76121 -388.76121 177.50873 161.36708 59.145017 312.01411 -388.76121 0 1401200 -388.7633 -388.7633 -2.5770727 -3.7577818 -3.7304747 -0.24296151 -388.7633 0 1401300 -388.76336 -388.76336 -0.32271238 -0.44684513 -0.75723454 0.23594254 -388.76336 0 1401400 -388.76336 -388.76336 0.16668481 0.47400322 -0.21315433 0.23920553 -388.76336 0 1401500 -388.76336 -388.76336 -0.94969534 -0.80442427 -0.85296113 -1.1917006 -388.76336 0 1401600 -388.76336 -388.76336 -0.016579295 -0.043225546 0.029806593 -0.036318932 -388.76336 0 1401695 -388.76336 -388.76336 0.0012767541 0.0021697896 0.0011010553 0.00055941738 -388.76336 0 Loop time of 0.643139 on 1 procs for 558 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.761205364 -388.763364158 -388.763364158 Force two-norm initial, final = 0.445308 3.2476e-06 Force max component initial, final = 0.371793 2.58616e-06 Final line search alpha, max atom move = 1 2.58616e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5669 | 0.5669 | 0.5669 | 0.0 | 88.15 Neigh | 0.022809 | 0.022809 | 0.022809 | 0.0 | 3.55 Comm | 0.013633 | 0.013633 | 0.013633 | 0.0 | 2.12 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.08 Other | | 0.03917 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401695 -388.73419 -388.73419 195.13575 279.12781 56.380469 249.89898 -388.73419 0 1401700 -388.7351 -388.7351 56.271178 182.16786 -155.84212 142.48779 -388.7351 0 1401800 -388.73588 -388.73588 4.2310795 4.1653639 4.2780885 4.2497861 -388.73588 0 1401900 -388.73589 -388.73589 0.085860694 0.078342404 0.065878722 0.11336096 -388.73589 0 1402000 -388.73589 -388.73589 0.34511616 0.61114814 0.31752601 0.10667434 -388.73589 0 1402100 -388.73589 -388.73589 -0.017548112 0.23129238 0.053994714 -0.33793143 -388.73589 0 1402200 -388.73589 -388.73589 0.043119141 0.036831667 0.049376424 0.043149333 -388.73589 0 1402300 -388.73589 -388.73589 0.0054744374 -0.010057245 0.043378152 -0.016897594 -388.73589 0 1402389 -388.73589 -388.73589 0.0071232943 0.0024921908 0.0015370482 0.017340644 -388.73589 0 Loop time of 0.524642 on 1 procs for 694 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.734189731 -388.735893283 -388.735893283 Force two-norm initial, final = 0.464344 2.344e-05 Force max component initial, final = 0.332734 2.06734e-05 Final line search alpha, max atom move = 1 2.06734e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42581 | 0.42581 | 0.42581 | 0.0 | 81.16 Neigh | 0.033091 | 0.033091 | 0.033091 | 0.0 | 6.31 Comm | 0.017022 | 0.017022 | 0.017022 | 0.0 | 3.24 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.12 Other | | 0.04798 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402389 -388.72416 -388.72416 104.57217 191.92447 29.598298 92.19374 -388.72416 0 1402400 -388.72444 -388.72444 -47.979167 -81.998133 -21.607526 -40.331844 -388.72444 0 1402500 -388.72456 -388.72456 0.97015836 1.4645663 0.95663896 0.48926983 -388.72456 0 1402600 -388.72456 -388.72456 0.25308046 0.35207042 0.15530749 0.25186347 -388.72456 0 1402700 -388.72456 -388.72456 0.14451631 0.15106873 0.14971794 0.13276225 -388.72456 0 1402800 -388.72456 -388.72456 -0.14834058 -0.094864877 -0.15958575 -0.19057111 -388.72456 0 1402825 -388.72456 -388.72456 -0.00063506659 0.00076787927 0.0052672225 -0.0079403015 -388.72456 0 Loop time of 0.643155 on 1 procs for 436 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.724159754 -388.724557564 -388.724557564 Force two-norm initial, final = 0.261473 2.41414e-05 Force max component initial, final = 0.228885 9.47039e-06 Final line search alpha, max atom move = 1 9.47039e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51123 | 0.51123 | 0.51123 | 0.0 | 79.49 Neigh | 0.019977 | 0.019977 | 0.019977 | 0.0 | 3.11 Comm | 0.02256 | 0.02256 | 0.02256 | 0.0 | 3.51 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.07 Other | | 0.08883 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402825 -388.72294 -388.72294 -24.202384 1.4035728 -19.35506 -54.655666 -388.72294 0 1402900 -388.72296 -388.72296 -0.050460668 -0.19344121 0.59934134 -0.55728214 -388.72296 0 1403000 -388.72296 -388.72296 -0.018140508 -0.0087938633 -0.017333687 -0.028293972 -388.72296 0 1403100 -388.72296 -388.72296 0.0013095533 0.0012779589 0.0010061472 0.0016445539 -388.72296 0 1403200 -388.72296 -388.72296 -5.3025771e-07 4.0386845e-05 -2.0392141e-05 -2.1585477e-05 -388.72296 0 1403300 -388.72296 -388.72296 -3.4982035e-08 7.0897596e-06 -3.1334053e-06 -4.0613004e-06 -388.72296 0 1403399 -388.72296 -388.72296 -4.9264965e-09 -2.2055942e-09 -5.4492509e-09 -7.1246445e-09 -388.72296 0 Loop time of 0.88199 on 1 procs for 574 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.722937802 -388.722962584 -388.722962584 Force two-norm initial, final = 0.0694186 1.33469e-11 Force max component initial, final = 0.0651962 8.49891e-12 Final line search alpha, max atom move = 1 8.49891e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7991 | 0.7991 | 0.7991 | 0.0 | 90.60 Neigh | 0.0084774 | 0.0084774 | 0.0084774 | 0.0 | 0.96 Comm | 0.01401 | 0.01401 | 0.01401 | 0.0 | 1.59 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.07 Other | | 0.05964 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403399 -388.73075 -388.73075 -132.5338 -148.49649 -67.908348 -181.19655 -388.73075 0 1403400 -388.73077 -388.73077 8.685747 -0.43262831 57.360209 -30.87034 -388.73077 0 1403500 -388.73141 -388.73141 -3.0404327 -2.0666806 -5.8569304 -1.1976871 -388.73141 0 1403600 -388.73142 -388.73142 -0.45831553 2.5801117 -3.5272832 -0.427775 -388.73142 0 1403700 -388.73142 -388.73142 -0.6626521 -0.4947266 -1.1216795 -0.37155022 -388.73142 0 1403800 -388.73142 -388.73142 -0.15016682 -0.342187 0.12084481 -0.22915829 -388.73142 0 1403900 -388.73142 -388.73142 -0.099736123 -0.16703476 -0.082403105 -0.049770499 -388.73142 0 1404000 -388.73142 -388.73142 -0.091459573 -0.11374296 -0.072952759 -0.087683 -388.73142 0 1404100 -388.73142 -388.73142 -0.035665346 -0.076191903 0.019269758 -0.050073893 -388.73142 0 1404200 -388.73142 -388.73142 -0.0027232251 0.0070695997 -0.0053989387 -0.0098403362 -388.73142 0 1404300 -388.73142 -388.73142 -2.9801246e-05 5.7764585e-05 -2.4246329e-05 -0.00012292199 -388.73142 0 1404400 -388.73142 -388.73142 -0.00020946044 -0.00018587119 -0.00026418099 -0.00017832914 -388.73142 0 1404440 -388.73142 -388.73142 -8.2008459e-05 -0.00010544188 -8.3727782e-05 -5.6855711e-05 -388.73142 0 Loop time of 0.787761 on 1 procs for 1041 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 = -388.730748831 -388.731418939 -388.731418939 Force two-norm initial, final = 0.295383 1.74678e-07 Force max component initial, final = 0.216128 1.25744e-07 Final line search alpha, max atom move = 1 1.25744e-07 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63419 | 0.63419 | 0.63419 | 0.0 | 80.51 Neigh | 0.039618 | 0.039618 | 0.039618 | 0.0 | 5.03 Comm | 0.024195 | 0.024195 | 0.024195 | 0.0 | 3.07 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.12 Other | | 0.08862 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404440 -388.75499 -388.75499 -240.15326 -302.16933 -95.875045 -322.41542 -388.75499 0 1404500 -388.75699 -388.75699 17.116343 6.8901036 26.896119 17.562808 -388.75699 0 1404600 -388.75713 -388.75713 0.68793444 0.047679392 1.330864 0.68525994 -388.75713 0 1404700 -388.75713 -388.75713 -0.011650594 0.21751205 -0.12903347 -0.12343036 -388.75713 0 1404800 -388.75713 -388.75713 0.07298758 0.0278182 0.022919514 0.16822503 -388.75713 0 1404900 -388.75713 -388.75713 -0.0031350648 0.0050793682 -0.0022978037 -0.012186759 -388.75713 0 1405000 -388.75713 -388.75713 1.4681988e-06 -1.8957521e-05 2.2919892e-06 2.1070129e-05 -388.75713 0 1405011 -388.75713 -388.75713 -1.0052401e-05 -1.0559384e-05 -7.6190278e-06 -1.1978791e-05 -388.75713 0 Loop time of 0.568236 on 1 procs for 571 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 = -388.754986063 -388.757132035 -388.757132035 Force two-norm initial, final = 0.549894 2.68746e-08 Force max component initial, final = 0.38445 1.42823e-08 Final line search alpha, max atom move = 1 1.42823e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47875 | 0.47875 | 0.47875 | 0.0 | 84.25 Neigh | 0.021019 | 0.021019 | 0.021019 | 0.0 | 3.70 Comm | 0.026085 | 0.026085 | 0.026085 | 0.0 | 4.59 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.09 Other | | 0.04173 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405011 -388.79684 -388.79684 -210.13648 -180.13557 -91.534992 -358.73887 -388.79684 0 1405100 -388.79922 -388.79922 -1.5634348 -3.7115264 -1.3930128 0.41423466 -388.79922 0 1405200 -388.79927 -388.79927 -0.47031787 -0.64874106 -0.46108491 -0.30112764 -388.79927 0 1405300 -388.79927 -388.79927 -0.77305281 -0.046359791 -1.7724012 -0.50039747 -388.79927 0 1405400 -388.79927 -388.79927 -0.03902677 -0.031104218 -0.049127694 -0.036848397 -388.79927 0 1405500 -388.79927 -388.79927 -0.052692823 -0.094434263 -0.053996891 -0.0096473152 -388.79927 0 1405600 -388.79927 -388.79927 -0.013716288 -0.023224075 -0.014250498 -0.0036742919 -388.79927 0 1405666 -388.79927 -388.79927 -0.0056809376 0.0099655434 -0.0067602544 -0.020248102 -388.79927 0 Loop time of 0.477171 on 1 procs for 655 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 = -388.796839033 -388.799273286 -388.799273286 Force two-norm initial, final = 0.50844 3.7999e-05 Force max component initial, final = 0.427553 2.41322e-05 Final line search alpha, max atom move = 1 2.41322e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39145 | 0.39145 | 0.39145 | 0.0 | 82.04 Neigh | 0.024131 | 0.024131 | 0.024131 | 0.0 | 5.06 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 3.23 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.12 Other | | 0.04549 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405666 -388.85082 -388.85082 -191.60099 -98.849179 -91.095033 -384.85875 -388.85082 0 1405700 -388.85333 -388.85333 8.7777084 3.5404597 15.946591 6.8460748 -388.85333 0 1405800 -388.85352 -388.85352 5.3932067 7.0125295 0.68387492 8.4832155 -388.85352 0 1405900 -388.85352 -388.85352 -10.373831 -9.2586394 -15.776505 -6.08635 -388.85352 0 1406000 -388.85353 -388.85353 -0.27524779 -0.610898 0.55828126 -0.77312665 -388.85353 0 1406100 -388.85353 -388.85353 0.0037899292 -0.022803025 0.0038808247 0.030291988 -388.85353 0 1406200 -388.85353 -388.85353 0.00083183611 0.00064204085 -0.00061843571 0.0024719032 -388.85353 0 1406238 -388.85353 -388.85353 -2.7286896e-05 4.2698946e-05 -0.00039318525 0.00026862562 -388.85353 0 Loop time of 0.408042 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.850823725 -388.853528682 -388.853528682 Force two-norm initial, final = 0.508943 1.05479e-06 Force max component initial, final = 0.458498 4.68226e-07 Final line search alpha, max atom move = 1 4.68226e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32227 | 0.32227 | 0.32227 | 0.0 | 78.98 Neigh | 0.034909 | 0.034909 | 0.034909 | 0.0 | 8.56 Comm | 0.013755 | 0.013755 | 0.013755 | 0.0 | 3.37 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.03 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.03651 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406238 -388.91435 -388.91435 -222.37621 -129.17376 -93.710358 -444.24453 -388.91435 0 1406300 -388.91786 -388.91786 10.89346 -15.705879 13.871404 34.514855 -388.91786 0 1406400 -388.91797 -388.91797 1.169239 -0.7159078 -0.99290801 5.2165329 -388.91797 0 1406500 -388.91797 -388.91797 0.59048025 1.4170653 -0.028432877 0.38280834 -388.91797 0 1406600 -388.91797 -388.91797 0.47631357 0.47976696 0.4945326 0.45464116 -388.91797 0 1406700 -388.91797 -388.91797 -0.011664096 -0.010382397 0.0022473232 -0.026857215 -388.91797 0 1406798 -388.91797 -388.91797 -0.046493441 -0.029678342 -0.065506055 -0.044295926 -388.91797 0 Loop time of 0.505356 on 1 procs for 560 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.91434649 -388.917973852 -388.917973852 Force two-norm initial, final = 0.590745 0.000105157 Force max component initial, final = 0.52906 7.7975e-05 Final line search alpha, max atom move = 1 7.7975e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39612 | 0.39612 | 0.39612 | 0.0 | 78.38 Neigh | 0.041302 | 0.041302 | 0.041302 | 0.0 | 8.17 Comm | 0.013448 | 0.013448 | 0.013448 | 0.0 | 2.66 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.10 Other | | 0.0539 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406798 -388.9915 -388.9915 -318.74213 -289.14465 -125.31421 -541.76754 -388.9915 0 1406800 -388.99176 -388.99176 -52.464295 -74.36708 -153.05278 70.026977 -388.99176 0 1406900 -388.99655 -388.99655 -20.757747 -16.174843 -30.313008 -15.78539 -388.99655 0 1407000 -388.99661 -388.99661 0.66816705 -0.62854986 2.1068457 0.52620527 -388.99661 0 1407100 -388.99661 -388.99661 -0.19251692 -0.1526846 -0.30890563 -0.11596052 -388.99661 0 1407200 -388.99661 -388.99661 -0.049148775 -0.034930126 -0.064977205 -0.047538993 -388.99661 0 1407300 -388.99661 -388.99661 0.0034144652 0.0013259465 0.004395682 0.0045217672 -388.99661 0 1407356 -388.99661 -388.99661 0.0098157745 0.039934032 -0.034035658 0.02354895 -388.99661 0 Loop time of 0.446893 on 1 procs for 558 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991502107 -388.996608479 -388.996608479 Force two-norm initial, final = 0.779213 7.01377e-05 Force max component initial, final = 0.644933 4.75232e-05 Final line search alpha, max atom move = 1 4.75232e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36665 | 0.36665 | 0.36665 | 0.0 | 82.04 Neigh | 0.031155 | 0.031155 | 0.031155 | 0.0 | 6.97 Comm | 0.013158 | 0.013158 | 0.013158 | 0.0 | 2.94 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.11 Other | | 0.03532 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407356 -389.08143 -389.08143 -328.46202 -203.43837 -83.595575 -698.35213 -389.08143 0 1407400 -389.08825 -389.08825 -12.753841 -57.731555 -40.983565 60.453596 -389.08825 0 1407500 -389.08867 -389.08867 0.41846097 2.9838016 -5.4954252 3.7670064 -389.08867 0 1407600 -389.08869 -389.08869 2.0788371 1.9141382 1.0151639 3.3072093 -389.08869 0 1407700 -389.08869 -389.08869 0.0002181768 0.0039167695 0.0018853634 -0.0051476025 -389.08869 0 1407744 -389.08869 -389.08869 -6.6571946e-05 0.019599069 -0.017346951 -0.0024518335 -389.08869 0 Loop time of 0.370073 on 1 procs for 388 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.08142775 -389.088688695 -389.088688695 Force two-norm initial, final = 0.90367 3.14367e-05 Force max component initial, final = 0.830903 2.33049e-05 Final line search alpha, max atom move = 1 2.33049e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2624 | 0.2624 | 0.2624 | 0.0 | 70.91 Neigh | 0.049491 | 0.049491 | 0.049491 | 0.0 | 13.37 Comm | 0.019664 | 0.019664 | 0.019664 | 0.0 | 5.31 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.11 Other | | 0.03804 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407744 -389.18395 -389.18395 -291.2802 -95.303804 -43.417335 -735.11945 -389.18395 0 1407800 -389.19064 -389.19064 -4.899826 -6.6505078 -6.6428607 -1.4061095 -389.19064 0 1407900 -389.19089 -389.19089 -3.0112401 -2.2672281 -4.6511329 -2.1153592 -389.19089 0 1408000 -389.1909 -389.1909 0.9473698 0.59226769 0.44522416 1.8046176 -389.1909 0 1408100 -389.1909 -389.1909 1.7921971 1.7368519 1.8903783 1.7493611 -389.1909 0 1408190 -389.1909 -389.1909 -0.026430132 -0.012612439 -0.038298675 -0.028379283 -389.1909 0 Loop time of 0.416901 on 1 procs for 446 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183949522 -389.190900206 -389.190900206 Force two-norm initial, final = 0.917711 8.83682e-05 Force max component initial, final = 0.874081 4.55086e-05 Final line search alpha, max atom move = 1 4.55086e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31476 | 0.31476 | 0.31476 | 0.0 | 75.50 Neigh | 0.047079 | 0.047079 | 0.047079 | 0.0 | 11.29 Comm | 0.013169 | 0.013169 | 0.013169 | 0.0 | 3.16 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.10 Other | | 0.04141 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 142 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408190 -389.28596 -389.28596 -232.49369 -50.617841 -15.315881 -631.54735 -389.28596 0 1408200 -389.29036 -389.29036 -28.468029 -187.54768 -221.35787 323.50146 -389.29036 0 1408300 -389.29148 -389.29148 8.2432885 2.0012702 13.46883 9.2597656 -389.29148 0 1408400 -389.29151 -389.29151 0.74045324 0.92253688 1.1716481 0.12717473 -389.29151 0 1408500 -389.29151 -389.29151 0.12050029 0.23719971 -0.43514551 0.55944668 -389.29151 0 1408600 -389.29151 -389.29151 -0.13134554 -0.043239078 -0.32313509 -0.027662448 -389.29151 0 1408700 -389.29151 -389.29151 0.0087508886 0.0048889255 0.01264943 0.0087143102 -389.29151 0 1408800 -389.29151 -389.29151 -1.1386746e-05 6.7031989e-05 -0.0001221685 2.0976274e-05 -389.29151 0 1408900 -389.29151 -389.29151 1.4092997e-07 -3.6856233e-08 3.2874821e-08 4.2677133e-07 -389.29151 0 1409000 -389.29151 -389.29151 1.0315273e-08 2.4676649e-08 5.4139923e-09 8.5517719e-10 -389.29151 0 1409100 -389.29151 -389.29151 3.2465911e-09 -1.4496875e-09 4.0698804e-10 1.0782473e-08 -389.29151 0 1409119 -389.29151 -389.29151 -6.5152255e-10 5.5806074e-11 -1.3151414e-09 -6.9523229e-10 -389.29151 0 Loop time of 0.724834 on 1 procs for 929 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285960598 -389.291511413 -389.291511413 Force two-norm initial, final = 0.791729 2.7054e-12 Force max component initial, final = 0.75055 1.56224e-12 Final line search alpha, max atom move = 1 1.56224e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5883 | 0.5883 | 0.5883 | 0.0 | 81.16 Neigh | 0.024981 | 0.024981 | 0.024981 | 0.0 | 3.45 Comm | 0.020789 | 0.020789 | 0.020789 | 0.0 | 2.87 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.03 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.11 Other | | 0.08972 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409119 -389.37422 -389.37422 -233.38999 -120.4036 -76.01012 -503.75626 -389.37422 0 1409200 -389.37832 -389.37832 -2.4233096 -4.0128981 -2.7770746 -0.47995622 -389.37832 0 1409300 -389.37835 -389.37835 -1.0732629 0.19800943 -0.52437242 -2.8934257 -389.37835 0 1409400 -389.37836 -389.37836 -3.4198131 -2.9904191 -3.4506906 -3.8183294 -389.37836 0 1409500 -389.37836 -389.37836 0.061875981 -0.11892589 0.22738333 0.077170507 -389.37836 0 1409600 -389.37836 -389.37836 0.0061616031 0.010771703 0.0017290188 0.0059840877 -389.37836 0 1409689 -389.37836 -389.37836 -7.0198813e-06 -2.6236544e-05 3.6293589e-05 -3.1116689e-05 -389.37836 0 Loop time of 0.407677 on 1 procs for 570 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 = -389.374222544 -389.378355812 -389.378355812 Force two-norm initial, final = 0.661113 1.1707e-07 Force max component initial, final = 0.598463 4.31018e-08 Final line search alpha, max atom move = 1 4.31018e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31439 | 0.31439 | 0.31439 | 0.0 | 77.12 Neigh | 0.042648 | 0.042648 | 0.042648 | 0.0 | 10.46 Comm | 0.014355 | 0.014355 | 0.014355 | 0.0 | 3.52 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.12 Other | | 0.03571 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 136 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409689 -389.4384 -389.4384 -164.59314 -95.314547 -71.184385 -327.28049 -389.4384 0 1409700 -389.4404 -389.4404 -31.080828 -27.889308 -23.713478 -41.639699 -389.4404 0 1409800 -389.4407 -389.4407 -0.56729388 -0.5271875 -0.55534787 -0.61934626 -389.4407 0 1409900 -389.4407 -389.4407 0.36871718 0.98980289 1.01268 -0.89633135 -389.4407 0 1410000 -389.4407 -389.4407 0.27487887 0.22387274 0.11661207 0.48415179 -389.4407 0 1410100 -389.4407 -389.4407 0.3617198 0.15584737 0.40116896 0.52814307 -389.4407 0 1410200 -389.4407 -389.4407 0.10155727 0.11054547 0.082521573 0.11160478 -389.4407 0 1410300 -389.4407 -389.4407 0.078355423 0.1173517 -0.054191366 0.17190593 -389.4407 0 1410400 -389.4407 -389.4407 0.00070066964 0.039569909 0.0020873768 -0.039555277 -389.4407 0 1410500 -389.4407 -389.4407 -7.6443509e-05 -8.4482425e-05 -0.00011559279 -2.9255307e-05 -389.4407 0 1410600 -389.4407 -389.4407 -3.0784074e-06 -5.5475849e-06 -5.1218184e-06 1.434181e-06 -389.4407 0 1410700 -389.4407 -389.4407 1.3696687e-09 -1.4064703e-07 2.6669104e-07 -1.2193501e-07 -389.4407 0 1410800 -389.4407 -389.4407 -8.407041e-09 -1.5444458e-09 -7.058103e-09 -1.6618574e-08 -389.4407 0 1410847 -389.4407 -389.4407 -1.7477515e-10 -4.5621748e-09 5.9835748e-10 3.4394919e-09 -389.4407 0 Loop time of 0.869826 on 1 procs for 1158 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 = -389.438395363 -389.440701506 -389.440701506 Force two-norm initial, final = 0.447106 9.7378e-12 Force max component initial, final = 0.388688 5.41655e-12 Final line search alpha, max atom move = 1 5.41655e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71489 | 0.71489 | 0.71489 | 0.0 | 82.19 Neigh | 0.011473 | 0.011473 | 0.011473 | 0.0 | 1.32 Comm | 0.040265 | 0.040265 | 0.040265 | 0.0 | 4.63 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.03 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.12 Other | | 0.1019 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410847 -389.47201 -389.47201 -25.538781 31.53697 -18.017285 -90.136028 -389.47201 0 1410900 -389.47247 -389.47247 2.3432748 4.8251652 -0.37188637 2.5765454 -389.47247 0 1411000 -389.47247 -389.47247 -0.030617522 -0.3581502 -0.01398455 0.28028218 -389.47247 0 1411100 -389.47247 -389.47247 0.058825949 0.2160274 0.20028797 -0.23983753 -389.47247 0 1411200 -389.47247 -389.47247 0.044185208 -0.039257559 0.096122526 0.075690657 -389.47247 0 1411300 -389.47247 -389.47247 -0.017172147 -0.013482819 -0.017925227 -0.020108394 -389.47247 0 1411400 -389.47247 -389.47247 -0.0062382888 0.0013285917 -0.0086485274 -0.011394931 -389.47247 0 1411500 -389.47247 -389.47247 -0.0087567353 0.0035175323 -0.029384586 -0.00040315199 -389.47247 0 1411600 -389.47247 -389.47247 3.1527504e-05 5.0406894e-05 1.6870162e-05 2.7305456e-05 -389.47247 0 1411700 -389.47247 -389.47247 -2.5108796e-08 -2.2201886e-08 -8.3579198e-08 3.0454696e-08 -389.47247 0 1411800 -389.47247 -389.47247 -7.7172012e-09 2.0129682e-08 -9.1409795e-09 -3.4140306e-08 -389.47247 0 1411878 -389.47247 -389.47247 -2.0415386e-09 -7.9748079e-09 4.9025445e-09 -3.0523523e-09 -389.47247 0 Loop time of 0.758208 on 1 procs for 1031 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472010734 -389.472470933 -389.472470933 Force two-norm initial, final = 0.142607 2.04745e-11 Force max component initial, final = 0.107023 9.46775e-12 Final line search alpha, max atom move = 1 9.46775e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62417 | 0.62417 | 0.62417 | 0.0 | 82.32 Neigh | 0.04032 | 0.04032 | 0.04032 | 0.0 | 5.32 Comm | 0.021988 | 0.021988 | 0.021988 | 0.0 | 2.90 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.13 Other | | 0.07057 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411878 -389.46962 -389.46962 -26.409926 25.225595 -30.047308 -74.408066 -389.46962 0 1411900 -389.46969 -389.46969 4.0518993 5.3207543 5.9377131 0.89723046 -389.46969 0 1412000 -389.4697 -389.4697 -0.25650746 -0.25337521 -0.40565876 -0.1104884 -389.4697 0 1412100 -389.4697 -389.4697 -0.32302068 -0.47126845 -0.28280756 -0.21498602 -389.4697 0 1412200 -389.4697 -389.4697 -0.02097384 -0.027638857 -0.024675425 -0.010607237 -389.4697 0 1412300 -389.4697 -389.4697 -0.00063544262 -0.00064188827 -0.00028026559 -0.00098417399 -389.4697 0 1412400 -389.4697 -389.4697 -1.5932459e-05 -1.6638667e-05 -1.6904176e-05 -1.4254535e-05 -389.4697 0 1412438 -389.4697 -389.4697 2.5486506e-07 2.1266977e-07 2.4613446e-07 3.0579093e-07 -389.4697 0 Loop time of 0.537556 on 1 procs for 560 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469620613 -389.469701607 -389.469701607 Force two-norm initial, final = 0.10537 5.33635e-10 Force max component initial, final = 0.0883459 3.63089e-10 Final line search alpha, max atom move = 1 3.63089e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47448 | 0.47448 | 0.47448 | 0.0 | 88.27 Neigh | 0.01177 | 0.01177 | 0.01177 | 0.0 | 2.19 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 2.38 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.09 Other | | 0.03789 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412438 -389.43479 -389.43479 42.018052 77.118872 -81.115963 130.05125 -389.43479 0 1412500 -389.43576 -389.43576 -3.7709434 -6.5467531 -11.849372 7.0832947 -389.43576 0 1412600 -389.43576 -389.43576 0.29300652 0.25505384 1.5047465 -0.88078083 -389.43576 0 1412700 -389.43576 -389.43576 0.048112265 0.077905667 0.050083198 0.016347931 -389.43576 0 1412716 -389.43576 -389.43576 0.0052296013 0.0050988094 0.0079663716 0.0026236228 -389.43576 0 Loop time of 0.198728 on 1 procs for 278 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434794424 -389.435761109 -389.435761109 Force two-norm initial, final = 0.240364 1.73593e-05 Force max component initial, final = 0.154405 9.45966e-06 Final line search alpha, max atom move = 1 9.45966e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16111 | 0.16111 | 0.16111 | 0.0 | 81.07 Neigh | 0.012191 | 0.012191 | 0.012191 | 0.0 | 6.13 Comm | 0.0066471 | 0.0066471 | 0.0066471 | 0.0 | 3.34 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.12 Other | | 0.01848 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412716 -389.37356 -389.37356 127.64673 68.599798 -9.5861916 323.92659 -389.37356 0 1412800 -389.37581 -389.37581 2.5935219 2.4560579 2.8314165 2.4930912 -389.37581 0 1412900 -389.37581 -389.37581 0.13423191 0.085026486 0.13638429 0.18128495 -389.37581 0 1413000 -389.37581 -389.37581 0.12167387 0.045040077 0.18120046 0.13878109 -389.37581 0 1413100 -389.37581 -389.37581 0.011310366 0.013147242 0.012058278 0.0087255774 -389.37581 0 1413200 -389.37581 -389.37581 -0.0020177521 0.0061954548 -0.0051714943 -0.0070772167 -389.37581 0 1413300 -389.37581 -389.37581 -3.0132238e-07 3.1531124e-05 -5.3631157e-05 2.1196066e-05 -389.37581 0 1413399 -389.37581 -389.37581 4.1058611e-07 -3.9907062e-07 2.6224818e-07 1.3685808e-06 -389.37581 0 Loop time of 0.600346 on 1 procs for 683 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 = -389.373556418 -389.375812641 -389.375812641 Force two-norm initial, final = 0.435222 1.85548e-09 Force max component initial, final = 0.384612 1.62484e-09 Final line search alpha, max atom move = 1 1.62484e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52828 | 0.52828 | 0.52828 | 0.0 | 88.00 Neigh | 0.0093713 | 0.0093713 | 0.0093713 | 0.0 | 1.56 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 2.50 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.11 Other | | 0.04691 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413399 -389.29429 -389.29429 176.63316 35.989281 41.883944 452.02625 -389.29429 0 1413400 -389.2944 -389.2944 -181.88221 -242.04307 -235.73796 -67.865587 -389.2944 0 1413500 -389.29762 -389.29762 -6.3177492 -7.9079218 -10.826837 -0.21848895 -389.29762 0 1413600 -389.29762 -389.29762 0.16065386 0.1908804 0.23552412 0.055557053 -389.29762 0 1413700 -389.29762 -389.29762 0.0014335011 -0.017343141 0.019313417 0.0023302273 -389.29762 0 1413800 -389.29762 -389.29762 3.9833134e-05 0.00026245818 -0.00017138306 2.8424279e-05 -389.29762 0 1413806 -389.29762 -389.29762 0.00045899005 8.673326e-05 0.00070882745 0.00058140946 -389.29762 0 Loop time of 0.335259 on 1 procs for 407 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294287364 -389.297620234 -389.297620234 Force two-norm initial, final = 0.584022 1.14827e-06 Force max component initial, final = 0.536808 8.41991e-07 Final line search alpha, max atom move = 1 8.41991e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26581 | 0.26581 | 0.26581 | 0.0 | 79.29 Neigh | 0.027432 | 0.027432 | 0.027432 | 0.0 | 8.18 Comm | 0.011292 | 0.011292 | 0.011292 | 0.0 | 3.37 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.14 Other | | 0.03015 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413806 -389.20594 -389.20594 222.74994 42.835081 80.604331 544.81041 -389.20594 0 1413900 -389.21009 -389.21009 0.61390683 -1.6614093 1.2875544 2.2155754 -389.21009 0 1414000 -389.21014 -389.21014 -0.92940339 0.19987822 -1.5720248 -1.4160636 -389.21014 0 1414100 -389.21014 -389.21014 0.57705688 0.53217123 0.47810604 0.72089339 -389.21014 0 1414200 -389.21014 -389.21014 0.25356881 0.36472318 0.30340887 0.092574373 -389.21014 0 1414300 -389.21014 -389.21014 0.0025818111 0.0056285272 0.0029181924 -0.00080128623 -389.21014 0 1414400 -389.21014 -389.21014 3.8875639e-05 8.3176944e-05 7.3940759e-05 -4.0490787e-05 -389.21014 0 1414500 -389.21014 -389.21014 1.243739e-05 -6.5509227e-05 2.0202588e-05 8.2618808e-05 -389.21014 0 1414600 -389.21014 -389.21014 8.577391e-07 3.7932202e-07 1.5353441e-07 2.0403609e-06 -389.21014 0 1414634 -389.21014 -389.21014 -5.0037422e-08 -5.3063872e-08 -5.4649398e-08 -4.2398997e-08 -389.21014 0 Loop time of 0.603444 on 1 procs for 828 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20594252 -389.210139499 -389.210139499 Force two-norm initial, final = 0.698865 1.28825e-10 Force max component initial, final = 0.64716 6.49374e-11 Final line search alpha, max atom move = 1 6.49374e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49085 | 0.49085 | 0.49085 | 0.0 | 81.34 Neigh | 0.033245 | 0.033245 | 0.033245 | 0.0 | 5.51 Comm | 0.019943 | 0.019943 | 0.019943 | 0.0 | 3.30 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.12 Other | | 0.0585 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414634 -389.11781 -389.11781 248.44656 77.213101 99.611794 568.51479 -389.11781 0 1414700 -389.12213 -389.12213 -10.638316 -18.625518 -5.9178682 -7.3715605 -389.12213 0 1414800 -389.12217 -389.12217 1.5554341 1.4970246 1.8553165 1.3139612 -389.12217 0 1414900 -389.12217 -389.12217 -1.1750702 -0.61852494 -1.0819975 -1.8246883 -389.12217 0 1415000 -389.12217 -389.12217 -0.017774829 0.39880473 0.086564196 -0.53869341 -389.12217 0 1415100 -389.12217 -389.12217 0.0024014104 -0.00056549567 -0.0054155302 0.013185257 -389.12217 0 1415200 -389.12217 -389.12217 -1.7432208e-05 -6.8469182e-05 3.2531486e-05 -1.6358928e-05 -389.12217 0 1415300 -389.12217 -389.12217 -0.00014813693 -0.00014806876 -0.00014409442 -0.00015224759 -389.12217 0 1415400 -389.12217 -389.12217 -1.2125067e-06 -1.2572849e-06 -1.0876795e-06 -1.2925556e-06 -389.12217 0 1415500 -389.12217 -389.12217 8.630697e-09 7.6637526e-09 1.234819e-08 5.8801481e-09 -389.12217 0 1415600 -389.12217 -389.12217 -1.3463284e-09 -1.0683911e-09 -3.6926985e-09 7.221043e-10 -389.12217 0 1415602 -389.12217 -389.12217 8.2635079e-09 2.3943233e-08 2.2964465e-08 -2.2117175e-08 -389.12217 0 Loop time of 0.698509 on 1 procs for 968 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117810493 -389.122170121 -389.122170121 Force two-norm initial, final = 0.731421 4.75246e-11 Force max component initial, final = 0.675541 2.84633e-11 Final line search alpha, max atom move = 1 2.84633e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58669 | 0.58669 | 0.58669 | 0.0 | 83.99 Neigh | 0.021251 | 0.021251 | 0.021251 | 0.0 | 3.04 Comm | 0.021796 | 0.021796 | 0.021796 | 0.0 | 3.12 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.03 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.12 Other | | 0.06767 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415602 -389.18422 -389.18422 -164.99236 -15.435958 -117.51078 -362.03033 -389.18422 0 1415700 -389.18618 -389.18618 -5.2002394 -7.6549563 -3.622968 -4.3227938 -389.18618 0 1415800 -389.18622 -389.18622 -0.13467102 -0.077568343 -0.13500747 -0.19143725 -389.18622 0 1415900 -389.18622 -389.18622 -0.036867324 -0.085859665 -0.095732916 0.07099061 -389.18622 0 1416000 -389.18622 -389.18622 -0.00069589707 0.010859834 -0.0081185636 -0.0048289617 -389.18622 0 1416100 -389.18622 -389.18622 -2.3413161e-07 6.1693834e-08 -1.1117003e-07 -6.5291862e-07 -389.18622 0 1416200 -389.18622 -389.18622 -1.0029525e-09 -5.2845602e-08 1.7195793e-08 3.2640951e-08 -389.18622 0 1416284 -389.18622 -389.18622 -1.2020254e-09 -2.3361998e-09 -4.8361169e-09 3.5662403e-09 -389.18622 0 Loop time of 0.642249 on 1 procs for 682 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18422072 -389.186217889 -389.186217889 Force two-norm initial, final = 0.476223 1.21285e-11 Force max component initial, final = 0.430354 5.7474e-12 Final line search alpha, max atom move = 1 5.7474e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51714 | 0.51714 | 0.51714 | 0.0 | 80.52 Neigh | 0.022427 | 0.022427 | 0.022427 | 0.0 | 3.49 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 2.40 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.10 Other | | 0.08652 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416284 -389.1065 -389.1065 222.24814 80.179658 94.758457 491.8063 -389.1065 0 1416300 -389.10927 -389.10927 15.792983 15.227623 19.216772 12.934554 -389.10927 0 1416400 -389.1097 -389.1097 -7.3447044 -9.2096337 4.5053052 -17.329785 -389.1097 0 1416500 -389.1097 -389.1097 -0.49310229 0.034484401 -0.93037641 -0.58341485 -389.1097 0 1416600 -389.10971 -389.10971 -0.66997215 -1.1555399 -0.074417202 -0.77995932 -389.10971 0 1416700 -389.10971 -389.10971 0.34172144 1.0808497 -0.23292694 0.17724156 -389.10971 0 1416800 -389.10971 -389.10971 -0.63147965 -0.71768312 -0.45352822 -0.72322761 -389.10971 0 1416900 -389.10971 -389.10971 0.07478127 0.011255207 -0.060831719 0.27392032 -389.10971 0 1417000 -389.10971 -389.10971 0.012448666 -0.0092960906 -0.16566855 0.21231064 -389.10971 0 1417100 -389.10971 -389.10971 0.00056639441 0.015754308 -0.039569575 0.02551445 -389.10971 0 1417200 -389.10971 -389.10971 -0.0013205152 -0.0016331207 -0.00063886524 -0.0016895597 -389.10971 0 1417300 -389.10971 -389.10971 -7.4912729e-07 9.9763446e-07 -1.3098243e-06 -1.935192e-06 -389.10971 0 1417347 -389.10971 -389.10971 -1.8964437e-07 -4.1395275e-09 1.4476532e-07 -7.0955892e-07 -389.10971 0 Loop time of 0.799292 on 1 procs for 1063 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106497312 -389.109707449 -389.109707449 Force two-norm initial, final = 0.63512 1.01964e-09 Force max component initial, final = 0.584456 8.43184e-10 Final line search alpha, max atom move = 1 8.43184e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65359 | 0.65359 | 0.65359 | 0.0 | 81.77 Neigh | 0.055086 | 0.055086 | 0.055086 | 0.0 | 6.89 Comm | 0.022873 | 0.022873 | 0.022873 | 0.0 | 2.86 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.12 Other | | 0.06662 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417347 -389.04248 -389.04248 220.05373 124.17329 82.54061 453.44729 -389.04248 0 1417400 -389.04509 -389.04509 0.62670119 -7.2851635 5.8428433 3.3224238 -389.04509 0 1417500 -389.04519 -389.04519 -0.51307864 -0.92331894 -0.28279102 -0.33312597 -389.04519 0 1417600 -389.0452 -389.0452 0.11369989 0.11822447 0.086092427 0.13678278 -389.0452 0 1417700 -389.0452 -389.0452 -0.00050608643 -0.023344816 0.02301015 -0.0011835934 -389.0452 0 1417776 -389.0452 -389.0452 0.0028116472 0.0028606436 0.002997981 0.0025763169 -389.0452 0 Loop time of 0.402568 on 1 procs for 429 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 = -389.042476649 -389.04519524 -389.04519524 Force two-norm initial, final = 0.593294 7.34733e-06 Force max component initial, final = 0.539062 3.56579e-06 Final line search alpha, max atom move = 1 3.56579e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33196 | 0.33196 | 0.33196 | 0.0 | 82.46 Neigh | 0.031114 | 0.031114 | 0.031114 | 0.0 | 7.73 Comm | 0.010842 | 0.010842 | 0.010842 | 0.0 | 2.69 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.10 Other | | 0.02814 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417776 -388.99296 -388.99296 99.529583 -53.670455 23.092583 329.16662 -388.99296 0 1417800 -388.99418 -388.99418 -42.610072 -70.674065 -79.71767 22.56152 -388.99418 0 1417900 -388.99437 -388.99437 4.7732612 3.5623756 6.0176594 4.7397486 -388.99437 0 1418000 -388.99437 -388.99437 0.35184025 0.22473408 0.61748421 0.21330245 -388.99437 0 1418100 -388.99437 -388.99437 0.0065524888 0.019732458 0.0020075841 -0.0020825759 -388.99437 0 1418152 -388.99437 -388.99437 0.0047092886 0.0042453047 0.0056685815 0.0042139798 -388.99437 0 Loop time of 0.414695 on 1 procs for 376 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992957784 -388.994367258 -388.994367258 Force two-norm initial, final = 0.414928 1.00011e-05 Force max component initial, final = 0.391467 6.74341e-06 Final line search alpha, max atom move = 1 6.74341e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34576 | 0.34576 | 0.34576 | 0.0 | 83.38 Neigh | 0.022488 | 0.022488 | 0.022488 | 0.0 | 5.42 Comm | 0.0091624 | 0.0091624 | 0.0091624 | 0.0 | 2.21 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.08 Other | | 0.03688 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418152 -388.95435 -388.95435 97.75361 8.3557324 2.5527269 282.35237 -388.95435 0 1418200 -388.95525 -388.95525 3.0321361 2.734418 3.3183568 3.0436335 -388.95525 0 1418300 -388.95535 -388.95535 0.33949965 0.13814438 1.2354739 -0.35511935 -388.95535 0 1418400 -388.95535 -388.95535 -0.23235245 -0.30171656 -0.17325031 -0.22209048 -388.95535 0 1418500 -388.95536 -388.95536 -0.083031554 -0.071393184 -0.13270624 -0.044995238 -388.95536 0 1418600 -388.95536 -388.95536 0.029428254 0.036329982 -0.087948497 0.13990328 -388.95536 0 1418700 -388.95536 -388.95536 -8.1384725e-05 -0.0014504096 0.00084367544 0.00036257995 -388.95536 0 1418766 -388.95536 -388.95536 -0.00018499124 0.0016042372 -0.0016546942 -0.0005045167 -388.95536 0 Loop time of 0.515377 on 1 procs for 614 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.954351108 -388.955355072 -388.955355072 Force two-norm initial, final = 0.348876 2.81403e-06 Force max component initial, final = 0.335865 1.96895e-06 Final line search alpha, max atom move = 1 1.96895e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41551 | 0.41551 | 0.41551 | 0.0 | 80.62 Neigh | 0.026115 | 0.026115 | 0.026115 | 0.0 | 5.07 Comm | 0.014655 | 0.014655 | 0.014655 | 0.0 | 2.84 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.11 Other | | 0.05841 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418766 -388.93046 -388.93046 166.22645 184.89564 18.004804 295.77891 -388.93046 0 1418800 -388.9314 -388.9314 10.103063 17.843898 1.1000289 11.365261 -388.9314 0 1418900 -388.93152 -388.93152 0.92741484 2.7568718 2.7053951 -2.6800223 -388.93152 0 1419000 -388.93153 -388.93153 -0.41254066 -0.10651345 -0.6607907 -0.47031782 -388.93153 0 1419100 -388.93153 -388.93153 -0.76693742 -0.40971327 -1.5179563 -0.37314266 -388.93153 0 1419200 -388.93153 -388.93153 -0.13185809 -0.092118931 -0.13579099 -0.16766436 -388.93153 0 1419300 -388.93153 -388.93153 -0.18414271 -0.12255913 -0.2208807 -0.20898831 -388.93153 0 1419400 -388.93153 -388.93153 -0.066119585 0.011062455 -0.12080791 -0.088613299 -388.93153 0 1419500 -388.93153 -388.93153 -0.15187044 -0.17238172 -0.096676915 -0.18655269 -388.93153 0 1419600 -388.93153 -388.93153 -0.00075019244 -0.00062888914 -0.00074144453 -0.00088024364 -388.93153 0 1419700 -388.93153 -388.93153 -0.00013965261 -9.2901967e-05 -0.00019174723 -0.00013430865 -388.93153 0 1419800 -388.93153 -388.93153 -2.9406616e-07 -3.5383591e-07 -1.8163916e-07 -3.467234e-07 -388.93153 0 1419867 -388.93153 -388.93153 2.0458294e-08 5.5995373e-08 2.3334947e-09 3.0460159e-09 -388.93153 0 Loop time of 1.21834 on 1 procs for 1101 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 = -388.930459186 -388.9315308 -388.9315308 Force two-norm initial, final = 0.424074 8.2934e-11 Force max component initial, final = 0.351913 6.66329e-11 Final line search alpha, max atom move = 1 6.66329e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98969 | 0.98969 | 0.98969 | 0.0 | 81.23 Neigh | 0.033966 | 0.033966 | 0.033966 | 0.0 | 2.79 Comm | 0.064553 | 0.064553 | 0.064553 | 0.0 | 5.30 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.08 Other | | 0.1289 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419867 -388.9241 -388.9241 122.99281 121.32929 20.69763 226.95151 -388.9241 0 1419900 -388.92451 -388.92451 -4.0679908 -16.807636 7.5500329 -2.9463694 -388.92451 0 1420000 -388.92461 -388.92461 2.051648 1.5968792 5.1246439 -0.56657915 -388.92461 0 1420100 -388.92462 -388.92462 -0.26871921 -0.092597666 -0.32988411 -0.38367585 -388.92462 0 1420200 -388.92462 -388.92462 -0.12612267 -0.13936494 -0.23812612 -0.00087694333 -388.92462 0 1420300 -388.92462 -388.92462 0.1921883 0.058770841 0.37332305 0.144471 -388.92462 0 1420400 -388.92462 -388.92462 -0.086265882 -0.093574557 -0.079166574 -0.086056513 -388.92462 0 1420500 -388.92462 -388.92462 0.00024729358 0.00054939317 0.00016140217 3.1085412e-05 -388.92462 0 1420502 -388.92462 -388.92462 8.0045455e-05 -0.00032906322 0.00021756 0.00035163958 -388.92462 0 Loop time of 0.613866 on 1 procs for 635 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.924104415 -388.924623119 -388.924623119 Force two-norm initial, final = 0.310616 7.64192e-07 Force max component initial, final = 0.270116 4.18502e-07 Final line search alpha, max atom move = 1 4.18502e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52758 | 0.52758 | 0.52758 | 0.0 | 85.94 Neigh | 0.02312 | 0.02312 | 0.02312 | 0.0 | 3.77 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 2.58 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.10 Other | | 0.04655 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420502 -388.92877 -388.92877 -38.456923 -59.951128 -13.246803 -42.172837 -388.92877 0 1420600 -388.92882 -388.92882 1.5086212 2.2029449 1.4060238 0.916895 -388.92882 0 1420700 -388.92882 -388.92882 -0.016674939 -0.015145231 -0.017897805 -0.01698178 -388.92882 0 1420800 -388.92882 -388.92882 -4.8797292e-05 0.00014174478 -1.6364096e-05 -0.00027177256 -388.92882 0 1420900 -388.92882 -388.92882 3.0491975e-08 -3.1987071e-06 -2.002928e-06 5.2931111e-06 -388.92882 0 1421000 -388.92882 -388.92882 4.1460343e-09 2.395706e-09 8.8039326e-09 1.2384643e-09 -388.92882 0 1421006 -388.92882 -388.92882 -3.0241915e-09 -3.305587e-09 -4.1072693e-10 -5.3562606e-09 -388.92882 0 Loop time of 0.361141 on 1 procs for 504 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 = -388.928767599 -388.928818605 -388.928818605 Force two-norm initial, final = 0.0917906 9.77122e-12 Force max component initial, final = 0.0713723 6.37638e-12 Final line search alpha, max atom move = 1 6.37638e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31274 | 0.31274 | 0.31274 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010813 | 0.010813 | 0.010813 | 0.0 | 2.99 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.13 Other | | 0.03703 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 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 : 1421006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421006 -388.9465 -388.9465 -153.18139 -207.53791 -28.889278 -223.11697 -388.9465 0 1421100 -388.94715 -388.94715 -1.2101675 -2.1951315 -0.43706452 -0.99830643 -388.94715 0 1421200 -388.94715 -388.94715 0.22974882 0.31195399 0.15718961 0.22010286 -388.94715 0 1421300 -388.94715 -388.94715 0.034737663 -0.010351318 0.14833373 -0.033769419 -388.94715 0 1421400 -388.94715 -388.94715 -0.02064639 -0.019023281 -0.02028712 -0.02262877 -388.94715 0 1421500 -388.94715 -388.94715 -0.00046103233 -0.007654552 0.0040682496 0.0022032054 -388.94715 0 1421600 -388.94715 -388.94715 -4.9582812e-05 0.00053713288 -0.00038661044 -0.00029927088 -388.94715 0 1421700 -388.94715 -388.94715 -1.3615605e-05 -5.8555867e-05 3.3012524e-06 1.4407799e-05 -388.94715 0 1421744 -388.94715 -388.94715 -1.4325555e-08 1.8075347e-07 1.9672893e-07 -4.2045907e-07 -388.94715 0 Loop time of 0.652937 on 1 procs for 738 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.946499255 -388.947150455 -388.947150455 Force two-norm initial, final = 0.371986 3.0732e-09 Force max component initial, final = 0.265605 6.24034e-10 Final line search alpha, max atom move = 1 6.24034e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55767 | 0.55767 | 0.55767 | 0.0 | 85.41 Neigh | 0.015152 | 0.015152 | 0.015152 | 0.0 | 2.32 Comm | 0.016385 | 0.016385 | 0.016385 | 0.0 | 2.51 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.10 Other | | 0.06294 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421744 -388.97816 -388.97816 -84.881443 -35.977916 -12.843473 -205.82294 -388.97816 0 1421800 -388.97876 -388.97876 -12.068952 -3.2526296 -6.3537861 -26.600441 -388.97876 0 1421900 -388.97877 -388.97877 -0.01336997 -0.035525197 -0.011059362 0.006474649 -388.97877 0 1422000 -388.97877 -388.97877 -0.28299687 -0.14046945 -0.28654644 -0.42197471 -388.97877 0 1422100 -388.97877 -388.97877 -0.014271182 -0.069148233 0.01398317 0.012351518 -388.97877 0 1422200 -388.97877 -388.97877 -0.001013117 -0.002772908 -0.0020653762 0.0017989331 -388.97877 0 1422273 -388.97877 -388.97877 -1.6375956e-06 1.0316539e-06 -1.2530021e-05 6.5855806e-06 -388.97877 0 Loop time of 0.364667 on 1 procs for 529 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 = -388.978160939 -388.978772686 -388.978772686 Force two-norm initial, final = 0.261423 1.08469e-07 Force max component initial, final = 0.24496 2.10186e-08 Final line search alpha, max atom move = 1 2.10186e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30108 | 0.30108 | 0.30108 | 0.0 | 82.56 Neigh | 0.017292 | 0.017292 | 0.017292 | 0.0 | 4.74 Comm | 0.012578 | 0.012578 | 0.012578 | 0.0 | 3.45 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.13 Other | | 0.03317 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422273 -389.01941 -389.01941 -63.238343 57.282966 -21.981563 -225.01643 -389.01941 0 1422300 -389.02016 -389.02016 -15.685581 -4.516916 -7.3298012 -35.210026 -389.02016 0 1422400 -389.02023 -389.02023 0.33508364 -0.2620868 0.78741745 0.47992026 -389.02023 0 1422500 -389.02023 -389.02023 0.23728628 0.67683009 -0.15808529 0.19311404 -389.02023 0 1422600 -389.02023 -389.02023 0.082956565 0.073904983 0.093530867 0.081433846 -389.02023 0 1422700 -389.02023 -389.02023 0.00068009141 0.00016946299 0.0005527843 0.0013180269 -389.02023 0 1422800 -389.02023 -389.02023 2.6754257e-05 -0.0002241378 0.00051288263 -0.00020848206 -389.02023 0 1422801 -389.02023 -389.02023 -0.0021223596 -0.0024684516 -0.0019172946 -0.0019813327 -389.02023 0 Loop time of 0.428636 on 1 procs for 528 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 = -389.019414111 -389.020228206 -389.020228206 Force two-norm initial, final = 0.293096 4.41064e-06 Force max component initial, final = 0.267765 2.93681e-06 Final line search alpha, max atom move = 1 2.93681e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36076 | 0.36076 | 0.36076 | 0.0 | 84.16 Neigh | 0.021008 | 0.021008 | 0.021008 | 0.0 | 4.90 Comm | 0.011992 | 0.011992 | 0.011992 | 0.0 | 2.80 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.11 Other | | 0.03428 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422801 -389.07015 -389.07015 -200.9065 -175.16265 -81.628163 -345.92868 -389.07015 0 1422900 -389.07206 -389.07206 -1.5090236 -2.1155033 -1.2851741 -1.1263934 -389.07206 0 1423000 -389.07206 -389.07206 0.25929911 -0.41446274 0.31918976 0.87317032 -389.07206 0 1423100 -389.07206 -389.07206 -0.021251898 -0.018594829 0.075450306 -0.12061117 -389.07206 0 1423200 -389.07206 -389.07206 0.0039863592 0.055089151 -0.059890389 0.016760316 -389.07206 0 1423287 -389.07206 -389.07206 -0.0076327476 -0.0076296211 -0.0086068913 -0.0066617303 -389.07206 0 Loop time of 0.379134 on 1 procs for 486 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.070145362 -389.072063581 -389.072063581 Force two-norm initial, final = 0.492765 1.62675e-05 Force max component initial, final = 0.411601 1.02371e-05 Final line search alpha, max atom move = 1 1.02371e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30054 | 0.30054 | 0.30054 | 0.0 | 79.27 Neigh | 0.020991 | 0.020991 | 0.020991 | 0.0 | 5.54 Comm | 0.023754 | 0.023754 | 0.023754 | 0.0 | 6.27 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.11 Other | | 0.03336 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423287 -389.13205 -389.13205 -194.27486 -130.66617 -83.575948 -368.58247 -389.13205 0 1423300 -389.13404 -389.13404 12.162192 7.8004235 -8.3912316 37.077383 -389.13404 0 1423400 -389.13435 -389.13435 -0.88309532 -0.77186693 -1.556841 -0.32057807 -389.13435 0 1423500 -389.13436 -389.13436 0.31130761 0.055271246 0.58613981 0.29251178 -389.13436 0 1423600 -389.13436 -389.13436 0.11478014 0.14396313 0.11011713 0.090260183 -389.13436 0 1423700 -389.13436 -389.13436 0.020040421 -0.021659283 0.052883193 0.028897353 -389.13436 0 1423800 -389.13436 -389.13436 0.011330131 0.010409005 0.013222143 0.010359245 -389.13436 0 1423900 -389.13436 -389.13436 8.1124043e-05 7.3867161e-05 0.00010128616 6.8218804e-05 -389.13436 0 1424000 -389.13436 -389.13436 -2.7680645e-07 -2.9462635e-07 -4.7224755e-07 -6.3545459e-08 -389.13436 0 1424100 -389.13436 -389.13436 -3.7891309e-08 -6.3368821e-08 -7.3648647e-08 2.3343541e-08 -389.13436 0 1424200 -389.13436 -389.13436 -1.0308866e-09 -8.7528607e-13 -5.7250711e-10 -2.5192775e-09 -389.13436 0 1424230 -389.13436 -389.13436 -1.3613453e-08 -8.7862732e-09 -1.7401574e-08 -1.465251e-08 -389.13436 0 Loop time of 0.876474 on 1 procs for 943 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 = -389.132052055 -389.134359772 -389.134359772 Force two-norm initial, final = 0.502125 2.93583e-11 Force max component initial, final = 0.438423 2.06921e-11 Final line search alpha, max atom move = 1 2.06921e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6817 | 0.6817 | 0.6817 | 0.0 | 77.78 Neigh | 0.026066 | 0.026066 | 0.026066 | 0.0 | 2.97 Comm | 0.033124 | 0.033124 | 0.033124 | 0.0 | 3.78 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.016515 | 0.016515 | 0.016515 | 0.0 | 1.88 Other | | 0.1189 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424230 -389.19939 -389.19939 -232.75933 -123.25024 -91.126229 -483.90152 -389.19939 0 1424300 -389.20305 -389.20305 1.021869 0.32153762 7.8407196 -5.0966501 -389.20305 0 1424400 -389.20313 -389.20313 -1.3332824 -1.0492847 -1.591525 -1.3590374 -389.20313 0 1424500 -389.20313 -389.20313 -0.43407826 -0.31438108 -0.62518048 -0.36267323 -389.20313 0 1424600 -389.20313 -389.20313 -0.01843585 -0.083423817 0.28460841 -0.25649214 -389.20313 0 1424700 -389.20313 -389.20313 -0.0094628073 -0.013839691 -0.007434825 -0.0071139058 -389.20313 0 1424800 -389.20313 -389.20313 -9.4313207e-05 -0.00042763239 -0.0015447492 0.001689442 -389.20313 0 1424859 -389.20313 -389.20313 6.5956596e-06 3.9953866e-06 1.7555306e-05 -1.7637136e-06 -389.20313 0 Loop time of 0.644908 on 1 procs for 629 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199386499 -389.203130512 -389.203130512 Force two-norm initial, final = 0.630496 6.32558e-08 Force max component initial, final = 0.575425 2.08647e-08 Final line search alpha, max atom move = 1 2.08647e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50906 | 0.50906 | 0.50906 | 0.0 | 78.94 Neigh | 0.062472 | 0.062472 | 0.062472 | 0.0 | 9.69 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 2.34 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.09 Other | | 0.05761 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424859 -389.27272 -389.27272 -281.86157 -124.42502 -91.527287 -629.63241 -389.27272 0 1424900 -389.27715 -389.27715 13.969504 28.966921 -0.33062371 13.272214 -389.27715 0 1425000 -389.2775 -389.2775 -7.7410779 -4.0197779 -9.853239 -9.3502168 -389.2775 0 1425100 -389.27751 -389.27751 -0.13636532 -1.2278112 0.41987094 0.39884432 -389.27751 0 1425200 -389.27751 -389.27751 0.013625944 0.0071001088 0.0057351989 0.028042524 -389.27751 0 1425300 -389.27751 -389.27751 -0.0684034 -0.075374171 -0.060521466 -0.069314565 -389.27751 0 1425400 -389.27751 -389.27751 -0.0052003302 0.00027341795 -0.01292066 -0.0029537483 -389.27751 0 1425453 -389.27751 -389.27751 0.00023754737 0.00011938264 0.00031708526 0.00027617422 -389.27751 0 Loop time of 0.612883 on 1 procs for 594 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272723644 -389.277513703 -389.277513703 Force two-norm initial, final = 0.796649 5.68149e-07 Force max component initial, final = 0.74839 3.76682e-07 Final line search alpha, max atom move = 1 3.76682e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44509 | 0.44509 | 0.44509 | 0.0 | 72.62 Neigh | 0.083144 | 0.083144 | 0.083144 | 0.0 | 13.57 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 2.46 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.09 Other | | 0.06894 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425453 -389.34414 -389.34414 -205.68686 -72.338706 -55.386546 -489.33533 -389.34414 0 1425500 -389.34716 -389.34716 -21.699955 14.949809 13.686693 -93.736367 -389.34716 0 1425600 -389.34736 -389.34736 -4.1380566 -8.402938 -3.2308377 -0.780394 -389.34736 0 1425700 -389.34736 -389.34736 -0.33087119 -0.66501217 -0.17640518 -0.15119621 -389.34736 0 1425800 -389.34736 -389.34736 0.042042152 0.030797585 -0.032181723 0.1275106 -389.34736 0 1425900 -389.34736 -389.34736 -0.040722669 -0.040278224 -0.02943117 -0.052458613 -389.34736 0 1426000 -389.34736 -389.34736 -0.0063885737 -0.005571468 -0.0036980056 -0.0098962474 -389.34736 0 1426100 -389.34736 -389.34736 -0.10195239 -0.10121393 -0.12999962 -0.074643635 -389.34736 0 1426200 -389.34736 -389.34736 0.00027981854 0.00062788956 0.00057228745 -0.0003607214 -389.34736 0 1426300 -389.34736 -389.34736 -2.1226576e-08 1.2172634e-06 8.3696319e-07 -2.1179063e-06 -389.34736 0 1426400 -389.34736 -389.34736 -5.2139195e-07 -7.2772621e-07 -6.1753229e-07 -2.1891736e-07 -389.34736 0 1426498 -389.34736 -389.34736 2.1966188e-09 2.3626161e-09 1.561899e-09 2.6653414e-09 -389.34736 0 Loop time of 0.921296 on 1 procs for 1045 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344144527 -389.347362386 -389.347362386 Force two-norm initial, final = 0.618067 5.50091e-12 Force max component initial, final = 0.581361 3.16706e-12 Final line search alpha, max atom move = 1 3.16706e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77205 | 0.77205 | 0.77205 | 0.0 | 83.80 Neigh | 0.041419 | 0.041419 | 0.041419 | 0.0 | 4.50 Comm | 0.036655 | 0.036655 | 0.036655 | 0.0 | 3.98 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.10 Other | | 0.07004 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426498 -389.40025 -389.40025 -129.30166 -62.961986 -9.4567466 -315.48626 -389.40025 0 1426500 -389.40034 -389.40034 -44.703242 -69.537054 -85.916493 21.34382 -389.40034 0 1426600 -389.40201 -389.40201 5.3805192 11.443955 3.1181981 1.5794044 -389.40201 0 1426700 -389.40202 -389.40202 1.5604258 0.91739445 0.71620912 3.0476738 -389.40202 0 1426800 -389.40202 -389.40202 1.8203519 2.6850972 0.99024265 1.7857158 -389.40202 0 1426900 -389.40203 -389.40203 -0.009937601 0.7090376 0.25788508 -0.99673548 -389.40203 0 1427000 -389.40203 -389.40203 0.030379128 0.05533631 0.044182295 -0.0083812225 -389.40203 0 1427100 -389.40203 -389.40203 0.037566998 -0.012610783 0.029513874 0.095797902 -389.40203 0 1427200 -389.40203 -389.40203 0.0025918265 0.0067776462 -0.003403658 0.0044014913 -389.40203 0 1427237 -389.40203 -389.40203 2.2808182e-05 -0.00078767033 0.0011869811 -0.00033088626 -389.40203 0 Loop time of 0.528091 on 1 procs for 739 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4002453 -389.402028599 -389.402028599 Force two-norm initial, final = 0.407876 4.61126e-06 Force max component initial, final = 0.374698 1.40942e-06 Final line search alpha, max atom move = 1 1.40942e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44421 | 0.44421 | 0.44421 | 0.0 | 84.12 Neigh | 0.016333 | 0.016333 | 0.016333 | 0.0 | 3.09 Comm | 0.016397 | 0.016397 | 0.016397 | 0.0 | 3.10 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.13 Other | | 0.05034 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427237 -389.43254 -389.43254 -30.192169 -40.291903 53.054925 -103.33953 -389.43254 0 1427300 -389.43308 -389.43308 6.6240586 1.0828247 11.375319 7.4140324 -389.43308 0 1427400 -389.43309 -389.43309 0.031697366 0.14016938 0.10308722 -0.1481645 -389.43309 0 1427500 -389.43309 -389.43309 -0.009004426 0.022414109 -0.0040461774 -0.045381209 -389.43309 0 1427600 -389.43309 -389.43309 0.011030274 -0.015014944 -0.025017193 0.073122958 -389.43309 0 1427700 -389.43309 -389.43309 -0.064614769 -0.071576704 -0.062299993 -0.059967608 -389.43309 0 1427767 -389.43309 -389.43309 0.0038014365 0.0053671671 0.0038442825 0.0021928598 -389.43309 0 Loop time of 0.385307 on 1 procs for 530 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432539313 -389.433088453 -389.433088453 Force two-norm initial, final = 0.169056 8.28996e-06 Force max component initial, final = 0.12271 6.37283e-06 Final line search alpha, max atom move = 1 6.37283e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32409 | 0.32409 | 0.32409 | 0.0 | 84.11 Neigh | 0.011576 | 0.011576 | 0.011576 | 0.0 | 3.00 Comm | 0.01201 | 0.01201 | 0.01201 | 0.0 | 3.12 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.03 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.12 Other | | 0.03705 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427767 -389.43806 -389.43806 34.000539 39.675891 100.9401 -38.614378 -389.43806 0 1427800 -389.43807 -389.43807 -0.13336264 2.9316657 -3.6320431 0.30028948 -389.43807 0 1427900 -389.43807 -389.43807 -0.18188738 -0.45761098 -0.099601273 0.011550118 -389.43807 0 1428000 -389.43807 -389.43807 -0.079456438 -0.1345735 0.016215384 -0.12001119 -389.43807 0 1428100 -389.43807 -389.43807 -0.015734663 -0.021042622 -0.012689748 -0.013471619 -389.43807 0 1428200 -389.43807 -389.43807 0.0059110981 0.0077361705 0.0063192251 0.0036778986 -389.43807 0 1428300 -389.43807 -389.43807 1.1992388e-05 2.2375684e-07 -3.8011785e-06 3.9554586e-05 -389.43807 0 1428400 -389.43807 -389.43807 -2.288337e-05 1.3889123e-05 -2.9831118e-05 -5.2708115e-05 -389.43807 0 1428500 -389.43807 -389.43807 -8.5134688e-07 6.6818416e-07 -2.1187925e-06 -1.1034323e-06 -389.43807 0 1428600 -389.43807 -389.43807 -2.5909326e-08 -2.1293715e-08 -2.9801219e-08 -2.6633046e-08 -389.43807 0 1428700 -389.43807 -389.43807 -4.2676419e-08 -2.7093905e-08 -6.8737414e-08 -3.219794e-08 -389.43807 0 1428785 -389.43807 -389.43807 -4.722337e-09 -5.6478724e-09 -9.2199213e-09 7.0078274e-10 -389.43807 0 Loop time of 1.01791 on 1 procs for 1018 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438057941 -389.438074935 -389.438074935 Force two-norm initial, final = 0.136892 1.29848e-11 Force max component initial, final = 0.119853 1.09466e-11 Final line search alpha, max atom move = 1 1.09466e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90216 | 0.90216 | 0.90216 | 0.0 | 88.63 Neigh | 0.003643 | 0.003643 | 0.003643 | 0.0 | 0.36 Comm | 0.032338 | 0.032338 | 0.032338 | 0.0 | 3.18 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.09 Other | | 0.07862 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428785 -389.41272 -389.41272 59.193798 30.920647 77.178093 69.482655 -389.41272 0 1428800 -389.41341 -389.41341 -12.00381 -10.614474 -13.59242 -11.804536 -389.41341 0 1428900 -389.41342 -389.41342 1.1812403 1.5147959 1.4880604 0.54086456 -389.41342 0 1429000 -389.41342 -389.41342 0.14472853 0.29490254 0.19210202 -0.052818968 -389.41342 0 1429100 -389.41342 -389.41342 -0.10584709 -0.062279961 -0.070063281 -0.18519803 -389.41342 0 1429137 -389.41342 -389.41342 0.063626107 0.067747286 0.017909618 0.10522142 -389.41342 0 Loop time of 0.492103 on 1 procs for 352 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412716695 -389.41341792 -389.41341792 Force two-norm initial, final = 0.169991 0.000151858 Force max component initial, final = 0.0916416 0.000124948 Final line search alpha, max atom move = 1 0.000124948 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41589 | 0.41589 | 0.41589 | 0.0 | 84.51 Neigh | 0.003171 | 0.003171 | 0.003171 | 0.0 | 0.64 Comm | 0.0077295 | 0.0077295 | 0.0077295 | 0.0 | 1.57 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.07 Other | | 0.06491 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1429137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429137 -389.35421 -389.35421 180.72739 142.63131 49.29976 350.2511 -389.35421 0 1429200 -389.35672 -389.35672 5.7731618 16.72079 0.9830566 -0.38436099 -389.35672 0 1429300 -389.35676 -389.35676 0.16264053 0.35467681 -0.047490432 0.18073522 -389.35676 0 1429400 -389.35676 -389.35676 0.1142111 0.1401943 0.087070187 0.1153688 -389.35676 0 1429500 -389.35676 -389.35676 -0.0047686691 0.034782106 -0.033328347 -0.015759767 -389.35676 0 1429564 -389.35676 -389.35676 0.00036840248 0.0068414083 -0.013839492 0.0081032915 -389.35676 0 Loop time of 0.703665 on 1 procs for 427 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354214548 -389.356763436 -389.356763436 Force two-norm initial, final = 0.496267 2.07429e-05 Force max component initial, final = 0.415919 1.64376e-05 Final line search alpha, max atom move = 1 1.64376e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54046 | 0.54046 | 0.54046 | 0.0 | 76.81 Neigh | 0.065824 | 0.065824 | 0.065824 | 0.0 | 9.35 Comm | 0.011985 | 0.011985 | 0.011985 | 0.0 | 1.70 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.06 Other | | 0.08486 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429564 -389.26888 -389.26888 270.59981 175.33032 81.498822 554.9703 -389.26888 0 1429600 -389.27334 -389.27334 27.880615 41.81056 18.008396 23.822889 -389.27334 0 1429700 -389.27351 -389.27351 -1.5258665 -0.14022771 -2.6765585 -1.7608132 -389.27351 0 1429800 -389.27351 -389.27351 -1.4454476 -2.4019488 0.19041761 -2.1248117 -389.27351 0 1429900 -389.27352 -389.27352 -1.1763151 -1.8892514 -1.6507092 0.011015203 -389.27352 0 1430000 -389.27352 -389.27352 0.0095155743 0.04632248 0.013098599 -0.030874355 -389.27352 0 1430100 -389.27352 -389.27352 0.0046561252 -0.0098615445 -0.0014732097 0.02530313 -389.27352 0 1430200 -389.27352 -389.27352 -0.015259411 -0.01741541 0.013450322 -0.041813145 -389.27352 0 1430300 -389.27352 -389.27352 0.027883027 0.0086736656 0.033679606 0.041295808 -389.27352 0 1430340 -389.27352 -389.27352 0.0010314337 0.014507638 -0.029967823 0.018554486 -389.27352 0 Loop time of 1.01694 on 1 procs for 776 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 = -389.268880852 -389.27351638 -389.27351638 Force two-norm initial, final = 0.747716 4.5441e-05 Force max component initial, final = 0.659153 3.56048e-05 Final line search alpha, max atom move = 1 3.56048e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82872 | 0.82872 | 0.82872 | 0.0 | 81.49 Neigh | 0.041656 | 0.041656 | 0.041656 | 0.0 | 4.10 Comm | 0.049349 | 0.049349 | 0.049349 | 0.0 | 4.85 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.08 Other | | 0.0962 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430340 -389.16615 -389.16615 265.15809 89.356088 49.46306 656.65512 -389.16615 0 1430400 -389.17201 -389.17201 -9.8996485 -3.6641568 -14.359602 -11.675187 -389.17201 0 1430500 -389.17214 -389.17214 0.072273627 0.73430871 -0.3003777 -0.21711013 -389.17214 0 1430600 -389.17214 -389.17214 0.41670506 0.70570868 0.14079156 0.40361494 -389.17214 0 1430700 -389.17214 -389.17214 0.6969089 0.69658051 0.74311351 0.65103266 -389.17214 0 1430800 -389.17215 -389.17215 -0.11988941 0.088421649 -0.0244934 -0.42359648 -389.17215 0 1430900 -389.17215 -389.17215 -0.00042863925 -0.00012127741 -0.000425673 -0.00073896733 -389.17215 0 1431000 -389.17215 -389.17215 -3.4969371e-06 -1.8398616e-05 1.7479293e-05 -9.571489e-06 -389.17215 0 1431100 -389.17215 -389.17215 -2.0876301e-07 3.5680657e-06 -3.1884519e-06 -1.0059028e-06 -389.17215 0 1431200 -389.17215 -389.17215 6.7176112e-10 -7.3463152e-09 1.0298376e-08 -9.3677696e-10 -389.17215 0 1431300 -389.17215 -389.17215 4.5139449e-09 5.8810129e-09 4.6746195e-09 2.9862024e-09 -389.17215 0 1431382 -389.17215 -389.17215 6.3105195e-10 3.4795144e-09 -2.2059958e-09 6.196372e-10 -389.17215 0 Loop time of 0.880736 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.166146263 -389.17214541 -389.17214541 Force two-norm initial, final = 0.842002 5.31616e-12 Force max component initial, final = 0.780165 4.13601e-12 Final line search alpha, max atom move = 1 4.13601e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73543 | 0.73543 | 0.73543 | 0.0 | 83.50 Neigh | 0.023942 | 0.023942 | 0.023942 | 0.0 | 2.72 Comm | 0.02827 | 0.02827 | 0.02827 | 0.0 | 3.21 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.03 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.13 Other | | 0.09172 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 57 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431382 -389.05821 -389.05821 259.08134 44.531638 28.764064 703.94832 -389.05821 0 1431400 -389.06384 -389.06384 -10.850486 -20.13015 17.9574 -30.378706 -389.06384 0 1431500 -389.06464 -389.06464 19.481652 25.272551 5.4296323 27.742774 -389.06464 0 1431600 -389.0647 -389.0647 0.005851493 -0.025122086 -0.01251333 0.055189895 -389.0647 0 1431700 -389.0647 -389.0647 0.19052993 0.097763252 0.27210708 0.20171947 -389.0647 0 1431800 -389.0647 -389.0647 -0.0043162317 -0.0030381817 -0.0041346403 -0.0057758732 -389.0647 0 1431900 -389.0647 -389.0647 -9.1163608e-05 -7.9427165e-05 -0.00014020111 -5.3862546e-05 -389.0647 0 1432000 -389.0647 -389.0647 -4.484106e-06 -2.360914e-06 -8.6155547e-06 -2.4758492e-06 -389.0647 0 1432100 -389.0647 -389.0647 4.953333e-08 3.7000903e-08 5.1508794e-08 6.0090292e-08 -389.0647 0 1432115 -389.0647 -389.0647 3.4499371e-10 -1.317579e-08 -3.8065344e-09 1.8017305e-08 -389.0647 0 Loop time of 0.737893 on 1 procs for 733 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.058208102 -389.064700563 -389.064700563 Force two-norm initial, final = 0.888327 2.95432e-11 Force max component initial, final = 0.836658 2.14093e-11 Final line search alpha, max atom move = 1 2.14093e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58609 | 0.58609 | 0.58609 | 0.0 | 79.43 Neigh | 0.048862 | 0.048862 | 0.048862 | 0.0 | 6.62 Comm | 0.022196 | 0.022196 | 0.022196 | 0.0 | 3.01 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.11 Other | | 0.07975 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432115 -388.95434 -388.95434 330.10121 150.67653 80.425484 759.20161 -388.95434 0 1432200 -388.96165 -388.96165 95.71915 89.079493 82.43465 115.64331 -388.96165 0 1432300 -388.96182 -388.96182 1.4084522 1.6254171 1.3394598 1.2604796 -388.96182 0 1432400 -388.96182 -388.96182 -0.75345857 -0.48572087 -0.29979294 -1.4748619 -388.96182 0 1432500 -388.96182 -388.96182 -0.19230287 -0.40296561 -0.1149498 -0.058993217 -388.96182 0 1432600 -388.96182 -388.96182 0.0013318762 -0.010886454 0.011199195 0.0036828878 -388.96182 0 1432700 -388.96182 -388.96182 -9.4854257e-06 2.1727655e-05 5.2261924e-05 -0.00010244586 -388.96182 0 1432800 -388.96182 -388.96182 1.4142011e-05 0.00011750564 -3.9287108e-05 -3.5792494e-05 -388.96182 0 1432809 -388.96182 -388.96182 -4.2144503e-07 -7.4299319e-06 3.0062346e-06 3.1593621e-06 -388.96182 0 Loop time of 0.678229 on 1 procs for 694 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.954340878 -388.961821215 -388.961821215 Force two-norm initial, final = 0.970034 1.76482e-08 Force max component initial, final = 0.9027 8.84001e-09 Final line search alpha, max atom move = 1 8.84001e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54442 | 0.54442 | 0.54442 | 0.0 | 80.27 Neigh | 0.034551 | 0.034551 | 0.034551 | 0.0 | 5.09 Comm | 0.038248 | 0.038248 | 0.038248 | 0.0 | 5.64 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.12 Other | | 0.06006 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432809 -388.86649 -388.86649 414.47275 307.19078 134.98304 801.24445 -388.86649 0 1432900 -388.87558 -388.87558 0.64222432 -6.4615775 -21.870402 30.258653 -388.87558 0 1433000 -388.87575 -388.87575 0.86390215 0.78300891 0.92338418 0.88531338 -388.87575 0 1433100 -388.87575 -388.87575 -1.1064756 0.20640219 -2.1797318 -1.3460971 -388.87575 0 1433200 -388.87575 -388.87575 0.042615065 0.15187885 0.023883439 -0.047917097 -388.87575 0 1433300 -388.87575 -388.87575 0.11728358 0.11592138 0.11751416 0.1184152 -388.87575 0 1433400 -388.87575 -388.87575 0.00035540534 0.00034551279 0.00037040438 0.00035029886 -388.87575 0 1433500 -388.87575 -388.87575 3.1166601e-07 1.1338837e-06 -2.7237948e-07 7.3493855e-08 -388.87575 0 1433600 -388.87575 -388.87575 4.3060083e-09 1.1876595e-08 1.0783777e-08 -9.7423468e-09 -388.87575 0 1433690 -388.87575 -388.87575 2.2942804e-08 1.2366034e-08 2.9044505e-08 2.7417873e-08 -388.87575 0 Loop time of 0.803259 on 1 procs for 881 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.866490074 -388.87574868 -388.87574868 Force two-norm initial, final = 1.07158 5.14222e-11 Force max component initial, final = 0.953264 3.45927e-11 Final line search alpha, max atom move = 1 3.45927e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64887 | 0.64887 | 0.64887 | 0.0 | 80.78 Neigh | 0.046262 | 0.046262 | 0.046262 | 0.0 | 5.76 Comm | 0.02927 | 0.02927 | 0.02927 | 0.0 | 3.64 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.12 Other | | 0.07773 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433690 -388.80354 -388.80354 305.76696 147.4289 96.506721 673.36525 -388.80354 0 1433700 -388.8076 -388.8076 303.79156 130.91406 76.127438 704.33318 -388.8076 0 1433800 -388.80973 -388.80973 1.8239871 1.7545555 1.4021275 2.3152784 -388.80973 0 1433900 -388.80975 -388.80975 3.1133623 17.585835 -1.7299071 -6.5158414 -388.80975 0 1434000 -388.80976 -388.80976 -0.27283473 -0.35750689 -0.0030786387 -0.45791867 -388.80976 0 1434100 -388.80976 -388.80976 -0.0015781905 -0.0039665725 -0.0040721878 0.0033041888 -388.80976 0 1434200 -388.80976 -388.80976 0.014891841 0.018451607 0.011523116 0.0147008 -388.80976 0 1434300 -388.80976 -388.80976 5.2632436e-05 -2.6196544e-05 5.7201102e-05 0.00012689275 -388.80976 0 1434400 -388.80976 -388.80976 0.00022549003 0.00020678574 0.00025394045 0.0002157439 -388.80976 0 1434409 -388.80976 -388.80976 -5.1295686e-05 -2.0973784e-07 -0.00010752264 -4.6154684e-05 -388.80976 0 Loop time of 0.687973 on 1 procs for 719 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.803543402 -388.809756996 -388.809756996 Force two-norm initial, final = 0.858005 1.46281e-07 Force max component initial, final = 0.80186 1.28137e-07 Final line search alpha, max atom move = 1 1.28137e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52973 | 0.52973 | 0.52973 | 0.0 | 77.00 Neigh | 0.059359 | 0.059359 | 0.059359 | 0.0 | 8.63 Comm | 0.022545 | 0.022545 | 0.022545 | 0.0 | 3.28 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.12 Other | | 0.07536 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 146 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434409 -388.75264 -388.75264 201.05608 137.64245 59.305309 406.22047 -388.75264 0 1434500 -388.75586 -388.75586 0.043574245 7.5404092 -12.150422 4.7407359 -388.75586 0 1434600 -388.75593 -388.75593 -0.36977273 -0.097408576 -0.64446059 -0.36744904 -388.75593 0 1434700 -388.75593 -388.75593 -0.48354104 -0.34127106 -0.87103992 -0.23831213 -388.75593 0 1434800 -388.75593 -388.75593 -0.03903396 -0.065311726 -0.026079271 -0.025710882 -388.75593 0 1434900 -388.75593 -388.75593 0.016374021 0.015289676 0.019492761 0.014339625 -388.75593 0 1435000 -388.75593 -388.75593 -0.00049860745 -0.00027159025 -0.00060602988 -0.00061820222 -388.75593 0 1435100 -388.75593 -388.75593 -2.0311421e-05 -0.00031283705 5.1078456e-05 0.00020082433 -388.75593 0 1435115 -388.75593 -388.75593 -1.1656288e-07 2.4216763e-06 4.8861022e-07 -3.2599752e-06 -388.75593 0 Loop time of 0.663408 on 1 procs for 706 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.752637857 -388.755931155 -388.755931155 Force two-norm initial, final = 0.542446 9.93882e-09 Force max component initial, final = 0.484036 3.88422e-09 Final line search alpha, max atom move = 0.5 1.94211e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54508 | 0.54508 | 0.54508 | 0.0 | 82.16 Neigh | 0.03374 | 0.03374 | 0.03374 | 0.0 | 5.09 Comm | 0.020698 | 0.020698 | 0.020698 | 0.0 | 3.12 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.12 Other | | 0.06291 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435115 -388.71276 -388.71276 211.28678 220.2349 68.139413 345.48602 -388.71276 0 1435200 -388.7156 -388.7156 -12.45759 -15.679672 28.160249 -49.853346 -388.7156 0 1435300 -388.71568 -388.71568 -1.076544 -0.84389559 -1.3981205 -0.98761588 -388.71568 0 1435400 -388.71568 -388.71568 0.90711187 0.92982803 0.77388804 1.0176195 -388.71568 0 1435500 -388.71568 -388.71568 0.014082791 0.014060345 0.015226221 0.012961808 -388.71568 0 1435600 -388.71568 -388.71568 0.00040854168 -0.0022743049 0.00035906385 0.0031408661 -388.71568 0 1435700 -388.71568 -388.71568 3.3045e-06 1.0540589e-05 9.8756164e-08 -7.2584522e-07 -388.71568 0 1435704 -388.71568 -388.71568 1.0897554e-06 2.5894805e-06 -4.1721209e-06 4.8519065e-06 -388.71568 0 Loop time of 0.535394 on 1 procs for 589 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.712756162 -388.715683184 -388.715683184 Force two-norm initial, final = 0.515516 1.25608e-08 Force max component initial, final = 0.411849 5.78395e-09 Final line search alpha, max atom move = 1 5.78395e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42554 | 0.42554 | 0.42554 | 0.0 | 79.48 Neigh | 0.040061 | 0.040061 | 0.040061 | 0.0 | 7.48 Comm | 0.017445 | 0.017445 | 0.017445 | 0.0 | 3.26 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.11 Other | | 0.05164 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435704 -388.68956 -388.68956 214.8822 328.26822 60.829992 255.54838 -388.68956 0 1435800 -388.69177 -388.69177 -89.009142 -89.794628 -80.900586 -96.332214 -388.69177 0 1435900 -388.69184 -388.69184 1.3034978 0.72300399 -0.09880775 3.286297 -388.69184 0 1436000 -388.69185 -388.69185 -0.053650786 -0.00040858557 -0.024634264 -0.13590951 -388.69185 0 1436100 -388.69185 -388.69185 0.036260776 0.10009921 -0.071571015 0.080254136 -388.69185 0 1436200 -388.69185 -388.69185 -0.008619026 -0.20615602 0.056122363 0.12417658 -388.69185 0 1436300 -388.69185 -388.69185 -0.022172718 -0.090058776 0.028117296 -0.0045766736 -388.69185 0 1436400 -388.69185 -388.69185 0.090922567 0.13491014 0.074183743 0.063673821 -388.69185 0 1436500 -388.69185 -388.69185 -0.006865661 -0.0099255077 -0.0044164534 -0.0062550219 -388.69185 0 1436600 -388.69185 -388.69185 -0.00047299816 0.001213311 -0.0025071665 -0.00012513897 -388.69185 0 1436700 -388.69185 -388.69185 -2.224907e-07 -8.9936117e-07 9.2610157e-07 -6.9421251e-07 -388.69185 0 1436800 -388.69185 -388.69185 -1.6617128e-07 1.8324059e-07 -4.1952626e-07 -2.6222818e-07 -388.69185 0 1436900 -388.69185 -388.69185 4.7960559e-08 4.8967928e-08 4.6853397e-08 4.8060353e-08 -388.69185 0 1436956 -388.69185 -388.69185 2.3609122e-09 3.3098522e-09 1.790985e-09 1.9818994e-09 -388.69185 0 Loop time of 1.11505 on 1 procs for 1252 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.689557168 -388.691853259 -388.691853259 Force two-norm initial, final = 0.512978 8.46563e-12 Force max component initial, final = 0.391523 3.94877e-12 Final line search alpha, max atom move = 1 3.94877e-12 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90939 | 0.90939 | 0.90939 | 0.0 | 81.56 Neigh | 0.049051 | 0.049051 | 0.049051 | 0.0 | 4.40 Comm | 0.034737 | 0.034737 | 0.034737 | 0.0 | 3.12 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.13 Other | | 0.1202 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 109 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436956 -388.68214 -388.68214 89.681685 149.13184 28.712815 91.200397 -388.68214 0 1437000 -388.68259 -388.68259 -3.2019004 -5.6076796 -1.107339 -2.8906827 -388.68259 0 1437100 -388.68265 -388.68265 -0.98340479 0.15769574 -2.9537018 -0.15420835 -388.68265 0 1437200 -388.68266 -388.68266 -0.32972212 -0.14208736 -0.52368643 -0.32339257 -388.68266 0 1437300 -388.68266 -388.68266 -0.14725367 -0.2046732 -0.14325556 -0.093832252 -388.68266 0 1437400 -388.68266 -388.68266 0.0013346354 0.0016877222 0.0014202418 0.0008959421 -388.68266 0 1437500 -388.68266 -388.68266 0.0018979719 0.0018840428 0.002006784 0.0018030891 -388.68266 0 1437600 -388.68266 -388.68266 1.5013064e-05 1.7804539e-05 1.9478111e-05 7.7565414e-06 -388.68266 0 1437700 -388.68266 -388.68266 -2.2349675e-06 1.617604e-06 -4.6249805e-06 -3.6975259e-06 -388.68266 0 1437800 -388.68266 -388.68266 2.6659698e-09 2.993791e-09 4.0990731e-09 9.0504534e-10 -388.68266 0 1437874 -388.68266 -388.68266 5.4922881e-09 6.0706127e-09 6.1758128e-09 4.2304387e-09 -388.68266 0 Loop time of 0.791447 on 1 procs for 918 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682143805 -388.682655333 -388.682655333 Force two-norm initial, final = 0.216324 1.41263e-11 Force max component initial, final = 0.177975 7.37315e-12 Final line search alpha, max atom move = 1 7.37315e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66834 | 0.66834 | 0.66834 | 0.0 | 84.45 Neigh | 0.019667 | 0.019667 | 0.019667 | 0.0 | 2.48 Comm | 0.024156 | 0.024156 | 0.024156 | 0.0 | 3.05 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.13 Other | | 0.0781 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437874 -388.68112 -388.68112 -18.070417 1.6917936 -22.713212 -33.189832 -388.68112 0 1437900 -388.68113 -388.68113 0.42900155 5.2940371 1.5851149 -5.5921474 -388.68113 0 1438000 -388.68114 -388.68114 0.21188242 0.10334503 0.51182531 0.020476935 -388.68114 0 1438100 -388.68114 -388.68114 -0.0054468703 -0.0050127438 -0.0075125516 -0.0038153155 -388.68114 0 1438173 -388.68114 -388.68114 0.010116789 0.01039655 0.011037211 0.0089166062 -388.68114 0 Loop time of 0.276402 on 1 procs for 299 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 = -388.681122416 -388.681136676 -388.681136676 Force two-norm initial, final = 0.0481771 2.11275e-05 Force max component initial, final = 0.0396207 1.31751e-05 Final line search alpha, max atom move = 1 1.31751e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22704 | 0.22704 | 0.22704 | 0.0 | 82.14 Neigh | 0.0094852 | 0.0094852 | 0.0094852 | 0.0 | 3.43 Comm | 0.0085642 | 0.0085642 | 0.0085642 | 0.0 | 3.10 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.12 Other | | 0.03092 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438173 -388.68706 -388.68706 -118.95491 -123.71933 -73.41359 -159.7318 -388.68706 0 1438200 -388.68764 -388.68764 -39.264799 -38.778222 -16.048336 -62.967838 -388.68764 0 1438300 -388.68797 -388.68797 10.735548 11.127198 13.331865 7.7475802 -388.68797 0 1438400 -388.68799 -388.68799 0.013847857 0.13841986 -0.36673631 0.26986002 -388.68799 0 1438500 -388.688 -388.688 0.35615467 0.37063642 0.44374676 0.25408081 -388.688 0 1438600 -388.688 -388.688 0.0088154064 0.018959906 -0.015322175 0.022808488 -388.688 0 1438700 -388.688 -388.688 0.00030885761 -6.9092782e-05 0.0012797659 -0.00028410029 -388.688 0 1438800 -388.688 -388.688 0.00036529485 -0.00024648981 0.0010160169 0.00032635742 -388.688 0 1438900 -388.688 -388.688 0.00018508331 0.00022658089 0.00016818728 0.00016048176 -388.688 0 1439000 -388.688 -388.688 -2.8412057e-07 4.0492652e-07 -1.378443e-06 1.2115475e-07 -388.688 0 1439097 -388.688 -388.688 2.0555441e-09 7.9992383e-10 -3.9572418e-09 9.3239502e-09 -388.688 0 Loop time of 0.796411 on 1 procs for 924 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.687057252 -388.687995148 -388.687995148 Force two-norm initial, final = 0.261226 1.43451e-11 Force max component initial, final = 0.190671 1.11304e-11 Final line search alpha, max atom move = 1 1.11304e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64043 | 0.64043 | 0.64043 | 0.0 | 80.41 Neigh | 0.049836 | 0.049836 | 0.049836 | 0.0 | 6.26 Comm | 0.026444 | 0.026444 | 0.026444 | 0.0 | 3.32 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.13 Other | | 0.07846 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439097 -388.70841 -388.70841 -251.60331 -347.52824 -97.732542 -309.54914 -388.70841 0 1439100 -388.70855 -388.70855 142.24101 205.77332 40.410792 180.53892 -388.70855 0 1439200 -388.71143 -388.71143 21.801905 26.540147 13.217368 25.6482 -388.71143 0 1439300 -388.71146 -388.71146 1.5452445 3.440674 -0.046385337 1.2414449 -388.71146 0 1439400 -388.71146 -388.71146 0.94979699 1.7887393 1.1030942 -0.042442523 -388.71146 0 1439500 -388.71146 -388.71146 0.26899622 0.32085899 -0.057298792 0.54342847 -388.71146 0 1439600 -388.71146 -388.71146 0.042807489 0.040378711 0.048559631 0.039484124 -388.71146 0 1439677 -388.71146 -388.71146 0.0062070421 0.0059160069 0.0057465036 0.0069586158 -388.71146 0 Loop time of 0.503217 on 1 procs for 580 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.708414463 -388.71146368 -388.71146368 Force two-norm initial, final = 0.577536 1.28845e-05 Force max component initial, final = 0.414663 8.30244e-06 Final line search alpha, max atom move = 1 8.30244e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39957 | 0.39957 | 0.39957 | 0.0 | 79.40 Neigh | 0.035425 | 0.035425 | 0.035425 | 0.0 | 7.04 Comm | 0.017037 | 0.017037 | 0.017037 | 0.0 | 3.39 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.12 Other | | 0.05046 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439677 -388.74925 -388.74925 -226.61782 -224.47097 -93.424726 -361.95776 -388.74925 0 1439700 -388.75193 -388.75193 2.3785091 23.347524 -7.1224568 -9.0895398 -388.75193 0 1439800 -388.75244 -388.75244 -13.676301 -15.962718 -9.5410368 -15.525148 -388.75244 0 1439900 -388.75245 -388.75245 0.028818684 1.4164667 0.22463169 -1.5546423 -388.75245 0 1440000 -388.75245 -388.75245 -0.28892368 -0.77961622 0.26328228 -0.35043709 -388.75245 0 1440100 -388.75245 -388.75245 -0.01162547 -0.23364122 0.094607208 0.1041576 -388.75245 0 1440200 -388.75245 -388.75245 -0.0017451229 -0.0017975267 0.0081063817 -0.011544224 -388.75245 0 1440300 -388.75245 -388.75245 -0.00014690421 -0.00023992612 -7.9957967e-05 -0.00012082853 -388.75245 0 1440400 -388.75245 -388.75245 -1.727275e-07 -1.6127454e-07 -2.3395919e-07 -1.2294877e-07 -388.75245 0 1440455 -388.75245 -388.75245 3.1547043e-09 1.9686021e-09 4.288755e-09 3.2067558e-09 -388.75245 0 Loop time of 0.745854 on 1 procs for 778 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 = -388.749254651 -388.752450163 -388.752450163 Force two-norm initial, final = 0.537816 1.96331e-11 Force max component initial, final = 0.431601 5.34134e-12 Final line search alpha, max atom move = 1 5.34134e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61608 | 0.61608 | 0.61608 | 0.0 | 82.60 Neigh | 0.038062 | 0.038062 | 0.038062 | 0.0 | 5.10 Comm | 0.022392 | 0.022392 | 0.022392 | 0.0 | 3.00 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.12 Other | | 0.06827 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440455 -388.80414 -388.80414 -196.694 -124.67723 -77.709562 -387.69521 -388.80414 0 1440500 -388.80723 -388.80723 -13.460083 -16.048986 -15.974074 -8.3571886 -388.80723 0 1440600 -388.8074 -388.8074 5.9949865 8.2254281 7.4880355 2.271496 -388.8074 0 1440700 -388.80742 -388.80742 -0.50563803 0.20002458 -1.5865392 -0.13039953 -388.80742 0 1440800 -388.80742 -388.80742 -0.083806526 -0.23732848 0.078602008 -0.092693111 -388.80742 0 1440900 -388.80742 -388.80742 0.0082881061 0.015751378 0.0066388819 0.0024740587 -388.80742 0 1441000 -388.80742 -388.80742 0.0001614216 0.00054142793 -0.00020379475 0.00014663164 -388.80742 0 1441100 -388.80742 -388.80742 2.411535e-05 0.00021545437 -0.00010140105 -4.1707277e-05 -388.80742 0 1441161 -388.80742 -388.80742 -3.5563633e-06 -3.9200444e-06 -3.8061564e-06 -2.9428891e-06 -388.80742 0 Loop time of 0.690154 on 1 procs for 706 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.804136335 -388.807416418 -388.807416418 Force two-norm initial, final = 0.518294 7.43548e-09 Force max component initial, final = 0.462054 4.67001e-09 Final line search alpha, max atom move = 1 4.67001e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56469 | 0.56469 | 0.56469 | 0.0 | 81.82 Neigh | 0.03271 | 0.03271 | 0.03271 | 0.0 | 4.74 Comm | 0.020606 | 0.020606 | 0.020606 | 0.0 | 2.99 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.12 Other | | 0.0712 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441161 -388.87023 -388.87023 -210.2092 -119.66753 -69.275722 -441.68436 -388.87023 0 1441200 -388.87397 -388.87397 203.42808 193.38134 215.64154 201.26135 -388.87397 0 1441300 -388.87419 -388.87419 1.8243472 7.1220553 -0.66635574 -0.98265784 -388.87419 0 1441400 -388.8742 -388.8742 0.27451814 1.2562981 -0.50688694 0.074143223 -388.8742 0 1441500 -388.8742 -388.8742 0.41812996 0.11690982 0.44360821 0.69387184 -388.8742 0 1441600 -388.87421 -388.87421 -0.00044445266 0.0075573024 0.0033608563 -0.012251517 -388.87421 0 1441700 -388.87421 -388.87421 -0.013873847 0.03046312 -0.070045827 -0.0020388325 -388.87421 0 1441800 -388.87421 -388.87421 -0.098669121 -0.06441261 -0.10655602 -0.12503873 -388.87421 0 1441900 -388.87421 -388.87421 -0.0068685453 -0.0073268405 -0.0080614926 -0.0052173027 -388.87421 0 1442000 -388.87421 -388.87421 -0.00036107283 -0.0019360143 0.00048042038 0.00037237544 -388.87421 0 1442100 -388.87421 -388.87421 -8.7509647e-06 -4.1364515e-05 8.1140753e-05 -6.6029132e-05 -388.87421 0 1442200 -388.87421 -388.87421 2.4693782e-07 2.6832594e-07 2.4924208e-07 2.2324543e-07 -388.87421 0 1442300 -388.87421 -388.87421 -6.0791919e-09 -5.5854076e-09 -7.0063327e-09 -5.6458355e-09 -388.87421 0 1442345 -388.87421 -388.87421 -5.0057751e-09 4.8040514e-09 -1.7847352e-08 -1.9740245e-09 -388.87421 0 Loop time of 1.04633 on 1 procs for 1184 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 = -388.870225111 -388.874206568 -388.874206568 Force two-norm initial, final = 0.581143 2.25581e-11 Force max component initial, final = 0.526174 2.12507e-11 Final line search alpha, max atom move = 1 2.12507e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85866 | 0.85866 | 0.85866 | 0.0 | 82.06 Neigh | 0.040429 | 0.040429 | 0.040429 | 0.0 | 3.86 Comm | 0.031683 | 0.031683 | 0.031683 | 0.0 | 3.03 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.001287 | 0.001287 | 0.001287 | 0.0 | 0.12 Other | | 0.114 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442345 -388.94928 -388.94928 -318.3471 -300.90535 -106.47241 -547.66355 -388.94928 0 1442400 -388.95475 -388.95475 -0.23421382 -25.25169 138.83225 -114.2832 -388.95475 0 1442500 -388.95495 -388.95495 2.1006855 -0.33036573 8.5925539 -1.9601318 -388.95495 0 1442600 -388.95496 -388.95496 -0.14712528 0.72893627 -0.78605191 -0.3842602 -388.95496 0 1442700 -388.95496 -388.95496 -0.051728964 -0.052933926 -0.051032933 -0.051220033 -388.95496 0 1442800 -388.95496 -388.95496 -0.00040327282 0.00041510385 -0.0025992282 0.00097430587 -388.95496 0 1442900 -388.95496 -388.95496 -0.00074639197 -0.00066021431 -0.00083630992 -0.00074265169 -388.95496 0 1443000 -388.95496 -388.95496 -1.1541048e-06 -6.7344002e-06 2.1433219e-06 1.1287639e-06 -388.95496 0 1443100 -388.95496 -388.95496 6.816104e-09 -1.4300702e-08 3.4517805e-08 2.3120916e-10 -388.95496 0 1443200 -388.95496 -388.95496 5.0524755e-09 -1.7112393e-08 2.1797505e-09 3.0090069e-08 -388.95496 0 1443279 -388.95496 -388.95496 -2.3026452e-09 -2.1315992e-09 -1.441094e-09 -3.3352424e-09 -388.95496 0 Loop time of 0.828448 on 1 procs for 934 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.949279358 -388.954959 -388.954959 Force two-norm initial, final = 0.788706 5.29001e-12 Force max component initial, final = 0.652146 3.97108e-12 Final line search alpha, max atom move = 1 3.97108e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6754 | 0.6754 | 0.6754 | 0.0 | 81.53 Neigh | 0.042621 | 0.042621 | 0.042621 | 0.0 | 5.14 Comm | 0.026636 | 0.026636 | 0.026636 | 0.0 | 3.22 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.13 Other | | 0.08252 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443279 -389.04342 -389.04342 -319.04693 -214.7145 -63.951108 -678.47517 -389.04342 0 1443300 -389.04987 -389.04987 -100.97686 -182.56974 -72.067485 -48.293349 -389.04987 0 1443400 -389.05111 -389.05111 -3.8951617 -2.6996625 -5.136422 -3.8494005 -389.05111 0 1443500 -389.05119 -389.05119 0.18636129 0.43452559 0.48047891 -0.35592062 -389.05119 0 1443600 -389.05119 -389.05119 0.66010445 1.0874288 0.3185731 0.57431141 -389.05119 0 1443700 -389.05119 -389.05119 -0.048590298 -0.016485874 -0.073096153 -0.056188866 -389.05119 0 1443794 -389.05119 -389.05119 -0.0096198154 0.01315749 -0.0090996592 -0.032917277 -389.05119 0 Loop time of 0.537899 on 1 procs for 515 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043415422 -389.051192421 -389.051192421 Force two-norm initial, final = 0.884938 5.14684e-05 Force max component initial, final = 0.807453 3.91806e-05 Final line search alpha, max atom move = 1 3.91806e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39902 | 0.39902 | 0.39902 | 0.0 | 74.18 Neigh | 0.062733 | 0.062733 | 0.062733 | 0.0 | 11.66 Comm | 0.016778 | 0.016778 | 0.016778 | 0.0 | 3.12 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.11 Other | | 0.05867 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443794 -389.15242 -389.15242 -294.55357 -103.51917 -20.694087 -759.44745 -389.15242 0 1443800 -389.1572 -389.1572 94.884433 31.160431 -63.929881 317.42275 -389.1572 0 1443900 -389.16007 -389.16007 2.3504572 5.6581398 0.089000551 1.3042312 -389.16007 0 1444000 -389.16012 -389.16012 2.5088416 1.9966307 3.3059556 2.2239385 -389.16012 0 1444100 -389.16012 -389.16012 0.43383896 0.26153402 0.094733423 0.94524945 -389.16012 0 1444200 -389.16013 -389.16013 -0.033253842 0.023834523 0.0055648537 -0.1291609 -389.16013 0 1444300 -389.16013 -389.16013 -0.0071037595 -0.010985109 -0.0029386102 -0.0073875588 -389.16013 0 1444400 -389.16013 -389.16013 -2.5252604e-05 5.3773525e-05 -0.00026732479 0.00013779346 -389.16013 0 1444472 -389.16013 -389.16013 -1.5724918e-05 -1.3972707e-05 -3.5161124e-05 1.9590778e-06 -389.16013 0 Loop time of 0.62134 on 1 procs for 678 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152418244 -389.160125535 -389.160125535 Force two-norm initial, final = 0.948305 5.75369e-08 Force max component initial, final = 0.90319 4.17863e-08 Final line search alpha, max atom move = 1 4.17863e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47574 | 0.47574 | 0.47574 | 0.0 | 76.57 Neigh | 0.064465 | 0.064465 | 0.064465 | 0.0 | 10.38 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 3.44 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.12 Other | | 0.05887 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 138 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444472 -389.26203 -389.26203 -306.13949 -128.11948 -83.138304 -707.1607 -389.26203 0 1444500 -389.26829 -389.26829 20.461939 59.780306 67.564776 -65.959266 -389.26829 0 1444600 -389.26885 -389.26885 -2.7465088 -1.7303532 7.3860606 -13.895234 -389.26885 0 1444700 -389.26886 -389.26886 0.65018287 -1.5694417 1.594599 1.9253912 -389.26886 0 1444800 -389.26887 -389.26887 -0.0043140949 -0.014216757 0.00049749419 0.0007769786 -389.26887 0 1444900 -389.26887 -389.26887 -4.2938392e-05 -0.0039390997 -0.002108635 0.0059189196 -389.26887 0 1445000 -389.26887 -389.26887 7.8186996e-06 9.4687194e-05 4.7010712e-05 -0.00011824181 -389.26887 0 1445099 -389.26887 -389.26887 1.0494953e-09 5.8039635e-08 -1.6806394e-08 -3.8084755e-08 -389.26887 0 Loop time of 0.618913 on 1 procs for 627 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262034845 -389.268865578 -389.268865578 Force two-norm initial, final = 0.901966 5.88373e-10 Force max component initial, final = 0.840551 2.1814e-10 Final line search alpha, max atom move = 1 2.1814e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49494 | 0.49494 | 0.49494 | 0.0 | 79.97 Neigh | 0.03472 | 0.03472 | 0.03472 | 0.0 | 5.61 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 2.94 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.11 Other | | 0.07025 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445099 -389.35865 -389.35865 -257.00261 -131.94279 -87.07903 -551.986 -389.35865 0 1445100 -389.3588 -389.3588 126.23447 201.60629 225.32383 -48.22671 -389.3588 0 1445200 -389.36349 -389.36349 -0.94022309 -1.9363665 -0.3609619 -0.52334086 -389.36349 0 1445300 -389.36351 -389.36351 0.1135828 0.12528603 0.090100544 0.12536182 -389.36351 0 1445400 -389.36351 -389.36351 -0.077950858 -0.17330687 -0.03848079 -0.022064911 -389.36351 0 1445500 -389.36351 -389.36351 -5.1896045e-05 5.5381057e-05 0.0002655464 -0.00047661559 -389.36351 0 1445600 -389.36351 -389.36351 -1.0460727e-05 -1.9692971e-05 -3.1978225e-05 2.0289016e-05 -389.36351 0 1445700 -389.36351 -389.36351 2.8369517e-08 2.9476856e-08 1.3078626e-07 -7.5154569e-08 -389.36351 0 1445800 -389.36351 -389.36351 -7.3014092e-11 -4.0256418e-08 2.8679339e-08 1.1358036e-08 -389.36351 0 1445895 -389.36351 -389.36351 -2.0569487e-08 -1.6867906e-08 -1.8382901e-08 -2.6457654e-08 -389.36351 0 Loop time of 0.784295 on 1 procs for 796 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358649808 -389.363506365 -389.363506365 Force two-norm initial, final = 0.724088 4.38452e-11 Force max component initial, final = 0.655821 3.14388e-11 Final line search alpha, max atom move = 1 3.14388e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61823 | 0.61823 | 0.61823 | 0.0 | 78.83 Neigh | 0.063116 | 0.063116 | 0.063116 | 0.0 | 8.05 Comm | 0.026204 | 0.026204 | 0.026204 | 0.0 | 3.34 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.11 Other | | 0.07567 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 85 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445895 -389.43197 -389.43197 -170.91134 -81.274366 -58.46488 -372.99478 -389.43197 0 1445900 -389.43401 -389.43401 -59.371008 -180.09914 -210.19472 212.18084 -389.43401 0 1446000 -389.43477 -389.43477 -2.0114995 6.6383019 -6.1332133 -6.5395869 -389.43477 0 1446100 -389.43478 -389.43478 -0.31007889 1.0308524 -0.57452508 -1.386564 -389.43478 0 1446200 -389.43478 -389.43478 -0.012546059 -0.002960609 -0.011422848 -0.023254719 -389.43478 0 1446300 -389.43478 -389.43478 -0.0065012852 -0.0068908289 -0.0058954355 -0.0067175912 -389.43478 0 1446400 -389.43478 -389.43478 1.7092081e-05 4.2213712e-06 2.8052961e-05 1.9001911e-05 -389.43478 0 1446500 -389.43478 -389.43478 -6.7683381e-08 -3.7849524e-07 1.6019565e-07 1.5249449e-08 -389.43478 0 1446600 -389.43478 -389.43478 9.2420398e-09 -8.2582058e-09 1.5477549e-08 2.0506776e-08 -389.43478 0 1446700 -389.43478 -389.43478 5.4489068e-10 -5.5629381e-10 -2.0214734e-10 2.3931132e-09 -389.43478 0 1446707 -389.43478 -389.43478 -1.182966e-09 -1.4958506e-09 -2.5680987e-09 5.1505147e-10 -389.43478 0 Loop time of 0.793907 on 1 procs for 812 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 = -389.431965582 -389.434779795 -389.434779795 Force two-norm initial, final = 0.495349 4.36469e-12 Force max component initial, final = 0.443006 3.04933e-12 Final line search alpha, max atom move = 1 3.04933e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6329 | 0.6329 | 0.6329 | 0.0 | 79.72 Neigh | 0.035743 | 0.035743 | 0.035743 | 0.0 | 4.50 Comm | 0.023562 | 0.023562 | 0.023562 | 0.0 | 2.97 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.12 Other | | 0.1006 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446707 -389.47577 -389.47577 -70.661653 36.539375 -93.03659 -155.48774 -389.47577 0 1446800 -389.4767 -389.4767 -0.83436217 -4.4472605 -0.43144342 2.3756174 -389.4767 0 1446900 -389.47671 -389.47671 1.4041376 -0.54183804 2.0488092 2.7054418 -389.47671 0 1447000 -389.47671 -389.47671 0.085815018 -0.076417688 0.075620016 0.25824273 -389.47671 0 1447100 -389.47671 -389.47671 0.040464444 0.027117646 0.066360263 0.027915424 -389.47671 0 1447200 -389.47671 -389.47671 -0.00070664741 -0.0012723598 0.00097754899 -0.0018251314 -389.47671 0 1447300 -389.47671 -389.47671 -3.9483073e-07 -3.0409632e-06 -7.2395371e-08 1.9288664e-06 -389.47671 0 1447369 -389.47671 -389.47671 7.1891453e-07 6.2356294e-07 1.1497034e-06 3.8347724e-07 -389.47671 0 Loop time of 0.563746 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475771369 -389.476714285 -389.476714285 Force two-norm initial, final = 0.246291 1.64636e-09 Force max component initial, final = 0.184627 1.36516e-09 Final line search alpha, max atom move = 1 1.36516e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4771 | 0.4771 | 0.4771 | 0.0 | 84.63 Neigh | 0.0079012 | 0.0079012 | 0.0079012 | 0.0 | 1.40 Comm | 0.017718 | 0.017718 | 0.017718 | 0.0 | 3.14 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.13 Other | | 0.06019 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447369 -389.48684 -389.48684 -62.890535 4.2153293 -114.72153 -78.165408 -389.48684 0 1447400 -389.48688 -389.48688 1.3290952 -7.7604093 7.6829805 4.0647145 -389.48688 0 1447500 -389.48689 -389.48689 0.59026175 0.79519841 0.23396481 0.74162204 -389.48689 0 1447600 -389.48689 -389.48689 0.52704858 0.5044232 0.56171539 0.51500715 -389.48689 0 1447700 -389.48689 -389.48689 0.75189886 0.46508262 1.2716551 0.51895886 -389.48689 0 1447800 -389.48689 -389.48689 0.12882629 0.23293311 0.24778865 -0.09424289 -389.48689 0 1447900 -389.48689 -389.48689 -0.027808823 -0.022801807 0.064117617 -0.12474228 -389.48689 0 1448000 -389.48689 -389.48689 -0.038942824 -0.073508125 -0.029915211 -0.013405135 -389.48689 0 1448100 -389.48689 -389.48689 0.00035140914 0.0015781292 -0.00058936809 6.5466343e-05 -389.48689 0 1448200 -389.48689 -389.48689 0.0001016823 9.3454732e-05 0.00012624833 8.5343844e-05 -389.48689 0 1448300 -389.48689 -389.48689 7.1209286e-06 2.9548649e-05 -7.4074806e-07 -7.4451153e-06 -389.48689 0 1448400 -389.48689 -389.48689 1.0137899e-08 6.4613006e-08 -1.4097988e-07 1.0678057e-07 -389.48689 0 1448417 -389.48689 -389.48689 -3.1832354e-09 3.3660242e-08 -3.5571585e-09 -3.965279e-08 -389.48689 0 Loop time of 1.48646 on 1 procs for 1048 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486837139 -389.486887532 -389.486887532 Force two-norm initial, final = 0.165643 9.07489e-11 Force max component initial, final = 0.136203 4.70761e-11 Final line search alpha, max atom move = 1 4.70761e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2015 | 1.2015 | 1.2015 | 0.0 | 80.83 Neigh | 0.0023537 | 0.0023537 | 0.0023537 | 0.0 | 0.16 Comm | 0.045272 | 0.045272 | 0.045272 | 0.0 | 3.05 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.07 Other | | 0.2361 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1448417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448417 -389.46418 -389.46418 20.644063 78.86853 -65.661815 48.725473 -389.46418 0 1448500 -389.46474 -389.46474 -0.25974553 -0.26673456 -0.223102 -0.28940003 -389.46474 0 1448600 -389.46474 -389.46474 -0.12646238 -0.40156401 -0.32431619 0.34649305 -389.46474 0 1448700 -389.46474 -389.46474 -0.11367487 -0.25583553 -0.11656438 0.03137531 -389.46474 0 1448800 -389.46474 -389.46474 -0.018534773 -0.068186502 0.089615988 -0.077033807 -389.46474 0 1448900 -389.46474 -389.46474 -0.00033879449 -0.0013873119 -0.00066860831 0.0010395367 -389.46474 0 1449000 -389.46474 -389.46474 -0.00022097385 -0.0010853438 -0.00039045479 0.000812877 -389.46474 0 1449100 -389.46474 -389.46474 -0.00010462536 -0.00013353106 -0.00010603871 -7.4306301e-05 -389.46474 0 1449153 -389.46474 -389.46474 6.3685285e-06 2.794692e-06 2.5837934e-06 1.37271e-05 -389.46474 0 Loop time of 1.05764 on 1 procs for 736 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46418167 -389.464741353 -389.464741353 Force two-norm initial, final = 0.167774 1.6945e-08 Force max component initial, final = 0.0936286 1.62961e-08 Final line search alpha, max atom move = 1 1.62961e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93069 | 0.93069 | 0.93069 | 0.0 | 88.00 Neigh | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.18 Comm | 0.028469 | 0.028469 | 0.028469 | 0.0 | 2.69 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.07 Other | | 0.0957 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 1449153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449153 -389.41358 -389.41358 109.2951 66.060935 9.9222661 251.90209 -389.41358 0 1449200 -389.41521 -389.41521 10.73732 24.778364 5.4783312 1.9552649 -389.41521 0 1449300 -389.41522 -389.41522 -0.73508317 -0.41190641 -0.79091694 -1.0024262 -389.41522 0 1449400 -389.41522 -389.41522 -0.31958339 -0.49585128 -0.20857056 -0.25432833 -389.41522 0 1449500 -389.41522 -389.41522 -0.47413888 -0.44831078 -0.293124 -0.68098187 -389.41522 0 1449600 -389.41522 -389.41522 -0.0017947754 -0.0024000725 0.0043501644 -0.007334418 -389.41522 0 1449644 -389.41522 -389.41522 -5.013428e-05 0.00018369871 -0.00038360808 4.950653e-05 -389.41522 0 Loop time of 0.523444 on 1 procs for 491 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 = -389.413578214 -389.415222332 -389.415222332 Force two-norm initial, final = 0.348816 2.2797e-06 Force max component initial, final = 0.299054 4.84273e-07 Final line search alpha, max atom move = 1 4.84273e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38862 | 0.38862 | 0.38862 | 0.0 | 74.24 Neigh | 0.042443 | 0.042443 | 0.042443 | 0.0 | 8.11 Comm | 0.060671 | 0.060671 | 0.060671 | 0.0 | 11.59 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.08 Other | | 0.0312 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449644 -389.34304 -389.34304 165.95268 36.767999 63.549821 397.54023 -389.34304 0 1449700 -389.34567 -389.34567 -8.6194291 -2.7120915 -21.999629 -1.1465666 -389.34567 0 1449800 -389.34575 -389.34575 2.5058359 2.3803562 2.2622614 2.87489 -389.34575 0 1449900 -389.34575 -389.34575 -0.24004178 -0.39625599 -0.15572761 -0.16814175 -389.34575 0 1449973 -389.34575 -389.34575 0.0023982223 0.00052145466 0.0015436617 0.0051295507 -389.34575 0 Loop time of 0.258745 on 1 procs for 329 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343040469 -389.345749207 -389.345749207 Force two-norm initial, final = 0.519984 8.23277e-06 Force max component initial, final = 0.472026 6.0901e-06 Final line search alpha, max atom move = 1 6.0901e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19326 | 0.19326 | 0.19326 | 0.0 | 74.69 Neigh | 0.032722 | 0.032722 | 0.032722 | 0.0 | 12.65 Comm | 0.0094497 | 0.0094497 | 0.0094497 | 0.0 | 3.65 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.12 Other | | 0.02296 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449973 -389.2615 -389.2615 209.92572 32.444362 97.823679 499.50912 -389.2615 0 1450000 -389.26487 -389.26487 -20.179625 -21.465548 -36.322338 -2.7509892 -389.26487 0 1450100 -389.26509 -389.26509 -1.0634804 -3.9330806 6.1480652 -5.4054258 -389.26509 0 1450200 -389.2651 -389.2651 -0.75619999 -0.8363185 -1.7058121 0.2735306 -389.2651 0 1450300 -389.2651 -389.2651 -0.29607962 0.10149977 -0.67264671 -0.3170919 -389.2651 0 1450400 -389.2651 -389.2651 0.009309154 -0.012082258 -0.080339163 0.12034888 -389.2651 0 1450500 -389.2651 -389.2651 -0.034693329 -0.10766901 0.028179759 -0.02459074 -389.2651 0 1450600 -389.2651 -389.2651 -0.047558518 -0.035245471 -0.062726643 -0.044703441 -389.2651 0 1450700 -389.2651 -389.2651 -0.14184872 -0.13308079 -0.15806406 -0.1344013 -389.2651 0 1450800 -389.2651 -389.2651 -0.00020987396 -0.00021656637 -0.00017164854 -0.00024140697 -389.2651 0 1450900 -389.2651 -389.2651 -2.2626622e-05 1.2667514e-05 -8.4853988e-05 4.306609e-06 -389.2651 0 1451000 -389.2651 -389.2651 1.5221998e-06 1.8111278e-06 1.1371812e-06 1.6182904e-06 -389.2651 0 1451100 -389.2651 -389.2651 6.8754975e-08 6.3023321e-08 7.1958502e-08 7.12831e-08 -389.2651 0 1451151 -389.2651 -389.2651 4.2664438e-09 5.1654649e-09 5.0854984e-09 2.5483681e-09 -389.2651 0 Loop time of 0.819961 on 1 procs for 1178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.261498483 -389.265102875 -389.265102875 Force two-norm initial, final = 0.645426 1.14426e-11 Force max component initial, final = 0.593237 6.13728e-12 Final line search alpha, max atom move = 1 6.13728e-12 Iterations, force evaluations = 1178 2355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68139 | 0.68139 | 0.68139 | 0.0 | 83.10 Neigh | 0.030901 | 0.030901 | 0.030901 | 0.0 | 3.77 Comm | 0.026708 | 0.026708 | 0.026708 | 0.0 | 3.26 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.03 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.13 Other | | 0.07969 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451151 -389.17903 -389.17903 222.54367 36.955046 107.03101 523.64496 -389.17903 0 1451200 -389.18253 -389.18253 1.0259709 30.774117 -24.795725 -2.9004785 -389.18253 0 1451300 -389.18272 -389.18272 -1.1747109 0.09158207 0.31042707 -3.9261418 -389.18272 0 1451400 -389.18272 -389.18272 -0.22820798 -0.59657278 0.13038699 -0.21843816 -389.18272 0 1451500 -389.18272 -389.18272 -0.521738 -0.82107301 0.091274189 -0.83541518 -389.18272 0 1451600 -389.18273 -389.18273 -0.043987051 0.22707774 -0.20662388 -0.15241501 -389.18273 0 1451700 -389.18273 -389.18273 -0.00050282349 -0.0050917338 0.012684225 -0.0091009617 -389.18273 0 1451800 -389.18273 -389.18273 -0.00044574934 -0.00045356581 -9.5690974e-05 -0.00078799123 -389.18273 0 1451887 -389.18273 -389.18273 3.3380958e-06 3.7764449e-06 3.8286825e-06 2.40916e-06 -389.18273 0 Loop time of 0.509065 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.17903343 -389.182725128 -389.182725128 Force two-norm initial, final = 0.673391 9.12229e-09 Force max component initial, final = 0.622091 4.55008e-09 Final line search alpha, max atom move = 1 4.55008e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41819 | 0.41819 | 0.41819 | 0.0 | 82.15 Neigh | 0.025365 | 0.025365 | 0.025365 | 0.0 | 4.98 Comm | 0.016701 | 0.016701 | 0.016701 | 0.0 | 3.28 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.13 Other | | 0.04803 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 76 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451887 -389.24671 -389.24671 -137.11098 -13.418393 -59.071611 -338.84294 -389.24671 0 1451900 -389.24821 -389.24821 25.083983 27.925548 33.583113 13.743288 -389.24821 0 1452000 -389.24851 -389.24851 1.5238321 3.0819378 -0.4990662 1.9886247 -389.24851 0 1452100 -389.24851 -389.24851 -0.017062356 -0.070339135 0.013744398 0.0054076693 -389.24851 0 1452200 -389.24851 -389.24851 -0.026552537 -0.023529233 -0.027887682 -0.028240694 -389.24851 0 1452300 -389.24851 -389.24851 -0.028447484 -0.025471573 -0.03242356 -0.02744732 -389.24851 0 1452400 -389.24851 -389.24851 -0.00028375339 -0.00025073402 -0.00036361961 -0.00023690653 -389.24851 0 1452500 -389.24851 -389.24851 -3.1248508e-05 -6.7647237e-06 -5.0414052e-05 -3.6566747e-05 -389.24851 0 1452600 -389.24851 -389.24851 5.306103e-09 1.7785761e-08 -3.4603684e-09 1.592916e-09 -389.24851 0 1452637 -389.24851 -389.24851 -4.2063254e-07 -1.0519058e-06 -4.79413e-07 2.6942115e-07 -389.24851 0 Loop time of 0.521227 on 1 procs for 750 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.246709567 -389.24850959 -389.24850959 Force two-norm initial, final = 0.433297 1.41266e-09 Force max component initial, final = 0.402683 1.24972e-09 Final line search alpha, max atom move = 1 1.24972e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43801 | 0.43801 | 0.43801 | 0.0 | 84.03 Neigh | 0.014581 | 0.014581 | 0.014581 | 0.0 | 2.80 Comm | 0.016249 | 0.016249 | 0.016249 | 0.0 | 3.12 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.13 Other | | 0.05153 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452637 -389.17405 -389.17405 177.60832 16.871679 85.109666 430.84361 -389.17405 0 1452700 -389.17648 -389.17648 0.98429803 0.19552124 -1.7976528 4.5550256 -389.17648 0 1452800 -389.17652 -389.17652 0.43269206 -0.24629026 0.40499634 1.1393701 -389.17652 0 1452900 -389.17652 -389.17652 0.66967544 1.3871491 -0.29366472 0.91554196 -389.17652 0 1453000 -389.17652 -389.17652 -0.0018703397 0.0087285154 0.0056692009 -0.020008736 -389.17652 0 1453100 -389.17652 -389.17652 -1.1298134e-06 1.7355409e-06 -3.5010109e-06 -1.6239702e-06 -389.17652 0 1453200 -389.17652 -389.17652 5.3751819e-08 1.4600695e-07 -7.970694e-08 9.4955448e-08 -389.17652 0 1453300 -389.17652 -389.17652 1.7893903e-09 2.5124381e-09 2.1467348e-09 7.0899816e-10 -389.17652 0 1453371 -389.17652 -389.17652 2.1912589e-09 4.1391876e-09 1.9594093e-09 4.7517993e-10 -389.17652 0 Loop time of 0.52183 on 1 procs for 734 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 = -389.174045071 -389.176519644 -389.176519644 Force two-norm initial, final = 0.551545 7.10977e-12 Force max component initial, final = 0.511896 4.91945e-12 Final line search alpha, max atom move = 1 4.91945e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43007 | 0.43007 | 0.43007 | 0.0 | 82.42 Neigh | 0.024716 | 0.024716 | 0.024716 | 0.0 | 4.74 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 3.23 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.12 Other | | 0.04941 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 82 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453371 -389.11258 -389.11258 165.60709 50.962986 66.273214 379.58506 -389.11258 0 1453400 -389.11432 -389.11432 41.832183 102.0975 50.633794 -27.234742 -389.11432 0 1453500 -389.11448 -389.11448 -3.9049094 4.6333739 -13.533721 -2.8143813 -389.11448 0 1453600 -389.11448 -389.11448 -0.36436445 -0.44889238 -0.067521804 -0.57667916 -389.11448 0 1453700 -389.11448 -389.11448 -0.23866209 -0.48119931 -0.29885388 0.064066939 -389.11448 0 1453800 -389.11448 -389.11448 -0.2895552 -0.28924829 -0.075704561 -0.50371276 -389.11448 0 1453900 -389.11448 -389.11448 -0.035448628 -0.047223658 -0.024000473 -0.035121754 -389.11448 0 1454000 -389.11448 -389.11448 -0.039581429 -0.020140012 0.0037537148 -0.10235799 -389.11448 0 1454100 -389.11448 -389.11448 -0.0020801983 -0.009259388 -0.014288485 0.017307278 -389.11448 0 1454200 -389.11448 -389.11448 -0.00018663205 -9.8607213e-05 0.0010268515 -0.0014881404 -389.11448 0 1454268 -389.11448 -389.11448 -1.2646094e-06 -7.1058548e-07 -6.9848238e-08 -3.0133945e-06 -389.11448 0 Loop time of 0.634233 on 1 procs for 897 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 = -389.112578445 -389.114483573 -389.114483573 Force two-norm initial, final = 0.486014 2.13964e-08 Force max component initial, final = 0.451119 6.04676e-09 Final line search alpha, max atom move = 1 6.04676e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52629 | 0.52629 | 0.52629 | 0.0 | 82.98 Neigh | 0.025931 | 0.025931 | 0.025931 | 0.0 | 4.09 Comm | 0.020285 | 0.020285 | 0.020285 | 0.0 | 3.20 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.13 Other | | 0.06074 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454268 -389.06508 -389.06508 106.90685 -14.33772 29.558226 305.50006 -389.06508 0 1454300 -389.06616 -389.06616 8.2244576 -20.153278 18.414621 26.41203 -389.06616 0 1454400 -389.06624 -389.06624 -0.029783634 0.30306859 -0.23382861 -0.15859088 -389.06624 0 1454500 -389.06624 -389.06624 0.20002073 0.13084297 0.67396343 -0.20474421 -389.06624 0 1454600 -389.06624 -389.06624 0.048892012 0.27216682 -0.31194826 0.18645747 -389.06624 0 1454700 -389.06624 -389.06624 -0.47994613 -0.91214802 -0.53446862 0.0067782472 -389.06624 0 1454800 -389.06624 -389.06624 -0.17702888 -0.12068182 -0.21110734 -0.19929748 -389.06624 0 1454900 -389.06624 -389.06624 -0.19819828 -0.37055928 -0.24000441 0.015968848 -389.06624 0 1455000 -389.06624 -389.06624 -0.083374096 -0.091835093 -0.073631437 -0.084655757 -389.06624 0 1455100 -389.06624 -389.06624 -0.0029939046 0.0064592163 -0.006863652 -0.0085772781 -389.06624 0 1455200 -389.06624 -389.06624 -0.00026418482 -0.00085470004 0.00044817393 -0.00038602836 -389.06624 0 1455300 -389.06624 -389.06624 -0.00064049599 -0.00087772981 -0.00046990502 -0.00057385314 -389.06624 0 1455400 -389.06624 -389.06624 1.5239032e-06 -2.1527096e-05 -1.9344897e-05 4.5443703e-05 -389.06624 0 1455500 -389.06624 -389.06624 3.3567823e-08 7.5397745e-08 1.5201717e-08 1.0104007e-08 -389.06624 0 1455581 -389.06624 -389.06624 1.9656392e-08 2.6302782e-08 1.892974e-08 1.3736653e-08 -389.06624 0 Loop time of 0.903798 on 1 procs for 1313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065084718 -389.066237194 -389.066237194 Force two-norm initial, final = 0.382383 4.21958e-11 Force max component initial, final = 0.363172 3.12754e-11 Final line search alpha, max atom move = 1 3.12754e-11 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76604 | 0.76604 | 0.76604 | 0.0 | 84.76 Neigh | 0.019742 | 0.019742 | 0.019742 | 0.0 | 2.18 Comm | 0.028354 | 0.028354 | 0.028354 | 0.0 | 3.14 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.03 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.14 Other | | 0.08817 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455581 -389.02831 -389.02831 80.629121 -14.544304 2.919076 253.51259 -389.02831 0 1455600 -389.02891 -389.02891 -21.74165 -22.019504 -21.807323 -21.398123 -389.02891 0 1455700 -389.02905 -389.02905 -0.28799877 -0.5321121 -0.067193178 -0.26469103 -389.02905 0 1455800 -389.02905 -389.02905 -0.039194323 0.24701934 -0.3318185 -0.032783802 -389.02905 0 1455900 -389.02905 -389.02905 -0.028449471 -0.040225003 0.11456188 -0.15968529 -389.02905 0 1456000 -389.02905 -389.02905 0.33663301 0.26418316 0.33532318 0.4103927 -389.02905 0 1456100 -389.02905 -389.02905 -0.0064479681 -0.0063815945 -0.0065280734 -0.0064342365 -389.02905 0 1456127 -389.02905 -389.02905 0.0013947137 0.0010546414 0.00087919987 0.0022502999 -389.02905 0 Loop time of 0.389577 on 1 procs for 546 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028309128 -389.029054537 -389.029054537 Force two-norm initial, final = 0.314033 6.00507e-06 Force max component initial, final = 0.301427 2.67528e-06 Final line search alpha, max atom move = 1 2.67528e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31632 | 0.31632 | 0.31632 | 0.0 | 81.20 Neigh | 0.023522 | 0.023522 | 0.023522 | 0.0 | 6.04 Comm | 0.012701 | 0.012701 | 0.012701 | 0.0 | 3.26 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.12 Other | | 0.03643 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 66 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456127 -389.00431 -389.00431 145.59622 157.27976 15.828618 263.68029 -389.00431 0 1456200 -389.00503 -389.00503 -2.6060424 -1.2140754 -3.4713286 -3.1327231 -389.00503 0 1456300 -389.00505 -389.00505 -0.092446225 -0.21041718 -0.10639935 0.039477853 -389.00505 0 1456400 -389.00505 -389.00505 -0.066213659 0.1640919 -0.35453783 -0.0081950544 -389.00505 0 1456500 -389.00505 -389.00505 -0.15457616 -0.16744279 -0.17490008 -0.12138561 -389.00505 0 1456600 -389.00505 -389.00505 -0.00031101424 -0.00028543004 -0.00029930773 -0.00034830496 -389.00505 0 1456700 -389.00505 -389.00505 -1.5815958e-06 -1.4576144e-05 -3.4457736e-05 4.4289093e-05 -389.00505 0 1456800 -389.00505 -389.00505 -1.4725275e-06 1.048852e-06 -1.9262416e-06 -3.5401928e-06 -389.00505 0 1456896 -389.00505 -389.00505 -6.9692706e-09 -7.246099e-09 -7.8532679e-09 -5.8084448e-09 -389.00505 0 Loop time of 0.534192 on 1 procs for 769 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004310392 -389.005049048 -389.005049048 Force two-norm initial, final = 0.373556 2.09607e-11 Force max component initial, final = 0.313565 9.34283e-12 Final line search alpha, max atom move = 1 9.34283e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44165 | 0.44165 | 0.44165 | 0.0 | 82.68 Neigh | 0.022912 | 0.022912 | 0.022912 | 0.0 | 4.29 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 3.27 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.13 Other | | 0.05133 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456896 -388.99567 -388.99567 110.9122 113.01247 14.077581 205.64656 -388.99567 0 1456900 -388.99572 -388.99572 -37.345482 -53.278159 -113.44072 54.682434 -388.99572 0 1457000 -388.99601 -388.99601 0.72462679 1.8815995 1.1275586 -0.8352777 -388.99601 0 1457100 -388.99602 -388.99602 -0.31701412 -0.22578675 -0.20243077 -0.52282483 -388.99602 0 1457200 -388.99602 -388.99602 -0.23323349 -0.19667369 -0.29490476 -0.20812203 -388.99602 0 1457300 -388.99602 -388.99602 -0.12254777 -0.22459833 0.11423357 -0.25727854 -388.99602 0 1457400 -388.99602 -388.99602 -0.15621109 -0.10712305 -0.233623 -0.12788722 -388.99602 0 1457500 -388.99602 -388.99602 -0.052961477 -0.095277465 -0.023070674 -0.040536293 -388.99602 0 1457600 -388.99602 -388.99602 0.0032442498 0.10781245 -0.011401825 -0.086677872 -388.99602 0 1457700 -388.99602 -388.99602 0.0036752016 0.0036238827 0.007790967 -0.00038924486 -388.99602 0 1457800 -388.99602 -388.99602 9.5734853e-05 0.00031435349 5.711387e-05 -8.4262804e-05 -388.99602 0 1457900 -388.99602 -388.99602 3.3711911e-07 1.7706786e-06 2.1521964e-06 -2.9115177e-06 -388.99602 0 1458000 -388.99602 -388.99602 1.8034984e-07 1.6361118e-07 1.4208109e-07 2.3535726e-07 -388.99602 0 1458081 -388.99602 -388.99602 7.5929112e-09 1.9567949e-09 6.8474289e-09 1.397451e-08 -388.99602 0 Loop time of 0.832431 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995669425 -388.996020454 -388.996020454 Force two-norm initial, final = 0.282706 2.11486e-11 Force max component initial, final = 0.244613 1.6622e-11 Final line search alpha, max atom move = 1 1.6622e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69875 | 0.69875 | 0.69875 | 0.0 | 83.94 Neigh | 0.025613 | 0.025613 | 0.025613 | 0.0 | 3.08 Comm | 0.026477 | 0.026477 | 0.026477 | 0.0 | 3.18 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.12 Other | | 0.08032 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458081 -388.99792 -388.99792 2.2570531 -81.26539 0.53176012 87.504789 -388.99792 0 1458100 -388.99797 -388.99797 2.3070651 6.3126437 -1.7765276 2.3850791 -388.99797 0 1458200 -388.99799 -388.99799 0.030188284 -0.030535313 0.054173989 0.066926177 -388.99799 0 1458300 -388.99799 -388.99799 -0.0028297565 -0.0063015005 -0.056051137 0.053863368 -388.99799 0 1458400 -388.99799 -388.99799 -0.0010661125 -0.00057830105 -0.0020079659 -0.00061207039 -388.99799 0 1458500 -388.99799 -388.99799 -5.0685111e-07 4.8998006e-06 -8.9687769e-06 2.548423e-06 -388.99799 0 1458600 -388.99799 -388.99799 -1.54322e-08 -1.9841544e-08 -2.8776984e-08 2.3219281e-09 -388.99799 0 1458700 -388.99799 -388.99799 -4.4076451e-11 -1.1908924e-10 -8.0898328e-10 7.9584316e-10 -388.99799 0 1458722 -388.99799 -388.99799 1.3878561e-09 3.1414503e-09 9.985789e-10 2.3539064e-11 -388.99799 0 Loop time of 0.437237 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997918468 -388.99798639 -388.99798639 Force two-norm initial, final = 0.143753 5.87377e-12 Force max component initial, final = 0.104106 3.73797e-12 Final line search alpha, max atom move = 1 3.73797e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37543 | 0.37543 | 0.37543 | 0.0 | 85.86 Neigh | 0.0047541 | 0.0047541 | 0.0047541 | 0.0 | 1.09 Comm | 0.013485 | 0.013485 | 0.013485 | 0.0 | 3.08 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.13 Other | | 0.04289 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458722 -389.01425 -389.01425 -29.48163 -135.2344 6.3788984 40.410608 -389.01425 0 1458800 -389.01443 -389.01443 0.40413273 -0.60310388 0.39778896 1.4177131 -389.01443 0 1458900 -389.01443 -389.01443 0.0029476124 -0.012633185 0.0025875643 0.018888457 -389.01443 0 1459000 -389.01443 -389.01443 0.003352349 0.015026182 -0.0016320026 -0.0033371328 -389.01443 0 1459100 -389.01443 -389.01443 6.4970933e-06 1.9238563e-05 -7.5196025e-06 7.7723196e-06 -389.01443 0 1459200 -389.01443 -389.01443 2.4216895e-07 3.3182292e-07 2.4815287e-07 1.4653107e-07 -389.01443 0 1459264 -389.01443 -389.01443 -9.3476525e-10 -5.4968231e-09 -4.0836692e-09 6.7761965e-09 -389.01443 0 Loop time of 0.364133 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014248358 -389.014425958 -389.014425958 Force two-norm initial, final = 0.175977 1.42364e-11 Force max component initial, final = 0.160894 8.06074e-12 Final line search alpha, max atom move = 1 8.06074e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31185 | 0.31185 | 0.31185 | 0.0 | 85.64 Neigh | 0.0060258 | 0.0060258 | 0.0060258 | 0.0 | 1.65 Comm | 0.01113 | 0.01113 | 0.01113 | 0.0 | 3.06 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.12 Other | | 0.03461 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459264 -389.04288 -389.04288 -56.342079 1.1695573 -10.025549 -160.17024 -389.04288 0 1459300 -389.04328 -389.04328 9.8446107 -10.113777 19.832649 19.81496 -389.04328 0 1459400 -389.0433 -389.0433 -0.13893387 -0.37776222 -0.16014126 0.12110188 -389.0433 0 1459500 -389.0433 -389.0433 -0.55891932 -0.0075309445 -0.65593652 -1.0132905 -389.0433 0 1459600 -389.0433 -389.0433 -0.14295985 -0.38378827 0.12643161 -0.17152289 -389.0433 0 1459700 -389.0433 -389.0433 0.024084851 -0.0038641715 0.041819464 0.034299259 -389.0433 0 1459800 -389.0433 -389.0433 0.040940606 0.085096435 -0.053004635 0.090730019 -389.0433 0 1459900 -389.0433 -389.0433 0.0062637658 0.031664434 -0.0073720793 -0.0055010573 -389.0433 0 1460000 -389.0433 -389.0433 0.0032490431 0.0030391742 -0.0017414908 0.0084494459 -389.0433 0 1460100 -389.0433 -389.0433 4.0933403e-05 -0.00013244215 0.00024887372 6.3686354e-06 -389.0433 0 1460200 -389.0433 -389.0433 1.4896697e-06 2.1447864e-06 1.8930137e-06 4.3120902e-07 -389.0433 0 1460300 -389.0433 -389.0433 -4.3640126e-09 4.4859706e-08 -1.474555e-08 -4.3206194e-08 -389.0433 0 1460400 -389.0433 -389.0433 -5.270481e-09 -1.8174291e-09 -4.6781981e-09 -9.3158157e-09 -389.0433 0 1460500 -389.0433 -389.0433 1.8759293e-08 2.9275311e-08 -1.1072992e-09 2.8109868e-08 -389.0433 0 1460509 -389.0433 -389.0433 -2.4393651e-08 -3.1678463e-08 -1.233853e-08 -2.9163958e-08 -389.0433 0 Loop time of 0.868737 on 1 procs for 1245 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 = -389.042877339 -389.043295308 -389.043295308 Force two-norm initial, final = 0.203268 5.34413e-11 Force max component initial, final = 0.190553 3.7684e-11 Final line search alpha, max atom move = 1 3.7684e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74062 | 0.74062 | 0.74062 | 0.0 | 85.25 Neigh | 0.015621 | 0.015621 | 0.015621 | 0.0 | 1.80 Comm | 0.026547 | 0.026547 | 0.026547 | 0.0 | 3.06 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.13 Other | | 0.0846 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460509 -389.08066 -389.08066 -73.188251 19.470311 -30.132726 -208.90234 -389.08066 0 1460600 -389.08136 -389.08136 -5.0362007 -6.6912439 -1.2600611 -7.157297 -389.08136 0 1460700 -389.08136 -389.08136 0.10040308 0.06108083 0.1800658 0.060062613 -389.08136 0 1460800 -389.08136 -389.08136 0.13583355 0.16206143 0.085132606 0.16030661 -389.08136 0 1460900 -389.08136 -389.08136 -0.012027357 -0.093160426 0.023935703 0.033142653 -389.08136 0 1461000 -389.08136 -389.08136 -0.00024017149 0.0030020224 -0.00066492313 -0.0030576137 -389.08136 0 1461100 -389.08136 -389.08136 1.2382476e-06 2.1520337e-05 -1.8668094e-05 8.6249985e-07 -389.08136 0 1461200 -389.08136 -389.08136 -3.6229661e-06 -5.4207382e-06 -3.7842028e-06 -1.6639572e-06 -389.08136 0 1461300 -389.08136 -389.08136 -3.6138767e-07 -3.6760254e-07 -4.4888872e-07 -2.6767176e-07 -389.08136 0 1461342 -389.08136 -389.08136 6.599429e-08 1.7461142e-07 2.483659e-08 -1.4651405e-09 -389.08136 0 Loop time of 0.61184 on 1 procs for 833 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 = -389.080658652 -389.081364473 -389.081364473 Force two-norm initial, final = 0.267472 2.10665e-10 Force max component initial, final = 0.248507 2.07683e-10 Final line search alpha, max atom move = 1 2.07683e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52245 | 0.52245 | 0.52245 | 0.0 | 85.39 Neigh | 0.0090013 | 0.0090013 | 0.0090013 | 0.0 | 1.47 Comm | 0.01856 | 0.01856 | 0.01856 | 0.0 | 3.03 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.13 Other | | 0.06087 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461342 -389.12952 -389.12952 -156.7439 -107.88337 -69.341424 -293.0069 -389.12952 0 1461400 -389.13089 -389.13089 3.3838595 1.5730692 5.6101349 2.9683743 -389.13089 0 1461500 -389.13093 -389.13093 5.3961115 8.8798355 2.485935 4.8225638 -389.13093 0 1461600 -389.13093 -389.13093 -0.053990932 -0.062914485 -0.054739491 -0.04431882 -389.13093 0 1461700 -389.13093 -389.13093 -0.0010558118 0.0024011112 -0.0031470023 -0.0024215444 -389.13093 0 1461724 -389.13093 -389.13093 0.00049083357 0.00036011871 8.2332682e-05 0.0010300493 -389.13093 0 Loop time of 0.329894 on 1 procs for 382 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 = -389.129522442 -389.13092945 -389.13092945 Force two-norm initial, final = 0.400872 9.08358e-06 Force max component initial, final = 0.348513 1.83742e-06 Final line search alpha, max atom move = 1 1.83742e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25725 | 0.25725 | 0.25725 | 0.0 | 77.98 Neigh | 0.029757 | 0.029757 | 0.029757 | 0.0 | 9.02 Comm | 0.011336 | 0.011336 | 0.011336 | 0.0 | 3.44 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.12 Other | | 0.03106 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461724 -389.18712 -389.18712 -152.68397 -70.0983 -75.750921 -312.20269 -389.18712 0 1461800 -389.18884 -389.18884 -1.2946946 -8.3775694 3.7859073 0.70757822 -389.18884 0 1461900 -389.18885 -389.18885 -1.6187172 -0.5713808 -2.1801135 -2.1046574 -389.18885 0 1462000 -389.18885 -389.18885 -0.30677829 -0.23196238 -0.32310352 -0.36526897 -389.18885 0 1462100 -389.18885 -389.18885 -0.33732885 -0.28309738 -0.37110744 -0.35778174 -389.18885 0 1462200 -389.18885 -389.18885 -0.00095694289 0.0063361331 0.0016381589 -0.010845121 -389.18885 0 1462300 -389.18885 -389.18885 3.9185491e-06 1.4969732e-05 -0.00031374895 0.00031053486 -389.18885 0 1462400 -389.18885 -389.18885 -2.5525179e-06 -2.7921353e-06 -2.4998033e-06 -2.3656151e-06 -389.18885 0 1462500 -389.18885 -389.18885 -8.1610937e-09 2.860948e-08 5.0078132e-08 -1.0317089e-07 -389.18885 0 1462600 -389.18885 -389.18885 -4.8779781e-09 -7.2908346e-09 -2.1857399e-09 -5.1573598e-09 -389.18885 0 1462686 -389.18885 -389.18885 -2.4649835e-09 -7.3091435e-09 -1.7873925e-09 1.7015854e-09 -389.18885 0 Loop time of 0.741161 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187122668 -389.188852406 -389.188852406 Force two-norm initial, final = 0.416009 1.01464e-11 Force max component initial, final = 0.371259 8.68993e-12 Final line search alpha, max atom move = 1 8.68993e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61932 | 0.61932 | 0.61932 | 0.0 | 83.56 Neigh | 0.023283 | 0.023283 | 0.023283 | 0.0 | 3.14 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 3.17 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.12 Other | | 0.07396 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462686 -389.24805 -389.24805 -216.59517 -94.957414 -89.969346 -464.85876 -389.24805 0 1462700 -389.25057 -389.25057 9.5377683 -2.0818408 4.8091681 25.885978 -389.25057 0 1462800 -389.25124 -389.25124 -13.40796 -13.078655 -18.064564 -9.0806593 -389.25124 0 1462900 -389.25126 -389.25126 -0.08371768 0.00021714474 -0.016055482 -0.2353147 -389.25126 0 1463000 -389.25126 -389.25126 -0.095154275 -0.027427776 -0.39670196 0.13866691 -389.25126 0 1463100 -389.25126 -389.25126 0.006858837 0.011220432 0.005059381 0.0042966978 -389.25126 0 1463200 -389.25126 -389.25126 0.0071904248 0.031957087 -0.054025239 0.043639426 -389.25126 0 1463276 -389.25126 -389.25126 0.00065825642 -0.0027458872 0.0045392063 0.00018145013 -389.25126 0 Loop time of 0.473047 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248053734 -389.251257697 -389.251257697 Force two-norm initial, final = 0.597547 7.89645e-06 Force max component initial, final = 0.552668 5.39401e-06 Final line search alpha, max atom move = 1 5.39401e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38427 | 0.38427 | 0.38427 | 0.0 | 81.23 Neigh | 0.026286 | 0.026286 | 0.026286 | 0.0 | 5.56 Comm | 0.015768 | 0.015768 | 0.015768 | 0.0 | 3.33 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.12 Other | | 0.04603 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463276 -389.31319 -389.31319 -254.67149 -108.59303 -93.227553 -562.19388 -389.31319 0 1463300 -389.31655 -389.31655 23.502504 86.416158 9.1767001 -25.085345 -389.31655 0 1463400 -389.31701 -389.31701 2.9974815 4.6055637 6.4921924 -2.1053115 -389.31701 0 1463500 -389.31702 -389.31702 0.72311642 0.83092403 0.4868524 0.85157283 -389.31702 0 1463600 -389.31702 -389.31702 0.037849885 0.048831715 0.041630992 0.02308695 -389.31702 0 1463700 -389.31702 -389.31702 -0.0011556171 -0.00079781469 -0.0014199189 -0.0012491176 -389.31702 0 1463800 -389.31702 -389.31702 -1.4341874e-06 -1.25346e-07 -2.672326e-06 -1.5048903e-06 -389.31702 0 1463900 -389.31702 -389.31702 -3.769107e-07 -3.9618748e-07 -3.0668154e-07 -4.2786308e-07 -389.31702 0 1464000 -389.31702 -389.31702 -5.3081425e-08 -6.5751757e-08 -4.3596441e-08 -4.9896077e-08 -389.31702 0 1464082 -389.31702 -389.31702 -5.9221552e-09 -6.4273194e-09 -5.7675083e-09 -5.5716377e-09 -389.31702 0 Loop time of 0.624426 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313188807 -389.317022369 -389.317022369 Force two-norm initial, final = 0.712794 1.45426e-11 Force max component initial, final = 0.668124 7.63476e-12 Final line search alpha, max atom move = 1 7.63476e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51563 | 0.51563 | 0.51563 | 0.0 | 82.58 Neigh | 0.025691 | 0.025691 | 0.025691 | 0.0 | 4.11 Comm | 0.020767 | 0.020767 | 0.020767 | 0.0 | 3.33 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.13 Other | | 0.0614 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464082 -389.37333 -389.37333 -183.51963 -71.409909 -66.534119 -412.61488 -389.37333 0 1464100 -389.37539 -389.37539 38.25014 -22.556063 -28.689467 165.99595 -389.37539 0 1464200 -389.37569 -389.37569 -2.3489431 -5.9430194 -2.0696587 0.96584874 -389.37569 0 1464300 -389.37571 -389.37571 -0.16025996 -0.16563099 0.0078523472 -0.32300124 -389.37571 0 1464400 -389.37571 -389.37571 -0.14492586 -0.023020323 -0.43691622 0.025158959 -389.37571 0 1464500 -389.37571 -389.37571 -0.1247659 0.45068346 -0.80889773 -0.016083424 -389.37571 0 1464600 -389.37571 -389.37571 -0.014395527 -0.012522215 -0.019532593 -0.011131772 -389.37571 0 1464700 -389.37571 -389.37571 -0.00040908239 0.0019895712 -0.0016971614 -0.001519657 -389.37571 0 1464800 -389.37571 -389.37571 -4.3140404e-06 -6.8721824e-05 3.5057345e-08 5.5744646e-05 -389.37571 0 1464900 -389.37571 -389.37571 -1.7331593e-08 9.7598458e-09 -3.0276823e-08 -3.1477802e-08 -389.37571 0 1464950 -389.37571 -389.37571 -1.8622389e-08 -1.783223e-08 -2.0320202e-08 -1.7714735e-08 -389.37571 0 Loop time of 0.67129 on 1 procs for 868 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373327845 -389.375709547 -389.375709547 Force two-norm initial, final = 0.526709 3.9542e-11 Force max component initial, final = 0.49016 2.41315e-11 Final line search alpha, max atom move = 1 2.41315e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54701 | 0.54701 | 0.54701 | 0.0 | 81.49 Neigh | 0.036658 | 0.036658 | 0.036658 | 0.0 | 5.46 Comm | 0.022118 | 0.022118 | 0.022118 | 0.0 | 3.29 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.13 Other | | 0.06448 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464950 -389.41613 -389.41613 -102.04246 -59.524971 -19.568097 -227.03431 -389.41613 0 1465000 -389.41717 -389.41717 -6.0806075 -12.230848 -2.1203318 -3.8906429 -389.41717 0 1465100 -389.41721 -389.41721 0.33191117 0.94160704 -0.50141406 0.55554053 -389.41721 0 1465200 -389.41721 -389.41721 -0.0021164926 -0.0040012554 -0.0085829438 0.0062347215 -389.41721 0 1465300 -389.41721 -389.41721 -8.3479979e-05 2.8226339e-05 2.6415585e-05 -0.00030508186 -389.41721 0 1465373 -389.41721 -389.41721 0.0017025438 0.0014010296 0.0027085605 0.00099804133 -389.41721 0 Loop time of 0.348558 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416133739 -389.417213872 -389.417213872 Force two-norm initial, final = 0.301016 3.82163e-06 Force max component initial, final = 0.269627 3.2161e-06 Final line search alpha, max atom move = 1 3.2161e-06 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28614 | 0.28614 | 0.28614 | 0.0 | 82.09 Neigh | 0.016413 | 0.016413 | 0.016413 | 0.0 | 4.71 Comm | 0.011217 | 0.011217 | 0.011217 | 0.0 | 3.22 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.13 Other | | 0.03427 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465373 -389.43396 -389.43396 -27.200527 -49.385215 34.249241 -66.465608 -389.43396 0 1465400 -389.43421 -389.43421 -2.0870191 3.0213505 -6.3146468 -2.9677609 -389.43421 0 1465500 -389.43423 -389.43423 0.026217078 -0.1944404 0.068494349 0.20459729 -389.43423 0 1465600 -389.43423 -389.43423 0.018165696 0.046457506 0.018676647 -0.010637065 -389.43423 0 1465700 -389.43423 -389.43423 -0.0031157315 -0.022386211 -0.024463548 0.037502564 -389.43423 0 1465800 -389.43423 -389.43423 -0.0012872618 -0.0012293645 -0.0012846328 -0.0013477881 -389.43423 0 1465900 -389.43423 -389.43423 1.1658122e-05 9.4437244e-06 1.4641906e-05 1.0888736e-05 -389.43423 0 1466000 -389.43423 -389.43423 -3.5690916e-09 2.3865706e-07 -2.52742e-07 3.3776702e-09 -389.43423 0 1466100 -389.43423 -389.43423 1.0681133e-08 2.3977406e-09 -4.5646827e-09 3.4210341e-08 -389.43423 0 1466191 -389.43423 -389.43423 -2.8746748e-09 -7.3679863e-09 -6.9398764e-09 5.6838383e-09 -389.43423 0 Loop time of 0.604797 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433963914 -389.434225653 -389.434225653 Force two-norm initial, final = 0.119283 1.61231e-11 Force max component initial, final = 0.0789224 8.74832e-12 Final line search alpha, max atom move = 1 8.74832e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51931 | 0.51931 | 0.51931 | 0.0 | 85.87 Neigh | 0.006464 | 0.006464 | 0.006464 | 0.0 | 1.07 Comm | 0.018281 | 0.018281 | 0.018281 | 0.0 | 3.02 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.14 Other | | 0.05971 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466191 -389.42557 -389.42557 39.882222 22.936756 85.40452 11.305391 -389.42557 0 1466200 -389.42571 -389.42571 24.502158 39.720277 33.799226 -0.013030134 -389.42571 0 1466300 -389.42571 -389.42571 -0.71633422 -0.63391924 -0.47006121 -1.0450222 -389.42571 0 1466400 -389.42571 -389.42571 -0.54726512 -0.63719044 -0.43208517 -0.57251977 -389.42571 0 1466500 -389.42571 -389.42571 -0.10462654 -0.12953482 -0.078539575 -0.10580522 -389.42571 0 1466600 -389.42571 -389.42571 0.0072587711 0.0049105842 -0.018662042 0.035527771 -389.42571 0 1466700 -389.42571 -389.42571 0.00025373208 9.8307607e-05 -0.00040687988 0.0010697685 -389.42571 0 1466800 -389.42571 -389.42571 2.5903403e-06 2.8769125e-06 2.9564056e-06 1.9377027e-06 -389.42571 0 1466900 -389.42571 -389.42571 3.9693292e-09 -1.6980294e-07 3.5801907e-07 -1.7630813e-07 -389.42571 0 1467000 -389.42571 -389.42571 5.6023679e-09 1.0466626e-09 3.6996448e-10 1.5390477e-08 -389.42571 0 Loop time of 0.584296 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425574057 -389.425714137 -389.425714137 Force two-norm initial, final = 0.116208 2.31226e-11 Force max component initial, final = 0.101402 1.82749e-11 Final line search alpha, max atom move = 1 1.82749e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50346 | 0.50346 | 0.50346 | 0.0 | 86.17 Neigh | 0.0043023 | 0.0043023 | 0.0043023 | 0.0 | 0.74 Comm | 0.017661 | 0.017661 | 0.017661 | 0.0 | 3.02 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.13 Other | | 0.05792 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467000 -389.3867 -389.3867 128.33177 91.40612 110.25133 183.33786 -389.3867 0 1467100 -389.38804 -389.38804 1.6420674 0.041909093 2.8607163 2.0235769 -389.38804 0 1467200 -389.38804 -389.38804 0.27670402 0.1532458 0.19597721 0.48088904 -389.38804 0 1467300 -389.38804 -389.38804 0.62733429 0.30676337 0.2441798 1.3310597 -389.38804 0 1467400 -389.38804 -389.38804 -0.033416284 0.029713262 0.018503332 -0.14846545 -389.38804 0 1467500 -389.38804 -389.38804 -0.00070215309 0.0021659619 6.7012509e-05 -0.0043394337 -389.38804 0 1467507 -389.38804 -389.38804 0.0040099478 0.0028697743 0.0026311927 0.0065288764 -389.38804 0 Loop time of 0.408133 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386704725 -389.388041898 -389.388041898 Force two-norm initial, final = 0.313695 9.51267e-06 Force max component initial, final = 0.217691 7.75284e-06 Final line search alpha, max atom move = 1 7.75284e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33428 | 0.33428 | 0.33428 | 0.0 | 81.91 Neigh | 0.020447 | 0.020447 | 0.020447 | 0.0 | 5.01 Comm | 0.013247 | 0.013247 | 0.013247 | 0.0 | 3.25 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.12 Other | | 0.03956 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467507 -389.31746 -389.31746 223.85013 136.50488 102.19181 432.85371 -389.31746 0 1467600 -389.32084 -389.32084 10.140948 -0.12442378 15.474996 15.072272 -389.32084 0 1467700 -389.32085 -389.32085 -2.6119007 -3.1519316 -2.0196215 -2.6641489 -389.32085 0 1467800 -389.32085 -389.32085 0.42534627 0.033445367 0.56041218 0.68218125 -389.32085 0 1467900 -389.32085 -389.32085 0.0030557591 0.010559927 -0.0059856078 0.0045929579 -389.32085 0 1468000 -389.32085 -389.32085 0.00026800343 -0.00065114911 0.0013271254 0.000128034 -389.32085 0 1468100 -389.32085 -389.32085 7.4487368e-06 8.4678675e-05 4.4691692e-05 -0.00010702416 -389.32085 0 1468200 -389.32085 -389.32085 2.8163836e-06 1.8126567e-06 2.1184124e-06 4.5180817e-06 -389.32085 0 1468300 -389.32085 -389.32085 5.2361756e-08 6.559649e-08 -2.5949582e-07 3.509846e-07 -389.32085 0 1468393 -389.32085 -389.32085 -3.9167927e-08 -5.5735021e-08 -2.7592512e-08 -3.4176249e-08 -389.32085 0 Loop time of 0.670795 on 1 procs for 886 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 = -389.317456987 -389.320852111 -389.320852111 Force two-norm initial, final = 0.598436 8.44467e-11 Force max component initial, final = 0.51404 6.62121e-11 Final line search alpha, max atom move = 1 6.62121e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55592 | 0.55592 | 0.55592 | 0.0 | 82.87 Neigh | 0.027758 | 0.027758 | 0.027758 | 0.0 | 4.14 Comm | 0.021368 | 0.021368 | 0.021368 | 0.0 | 3.19 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.12 Other | | 0.06478 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468393 -389.22464 -389.22464 293.92671 168.26229 95.109518 618.40833 -389.22464 0 1468400 -389.22867 -389.22867 -43.413928 -30.420428 -25.894167 -73.927189 -389.22867 0 1468500 -389.23009 -389.23009 2.2914777 1.8330309 1.9328658 3.1085364 -389.23009 0 1468600 -389.2301 -389.2301 -0.036507353 0.0085770606 -0.064840542 -0.053258579 -389.2301 0 1468700 -389.2301 -389.2301 0.0068011621 -0.0099050765 -0.022864309 0.053172872 -389.2301 0 1468800 -389.2301 -389.2301 -8.3653643e-06 -0.0011775051 0.00118441 -3.200107e-05 -389.2301 0 1468900 -389.2301 -389.2301 0.00019350086 0.00020392955 0.00018127008 0.00019530294 -389.2301 0 1468932 -389.2301 -389.2301 -7.5964524e-06 -1.596385e-05 -7.0452017e-07 -6.1209874e-06 -389.2301 0 Loop time of 0.464397 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 = -389.224639573 -389.230096097 -389.230096097 Force two-norm initial, final = 0.821301 2.13725e-08 Force max component initial, final = 0.734593 1.89715e-08 Final line search alpha, max atom move = 1 1.89715e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36482 | 0.36482 | 0.36482 | 0.0 | 78.56 Neigh | 0.03775 | 0.03775 | 0.03775 | 0.0 | 8.13 Comm | 0.015917 | 0.015917 | 0.015917 | 0.0 | 3.43 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.12 Other | | 0.04523 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 102 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468932 -389.11648 -389.11648 323.73244 147.56196 85.938241 737.69711 -389.11648 0 1469000 -389.12349 -389.12349 -4.7059579 -11.852126 -3.8869188 1.621171 -389.12349 0 1469100 -389.12365 -389.12365 -0.24176989 0.54632984 -0.2141078 -1.0575317 -389.12365 0 1469200 -389.12365 -389.12365 -0.13789973 -0.028087059 -0.36109639 -0.024515748 -389.12365 0 1469300 -389.12365 -389.12365 0.038058511 0.047147461 0.054866293 0.012161779 -389.12365 0 1469400 -389.12365 -389.12365 0.0064646997 -0.00082121548 0.011143542 0.0090717728 -389.12365 0 1469500 -389.12365 -389.12365 0.0012067679 0.00053343585 0.0018786297 0.0012082381 -389.12365 0 1469600 -389.12365 -389.12365 0.00020924429 0.00016148617 0.00027484418 0.00019140252 -389.12365 0 1469700 -389.12365 -389.12365 -5.3729038e-09 6.8396336e-08 -4.1314917e-08 -4.320013e-08 -389.12365 0 1469800 -389.12365 -389.12365 -1.0541267e-08 -1.4236997e-08 -2.1698527e-09 -1.521695e-08 -389.12365 0 1469810 -389.12365 -389.12365 -5.4210206e-09 -4.8681601e-09 -6.3239002e-09 -5.0710016e-09 -389.12365 0 Loop time of 0.718434 on 1 procs for 878 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.116482571 -389.123653807 -389.123653807 Force two-norm initial, final = 0.953328 1.17885e-11 Force max component initial, final = 0.876597 7.518e-12 Final line search alpha, max atom move = 1 7.518e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57994 | 0.57994 | 0.57994 | 0.0 | 80.72 Neigh | 0.042613 | 0.042613 | 0.042613 | 0.0 | 5.93 Comm | 0.024302 | 0.024302 | 0.024302 | 0.0 | 3.38 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.13 Other | | 0.07042 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 112 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469810 -389.00471 -389.00471 312.90171 111.0992 56.299348 771.30657 -389.00471 0 1469900 -389.01239 -389.01239 7.7193215 7.4829946 6.962745 8.7122249 -389.01239 0 1470000 -389.01259 -389.01259 2.9749467 9.1946452 3.0794251 -3.3492303 -389.01259 0 1470100 -389.01259 -389.01259 0.58809744 0.48147026 1.1904786 0.092343404 -389.01259 0 1470200 -389.01259 -389.01259 -0.67809461 -0.80407975 -0.42308027 -0.80712382 -389.01259 0 1470300 -389.01259 -389.01259 -0.5840496 -0.26851031 -0.62344796 -0.86019052 -389.01259 0 1470400 -389.01259 -389.01259 -0.25398543 -0.45811233 -0.35273146 0.048887514 -389.01259 0 1470500 -389.01259 -389.01259 -0.14202699 -0.22367516 -0.1598285 -0.042577318 -389.01259 0 1470600 -389.01259 -389.01259 -0.00055133531 -0.00084887491 0.00060137753 -0.0014065085 -389.01259 0 1470700 -389.01259 -389.01259 -4.9984679e-05 -4.7712722e-05 -4.894603e-05 -5.3295284e-05 -389.01259 0 1470800 -389.01259 -389.01259 -1.2176791e-06 -6.6300691e-07 -9.2743698e-07 -2.0625933e-06 -389.01259 0 1470900 -389.01259 -389.01259 -4.5199915e-07 -6.7903845e-07 -7.0805607e-07 3.1097066e-08 -389.01259 0 1470983 -389.01259 -389.01259 -1.7679509e-09 -3.5959218e-10 3.3587566e-10 -5.2801362e-09 -389.01259 0 Loop time of 0.926476 on 1 procs for 1173 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004711175 -389.012593059 -389.012593059 Force two-norm initial, final = 0.978911 7.16008e-12 Force max component initial, final = 0.916939 6.27604e-12 Final line search alpha, max atom move = 1 6.27604e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76738 | 0.76738 | 0.76738 | 0.0 | 82.83 Neigh | 0.034518 | 0.034518 | 0.034518 | 0.0 | 3.73 Comm | 0.030187 | 0.030187 | 0.030187 | 0.0 | 3.26 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.13 Other | | 0.093 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470983 -388.90139 -388.90139 350.70456 194.65398 60.015143 797.44454 -388.90139 0 1471000 -388.90842 -388.90842 22.816576 70.60486 42.847946 -45.003077 -388.90842 0 1471100 -388.91027 -388.91027 -24.933954 -12.054325 -42.411716 -20.335823 -388.91027 0 1471200 -388.91033 -388.91033 0.35898948 -0.16784255 1.4866187 -0.24180775 -388.91033 0 1471300 -388.91034 -388.91034 1.0400198 0.45005989 0.6951634 1.974836 -388.91034 0 1471400 -388.91034 -388.91034 -0.95058785 -1.8240338 -0.21891336 -0.80881636 -388.91034 0 1471500 -388.91034 -388.91034 0.049852799 0.042283808 0.052617451 0.054657139 -388.91034 0 1471600 -388.91034 -388.91034 -0.017680829 0.0097683455 -0.013093661 -0.049717171 -388.91034 0 1471700 -388.91034 -388.91034 -0.00029019004 -0.00020380754 -0.0011755988 0.00050883618 -388.91034 0 1471766 -388.91034 -388.91034 -6.7950793e-08 6.7065611e-07 2.1912435e-06 -3.065752e-06 -388.91034 0 Loop time of 0.630086 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901392734 -388.910338875 -388.910338875 Force two-norm initial, final = 1.02295 5.11067e-09 Force max component initial, final = 0.948536 3.64607e-09 Final line search alpha, max atom move = 1 3.64607e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50783 | 0.50783 | 0.50783 | 0.0 | 80.60 Neigh | 0.039964 | 0.039964 | 0.039964 | 0.0 | 6.34 Comm | 0.021003 | 0.021003 | 0.021003 | 0.0 | 3.33 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.12 Other | | 0.06036 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471766 -388.81956 -388.81956 397.96174 289.73725 99.720112 804.42786 -388.81956 0 1471800 -388.82811 -388.82811 31.976041 34.266578 52.201227 9.4603173 -388.82811 0 1471900 -388.8293 -388.8293 0.91098465 -0.0010158558 2.3991159 0.33485389 -388.8293 0 1472000 -388.82931 -388.82931 0.6202516 -1.5599049 1.5393501 1.8813097 -388.82931 0 1472100 -388.82931 -388.82931 0.58824233 0.41063607 0.34807585 1.0060151 -388.82931 0 1472200 -388.82931 -388.82931 0.6732932 0.7257088 0.57842852 0.71574229 -388.82931 0 1472300 -388.82931 -388.82931 0.28125365 0.32575344 0.44802966 0.069977867 -388.82931 0 1472400 -388.82931 -388.82931 -0.18599888 -0.00081196367 0.12956189 -0.68674657 -388.82931 0 1472500 -388.82931 -388.82931 0.0016859411 0.0050179831 -0.0037051126 0.0037449529 -388.82931 0 1472600 -388.82931 -388.82931 2.6412967e-06 -5.056391e-05 0.0001025144 -4.4026603e-05 -388.82931 0 1472700 -388.82931 -388.82931 -1.4821744e-08 -1.4124213e-06 9.3474985e-06 -7.9795425e-06 -388.82931 0 1472800 -388.82931 -388.82931 4.056961e-07 3.4150362e-06 -1.4861773e-06 -7.1177068e-07 -388.82931 0 1472900 -388.82931 -388.82931 -1.0688112e-07 -1.6063555e-07 -4.0169123e-08 -1.1983869e-07 -388.82931 0 1473000 -388.82931 -388.82931 4.843313e-09 -6.42377e-10 2.0180297e-08 -5.0079809e-09 -388.82931 0 1473008 -388.82931 -388.82931 1.0570155e-08 6.9226484e-09 1.1486124e-08 1.3301693e-08 -388.82931 0 Loop time of 0.955341 on 1 procs for 1242 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.819562709 -388.829314897 -388.829314897 Force two-norm initial, final = 1.0608 2.4328e-11 Force max component initial, final = 0.957587 1.58325e-11 Final line search alpha, max atom move = 1 1.58325e-11 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78598 | 0.78598 | 0.78598 | 0.0 | 82.27 Neigh | 0.044156 | 0.044156 | 0.044156 | 0.0 | 4.62 Comm | 0.030574 | 0.030574 | 0.030574 | 0.0 | 3.20 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.03 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.13 Other | | 0.09311 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 128 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473008 -388.7585 -388.7585 238.73722 158.90448 41.033796 516.27338 -388.7585 0 1473100 -388.76346 -388.76346 -4.2026195 -3.1765279 -0.4677623 -8.9635684 -388.76346 0 1473200 -388.7635 -388.7635 0.62734718 0.42668425 0.68801936 0.76733793 -388.7635 0 1473300 -388.7635 -388.7635 1.4083175 1.4245192 1.682436 1.1179972 -388.7635 0 1473400 -388.7635 -388.7635 0.24187292 0.18767051 0.24701166 0.29093659 -388.7635 0 1473500 -388.7635 -388.7635 0.022750262 0.062007451 -0.096492062 0.1027354 -388.7635 0 1473600 -388.7635 -388.7635 0.10457992 0.12498235 0.17241585 0.01634155 -388.7635 0 1473671 -388.7635 -388.7635 -0.084546106 -0.094736618 -0.064960885 -0.093940813 -388.7635 0 Loop time of 0.521627 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.758500969 -388.763501701 -388.763501701 Force two-norm initial, final = 0.677542 0.000181432 Force max component initial, final = 0.6151 0.000112928 Final line search alpha, max atom move = 1 0.000112928 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43053 | 0.43053 | 0.43053 | 0.0 | 82.54 Neigh | 0.02224 | 0.02224 | 0.02224 | 0.0 | 4.26 Comm | 0.016651 | 0.016651 | 0.016651 | 0.0 | 3.19 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.13 Other | | 0.05143 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473671 -388.70762 -388.70762 207.43283 164.28109 44.616907 413.40048 -388.70762 0 1473700 -388.71097 -388.71097 14.962467 41.484987 28.604446 -25.202032 -388.71097 0 1473800 -388.71162 -388.71162 -13.633281 -14.12765 -11.382107 -15.390086 -388.71162 0 1473900 -388.71164 -388.71164 0.11972783 0.3073907 0.0097300654 0.042062721 -388.71164 0 1474000 -388.71164 -388.71164 -0.032374069 -0.027741092 -0.023678375 -0.04570274 -388.71164 0 1474100 -388.71164 -388.71164 0.032915406 0.0034781383 -0.00031647608 0.095584557 -388.71164 0 1474200 -388.71164 -388.71164 0.0034492373 0.0023447384 0.0044792048 0.0035237685 -388.71164 0 1474288 -388.71164 -388.71164 0.0014867075 -0.0017093581 0.0051847363 0.00098474426 -388.71164 0 Loop time of 0.506455 on 1 procs for 617 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 = -388.707617137 -388.711636326 -388.711636326 Force two-norm initial, final = 0.559296 6.72558e-06 Force max component initial, final = 0.492803 6.18488e-06 Final line search alpha, max atom move = 1 6.18488e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39666 | 0.39666 | 0.39666 | 0.0 | 78.32 Neigh | 0.043451 | 0.043451 | 0.043451 | 0.0 | 8.58 Comm | 0.017472 | 0.017472 | 0.017472 | 0.0 | 3.45 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.12 Other | | 0.04812 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 112 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474288 -388.67199 -388.67199 210.69704 255.14613 44.513123 332.43185 -388.67199 0 1474300 -388.67433 -388.67433 -238.09887 -120.36471 -325.72559 -268.20632 -388.67433 0 1474400 -388.67546 -388.67546 -5.4133373 -6.8903671 -4.8753953 -4.4742494 -388.67546 0 1474500 -388.67554 -388.67554 -0.49423181 -0.5070715 -0.50123414 -0.4743898 -388.67554 0 1474600 -388.67554 -388.67554 -0.044211957 -0.016187908 0.022401849 -0.13884981 -388.67554 0 1474700 -388.67554 -388.67554 0.083118107 0.096054496 0.079629268 0.073670557 -388.67554 0 1474800 -388.67554 -388.67554 0.00067239128 0.00014701301 0.001337247 0.00053291383 -388.67554 0 1474835 -388.67554 -388.67554 -0.00025791217 -0.00056999289 -0.0001624559 -4.1287717e-05 -388.67554 0 Loop time of 0.429771 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 = -388.671988937 -388.675540039 -388.675540039 Force two-norm initial, final = 0.521529 7.1208e-07 Force max component initial, final = 0.3965 6.80161e-07 Final line search alpha, max atom move = 1 6.80161e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34356 | 0.34356 | 0.34356 | 0.0 | 79.94 Neigh | 0.029532 | 0.029532 | 0.029532 | 0.0 | 6.87 Comm | 0.014542 | 0.014542 | 0.014542 | 0.0 | 3.38 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.12 Other | | 0.04148 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474835 -388.65384 -388.65384 218.14591 368.20208 39.17882 247.05684 -388.65384 0 1474900 -388.6565 -388.6565 18.870175 96.137181 -54.264675 14.73802 -388.6565 0 1475000 -388.65672 -388.65672 0.032365367 0.11426466 -0.042560689 0.025392124 -388.65672 0 1475100 -388.65672 -388.65672 0.59180401 0.47366509 0.65579018 0.64595676 -388.65672 0 1475200 -388.65672 -388.65672 -0.42108179 0.85177974 -2.9475314 0.83250628 -388.65672 0 1475300 -388.65672 -388.65672 -0.067228995 -0.095867054 -0.066885203 -0.038934726 -388.65672 0 1475400 -388.65672 -388.65672 -0.11343538 -0.40147336 0.097781513 -0.036614281 -388.65672 0 1475500 -388.65672 -388.65672 -0.063032535 -0.11935889 -0.059602055 -0.010136663 -388.65672 0 1475600 -388.65672 -388.65672 0.0053857271 -0.0076705968 0.0040180553 0.019809723 -388.65672 0 1475700 -388.65672 -388.65672 0.00017824923 0.00020008952 0.00014724109 0.00018741708 -388.65672 0 1475747 -388.65672 -388.65672 -9.5191802e-06 -1.8487838e-06 -8.9101729e-06 -1.7798584e-05 -388.65672 0 Loop time of 0.702226 on 1 procs for 912 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 = -388.653840871 -388.65672248 -388.65672248 Force two-norm initial, final = 0.541446 3.12245e-08 Force max component initial, final = 0.439445 2.12441e-08 Final line search alpha, max atom move = 1 2.12441e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58558 | 0.58558 | 0.58558 | 0.0 | 83.39 Neigh | 0.02044 | 0.02044 | 0.02044 | 0.0 | 2.91 Comm | 0.022825 | 0.022825 | 0.022825 | 0.0 | 3.25 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.13 Other | | 0.07233 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 55 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475747 -388.64952 -388.64952 92.722475 81.48371 28.027475 168.65624 -388.64952 0 1475800 -388.65024 -388.65024 0.092075877 2.1630238 -1.1677086 -0.71908758 -388.65024 0 1475900 -388.6503 -388.6503 -0.18754045 -0.16933756 -0.16680962 -0.22647418 -388.6503 0 1476000 -388.6503 -388.6503 -0.028826802 -0.10985864 0.0030171454 0.020361086 -388.6503 0 1476100 -388.6503 -388.6503 0.0012313446 -0.0062229914 0.00056063118 0.0093563939 -388.6503 0 1476200 -388.6503 -388.6503 -0.00023964448 -0.00030134707 -0.00028432599 -0.00013326039 -388.6503 0 1476264 -388.6503 -388.6503 -5.776984e-05 -0.00010222702 -3.8644464e-05 -3.2438035e-05 -388.6503 0 Loop time of 0.395918 on 1 procs for 517 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 = -388.649520472 -388.650303762 -388.650303762 Force two-norm initial, final = 0.231037 1.36323e-07 Force max component initial, final = 0.201422 1.22121e-07 Final line search alpha, max atom move = 1 1.22121e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32411 | 0.32411 | 0.32411 | 0.0 | 81.86 Neigh | 0.018862 | 0.018862 | 0.018862 | 0.0 | 4.76 Comm | 0.013194 | 0.013194 | 0.013194 | 0.0 | 3.33 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.14 Other | | 0.03911 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476264 -388.64923 -388.64923 28.851447 5.0728085 -9.5481667 91.029698 -388.64923 0 1476300 -388.64932 -388.64932 -12.679123 -9.4050777 -6.9069875 -21.725305 -388.64932 0 1476400 -388.64934 -388.64934 0.97393868 1.234177 1.0472788 0.64036027 -388.64934 0 1476500 -388.64934 -388.64934 -0.0029987123 -0.027284125 -0.051528068 0.069816056 -388.64934 0 1476600 -388.64934 -388.64934 0.01107936 0.010836087 0.01058576 0.011816234 -388.64934 0 1476700 -388.64934 -388.64934 -9.5039882e-05 -0.0011484745 -0.0014447821 0.002308137 -388.64934 0 1476760 -388.64934 -388.64934 2.4955191e-05 6.1460391e-05 1.2683447e-05 7.2173514e-07 -388.64934 0 Loop time of 0.370284 on 1 procs for 496 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 = -388.649230274 -388.649339666 -388.649339666 Force two-norm initial, final = 0.109994 3.76855e-07 Force max component initial, final = 0.108746 1.02727e-07 Final line search alpha, max atom move = 1 1.02727e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30165 | 0.30165 | 0.30165 | 0.0 | 81.46 Neigh | 0.019198 | 0.019198 | 0.019198 | 0.0 | 5.18 Comm | 0.012314 | 0.012314 | 0.012314 | 0.0 | 3.33 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.16 Other | | 0.03643 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476760 -388.65288 -388.65288 -59.855683 -69.310916 -47.232882 -63.023251 -388.65288 0 1476800 -388.6533 -388.6533 2.5248245 31.831984 -36.906318 12.648807 -388.6533 0 1476900 -388.6535 -388.6535 4.4654392 6.7654545 5.0384873 1.5923758 -388.6535 0 1477000 -388.65351 -388.65351 0.15872587 0.039529568 0.17878346 0.25786457 -388.65351 0 1477100 -388.65351 -388.65351 -0.016603884 -0.025623707 -0.0004016283 -0.023786317 -388.65351 0 1477142 -388.65351 -388.65351 -0.0028955869 0.0043756166 -0.013033235 -2.9142268e-05 -388.65351 0 Loop time of 0.324851 on 1 procs for 382 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65288425 -388.653512229 -388.653512229 Force two-norm initial, final = 0.131701 2.14076e-05 Force max component initial, final = 0.0828096 1.55633e-05 Final line search alpha, max atom move = 1 1.55633e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24069 | 0.24069 | 0.24069 | 0.0 | 74.09 Neigh | 0.042268 | 0.042268 | 0.042268 | 0.0 | 13.01 Comm | 0.011954 | 0.011954 | 0.011954 | 0.0 | 3.68 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.12 Other | | 0.02947 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 120 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477142 -388.66856 -388.66856 -238.4717 -375.342 -63.595495 -276.4776 -388.66856 0 1477200 -388.67238 -388.67238 -47.857233 -37.167187 -24.154882 -82.24963 -388.67238 0 1477300 -388.67288 -388.67288 -3.5055695 -5.8133102 -3.9068517 -0.79654646 -388.67288 0 1477400 -388.6729 -388.6729 2.8042622 2.4386725 0.83382177 5.1402925 -388.6729 0 1477500 -388.6729 -388.6729 0.034311108 0.061580898 0.015073836 0.02627859 -388.6729 0 1477600 -388.6729 -388.6729 -0.16215262 -0.19280201 -0.091524429 -0.20213141 -388.6729 0 1477700 -388.6729 -388.6729 -0.23898322 -0.11023536 -0.43955758 -0.16715672 -388.6729 0 1477800 -388.6729 -388.6729 -0.037857902 0.0047159209 -0.083671672 -0.034617955 -388.6729 0 1477900 -388.6729 -388.6729 0.070649747 0.30365015 -0.11490229 0.023201373 -388.6729 0 1478000 -388.6729 -388.6729 0.0025838383 -0.00014007664 -0.00050495565 0.0083965472 -388.6729 0 1478100 -388.6729 -388.6729 0.032486916 0.040248494 0.039968011 0.017244244 -388.6729 0 1478200 -388.6729 -388.6729 -4.8802989e-06 0.00053086748 -0.00058477428 3.9265895e-05 -388.6729 0 1478225 -388.6729 -388.6729 -0.00055268155 0.0033824311 -0.0028323435 -0.0022081322 -388.6729 0 Loop time of 0.853688 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.668562681 -388.672897432 -388.672897432 Force two-norm initial, final = 0.571729 6.66321e-06 Force max component initial, final = 0.448246 4.03669e-06 Final line search alpha, max atom move = 1 4.03669e-06 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68956 | 0.68956 | 0.68956 | 0.0 | 80.77 Neigh | 0.050633 | 0.050633 | 0.050633 | 0.0 | 5.93 Comm | 0.028549 | 0.028549 | 0.028549 | 0.0 | 3.34 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.03 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.13 Other | | 0.08363 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478225 -388.70744 -388.70744 -204.3353 -239.74239 -60.519 -312.74452 -388.70744 0 1478300 -388.71125 -388.71125 17.667612 31.103855 30.582357 -8.6833756 -388.71125 0 1478400 -388.71136 -388.71136 -5.159986 -5.9507424 -6.1951566 -3.3340592 -388.71136 0 1478500 -388.71137 -388.71137 0.060666669 0.033621439 0.070836969 0.0775416 -388.71137 0 1478600 -388.71137 -388.71137 -0.021314301 -0.016270324 -0.027991984 -0.019680597 -388.71137 0 1478700 -388.71137 -388.71137 -0.003310632 -0.0025858416 -0.0037837191 -0.0035623353 -388.71137 0 1478800 -388.71137 -388.71137 -0.0015886192 -0.003627412 0.00026204329 -0.001400489 -388.71137 0 1478808 -388.71137 -388.71137 -0.0041041067 -0.0033755118 -0.0046957563 -0.0042410519 -388.71137 0 Loop time of 0.451395 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.707443536 -388.71136727 -388.71136727 Force two-norm initial, final = 0.492733 9.77515e-06 Force max component initial, final = 0.373147 5.59801e-06 Final line search alpha, max atom move = 1 5.59801e-06 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36028 | 0.36028 | 0.36028 | 0.0 | 79.82 Neigh | 0.031665 | 0.031665 | 0.031665 | 0.0 | 7.01 Comm | 0.015144 | 0.015144 | 0.015144 | 0.0 | 3.35 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.13 Other | | 0.0436 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478808 -388.76202 -388.76202 -188.84809 -142.26135 -57.086716 -367.1962 -388.76202 0 1478900 -388.76589 -388.76589 -8.9134071 -19.544076 -29.358788 22.162643 -388.76589 0 1479000 -388.76595 -388.76595 -0.28515899 -0.24174425 -0.41526872 -0.19846399 -388.76595 0 1479100 -388.76595 -388.76595 -0.12224888 -0.05527403 -0.031425561 -0.28004706 -388.76595 0 1479200 -388.76595 -388.76595 0.10927409 0.25855301 0.18141945 -0.11215021 -388.76595 0 1479300 -388.76595 -388.76595 0.00059622741 0.0018378604 0.00064529855 -0.00069447675 -388.76595 0 1479400 -388.76595 -388.76595 4.8242691e-05 4.3707504e-05 6.4391479e-05 3.6629091e-05 -388.76595 0 1479500 -388.76595 -388.76595 3.2809268e-07 2.7453138e-07 -4.4475962e-08 7.5422262e-07 -388.76595 0 1479600 -388.76595 -388.76595 -9.6362251e-08 -1.8025576e-07 6.754579e-08 -1.7637679e-07 -388.76595 0 1479700 -388.76595 -388.76595 -2.0951454e-09 1.4178841e-08 -8.2307437e-09 -1.2233533e-08 -388.76595 0 1479728 -388.76595 -388.76595 5.2287775e-09 2.0126088e-09 3.8184756e-09 9.8552482e-09 -388.76595 0 Loop time of 0.707658 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.762015556 -388.765952482 -388.765952482 Force two-norm initial, final = 0.499469 1.32228e-11 Force max component initial, final = 0.437834 1.1752e-11 Final line search alpha, max atom move = 1 1.1752e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57835 | 0.57835 | 0.57835 | 0.0 | 81.73 Neigh | 0.035956 | 0.035956 | 0.035956 | 0.0 | 5.08 Comm | 0.023168 | 0.023168 | 0.023168 | 0.0 | 3.27 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.13 Other | | 0.06909 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479728 -388.82991 -388.82991 -201.58903 -130.03698 -46.912928 -427.81719 -388.82991 0 1479800 -388.83435 -388.83435 -6.1570725 -6.8455469 -5.7215656 -5.9041052 -388.83435 0 1479900 -388.83448 -388.83448 2.4333874 0.71829125 2.1669311 4.4149398 -388.83448 0 1480000 -388.83448 -388.83448 -1.6681497 -1.6324303 -0.57070431 -2.8013144 -388.83448 0 1480100 -388.83448 -388.83448 -2.1995343 -2.1738057 -2.3113264 -2.1134708 -388.83448 0 1480200 -388.83448 -388.83448 -0.00067911318 -0.011727877 -0.019916542 0.02960708 -388.83448 0 1480300 -388.83448 -388.83448 -0.00035582661 -0.00019283513 -0.00014232853 -0.00073231618 -388.83448 0 1480400 -388.83448 -388.83448 -2.823049e-06 -8.0676604e-07 -4.6247824e-07 -7.1999026e-06 -388.83448 0 1480500 -388.83448 -388.83448 -6.1340843e-07 -7.5837375e-07 -5.2775723e-07 -5.5409431e-07 -388.83448 0 1480596 -388.83448 -388.83448 -4.8114151e-09 -1.8054797e-08 -1.4126561e-08 1.7747113e-08 -388.83448 0 Loop time of 0.702093 on 1 procs for 868 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.829906676 -388.834483381 -388.834483381 Force two-norm initial, final = 0.56662 3.47191e-11 Force max component initial, final = 0.509854 2.15067e-11 Final line search alpha, max atom move = 1 2.15067e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5711 | 0.5711 | 0.5711 | 0.0 | 81.34 Neigh | 0.037171 | 0.037171 | 0.037171 | 0.0 | 5.29 Comm | 0.022947 | 0.022947 | 0.022947 | 0.0 | 3.27 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.13 Other | | 0.06979 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 95 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480596 -388.91103 -388.91103 -269.84621 -233.33105 -62.800451 -513.40712 -388.91103 0 1480600 -388.91302 -388.91302 -661.60861 -717.38418 -1165.4924 -101.94925 -388.91302 0 1480700 -388.91681 -388.91681 -8.8303175 -5.4392504 -12.940371 -8.1113307 -388.91681 0 1480800 -388.91682 -388.91682 -0.40531692 -0.42367888 -0.40039125 -0.39188062 -388.91682 0 1480900 -388.91682 -388.91682 0.55884543 0.097142259 0.90823864 0.67115538 -388.91682 0 1481000 -388.91682 -388.91682 -0.022327422 -0.028074688 -0.055453999 0.016546421 -388.91682 0 1481042 -388.91682 -388.91682 0.024247695 0.02641952 0.025257284 0.021066281 -388.91682 0 Loop time of 0.333693 on 1 procs for 446 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 = -388.911030365 -388.916823073 -388.916823073 Force two-norm initial, final = 0.71103 6.20322e-05 Force max component initial, final = 0.611551 3.14565e-05 Final line search alpha, max atom move = 1 3.14565e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27473 | 0.27473 | 0.27473 | 0.0 | 82.33 Neigh | 0.014696 | 0.014696 | 0.014696 | 0.0 | 4.40 Comm | 0.010875 | 0.010875 | 0.010875 | 0.0 | 3.26 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.12 Other | | 0.03287 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481042 -389.00788 -389.00788 -317.50298 -242.56081 -69.618467 -640.32967 -389.00788 0 1481100 -389.01569 -389.01569 -6.1010945 3.7445615 -6.925882 -15.121963 -389.01569 0 1481200 -389.01612 -389.01612 0.4934894 0.92112614 1.230274 -0.67093194 -389.01612 0 1481300 -389.01613 -389.01613 0.75695207 0.15808401 0.047310419 2.0654618 -389.01613 0 1481400 -389.01613 -389.01613 -0.16905834 -0.18855015 -0.17949268 -0.13913219 -389.01613 0 1481500 -389.01613 -389.01613 0.051576499 0.20270505 -0.061762759 0.01378721 -389.01613 0 1481600 -389.01613 -389.01613 0.035104461 0.030955206 0.051485844 0.022872335 -389.01613 0 1481700 -389.01613 -389.01613 0.017734649 -0.025405638 0.04673515 0.031874435 -389.01613 0 1481800 -389.01613 -389.01613 0.013793866 0.01970071 0.0074966836 0.014184203 -389.01613 0 1481900 -389.01613 -389.01613 1.4026672e-05 -0.00015698837 0.00011469155 8.437684e-05 -389.01613 0 1482000 -389.01613 -389.01613 1.0638368e-06 -2.2034628e-06 1.6539604e-06 3.7410129e-06 -389.01613 0 1482100 -389.01613 -389.01613 1.9123438e-08 4.7278304e-08 2.0837594e-08 -1.0745583e-08 -389.01613 0 1482200 -389.01613 -389.01613 4.8751188e-09 4.7367914e-09 3.1012335e-09 6.7873314e-09 -389.01613 0 1482214 -389.01613 -389.01613 4.0920942e-09 6.6090991e-09 4.4767181e-09 1.1904655e-09 -389.01613 0 Loop time of 0.894922 on 1 procs for 1172 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007876387 -389.016127749 -389.016127749 Force two-norm initial, final = 0.856428 1.10757e-11 Force max component initial, final = 0.762294 7.86265e-12 Final line search alpha, max atom move = 1 7.86265e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73074 | 0.73074 | 0.73074 | 0.0 | 81.65 Neigh | 0.046099 | 0.046099 | 0.046099 | 0.0 | 5.15 Comm | 0.029356 | 0.029356 | 0.029356 | 0.0 | 3.28 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.14 Other | | 0.08726 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482214 -389.12112 -389.12112 -377.85464 -205.43935 -103.6281 -824.49647 -389.12112 0 1482300 -389.13038 -389.13038 -9.3798114 -15.628993 -6.793115 -5.7173263 -389.13038 0 1482400 -389.13051 -389.13051 -3.7188341 -1.6629195 -1.7641599 -7.7294231 -389.13051 0 1482500 -389.13051 -389.13051 -0.85708436 0.29446858 -1.6207037 -1.245018 -389.13051 0 1482600 -389.13051 -389.13051 -0.11907613 -0.42063088 0.51289903 -0.44949655 -389.13051 0 1482680 -389.13051 -389.13051 -0.023235285 -0.023636813 -0.026772191 -0.019296849 -389.13051 0 Loop time of 0.386786 on 1 procs for 466 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121124181 -389.130512402 -389.130512402 Force two-norm initial, final = 1.05703 5.43272e-05 Force max component initial, final = 0.980803 3.18219e-05 Final line search alpha, max atom move = 1 3.18219e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30255 | 0.30255 | 0.30255 | 0.0 | 78.22 Neigh | 0.032462 | 0.032462 | 0.032462 | 0.0 | 8.39 Comm | 0.013572 | 0.013572 | 0.013572 | 0.0 | 3.51 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.12 Other | | 0.03764 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482680 -389.23731 -389.23731 -329.31447 -154.80732 -91.970621 -741.16547 -389.23731 0 1482700 -389.24403 -389.24403 -202.66355 -254.68141 -131.49969 -221.80956 -389.24403 0 1482800 -389.24497 -389.24497 -4.8601007 -15.929365 -2.0428964 3.3919591 -389.24497 0 1482900 -389.24497 -389.24497 -0.079272143 0.003403941 -0.25611483 0.014894461 -389.24497 0 1483000 -389.24497 -389.24497 -0.02957657 0.2868439 -0.26867023 -0.10690338 -389.24497 0 1483100 -389.24497 -389.24497 -0.0072057025 -0.016247619 -0.020635869 0.015266381 -389.24497 0 1483200 -389.24497 -389.24497 -0.012359659 -0.022387065 -0.014049231 -0.00064268118 -389.24497 0 1483300 -389.24497 -389.24497 -0.0078483511 -0.016754969 -0.01188758 0.0050974963 -389.24497 0 1483400 -389.24497 -389.24497 -3.5442254e-05 -0.0011821852 -0.010567353 0.011643211 -389.24497 0 1483500 -389.24497 -389.24497 -1.381536e-06 -6.9117786e-06 8.5975888e-06 -5.8304183e-06 -389.24497 0 1483600 -389.24497 -389.24497 1.1272424e-05 2.0157441e-05 9.5884453e-06 4.0713848e-06 -389.24497 0 1483700 -389.24497 -389.24497 2.0982365e-09 1.2575772e-08 -4.9521611e-09 -1.3289011e-09 -389.24497 0 1483774 -389.24497 -389.24497 1.3847778e-09 5.2348345e-09 -1.023289e-09 -5.7212104e-11 -389.24497 0 Loop time of 0.822359 on 1 procs for 1094 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237310026 -389.244972748 -389.244972748 Force two-norm initial, final = 0.950521 7.6141e-12 Force max component initial, final = 0.881091 6.21926e-12 Final line search alpha, max atom move = 1 6.21926e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68193 | 0.68193 | 0.68193 | 0.0 | 82.92 Neigh | 0.029678 | 0.029678 | 0.029678 | 0.0 | 3.61 Comm | 0.026853 | 0.026853 | 0.026853 | 0.0 | 3.27 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.03 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.13 Other | | 0.08258 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483774 -389.3412 -389.3412 -254.3199 -112.58977 -72.798284 -577.57165 -389.3412 0 1483800 -389.34616 -389.34616 -139.84694 -148.00054 -135.78138 -135.7589 -389.34616 0 1483900 -389.34663 -389.34663 0.87507186 4.9345075 -2.2565923 -0.052699661 -389.34663 0 1484000 -389.34663 -389.34663 0.057292418 0.15457406 -0.069860873 0.087164071 -389.34663 0 1484100 -389.34663 -389.34663 -0.11527625 -0.1758145 -0.058088775 -0.11192546 -389.34663 0 1484200 -389.34663 -389.34663 0.0019768807 0.012104086 0.0015621458 -0.0077355898 -389.34663 0 1484300 -389.34663 -389.34663 0.00061218885 -0.0042918915 0.0050376943 0.0010907637 -389.34663 0 1484331 -389.34663 -389.34663 -7.5334082e-05 2.9367416e-05 -0.00017851085 -7.6858815e-05 -389.34663 0 Loop time of 0.429112 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341201274 -389.346631347 -389.346631347 Force two-norm initial, final = 0.748651 8.55481e-07 Force max component initial, final = 0.68628 2.1203e-07 Final line search alpha, max atom move = 1 2.1203e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35394 | 0.35394 | 0.35394 | 0.0 | 82.48 Neigh | 0.018249 | 0.018249 | 0.018249 | 0.0 | 4.25 Comm | 0.013875 | 0.013875 | 0.013875 | 0.0 | 3.23 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.13 Other | | 0.04236 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484331 -389.42377 -389.42377 -202.15357 -65.515235 -115.22326 -425.72221 -389.42377 0 1484400 -389.42725 -389.42725 -35.436922 -44.68114 -29.557674 -32.071953 -389.42725 0 1484500 -389.42731 -389.42731 0.4324104 0.11925778 0.81327713 0.36469627 -389.42731 0 1484600 -389.42731 -389.42731 1.2011824 0.80989178 0.69250425 2.1011512 -389.42731 0 1484700 -389.42731 -389.42731 0.26028713 0.29665078 0.43954408 0.044666534 -389.42731 0 1484800 -389.42731 -389.42731 0.081936403 0.082888865 0.037829415 0.12509093 -389.42731 0 1484900 -389.42731 -389.42731 0.11966845 0.29676485 0.081458381 -0.019217866 -389.42731 0 1485000 -389.42731 -389.42731 0.060806581 0.055961396 0.055568272 0.070890076 -389.42731 0 1485100 -389.42731 -389.42731 0.00093388903 -0.00044268689 0.002829808 0.00041454602 -389.42731 0 1485200 -389.42731 -389.42731 8.8907546e-05 0.00067847254 0.00030555411 -0.00071730401 -389.42731 0 1485300 -389.42731 -389.42731 0.00013843621 0.00015595662 0.00013902445 0.00012032755 -389.42731 0 1485330 -389.42731 -389.42731 1.7115223e-07 9.0176573e-07 5.7534569e-08 -4.4584362e-07 -389.42731 0 Loop time of 0.749501 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423770747 -389.427312598 -389.427312598 Force two-norm initial, final = 0.568609 3.35545e-09 Force max component initial, final = 0.505658 1.07058e-09 Final line search alpha, max atom move = 1 1.07058e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62008 | 0.62008 | 0.62008 | 0.0 | 82.73 Neigh | 0.030445 | 0.030445 | 0.030445 | 0.0 | 4.06 Comm | 0.02417 | 0.02417 | 0.02417 | 0.0 | 3.22 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.13 Other | | 0.07365 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485330 -389.47931 -389.47931 -120.67891 -13.102901 -128.27328 -220.66055 -389.47931 0 1485400 -389.48083 -389.48083 -5.0135896 -15.808028 -17.365858 18.133117 -389.48083 0 1485500 -389.48085 -389.48085 1.6284651 1.6609949 1.2079162 2.0164841 -389.48085 0 1485600 -389.48085 -389.48085 -0.07816544 -0.1222153 -0.010433297 -0.10184772 -389.48085 0 1485700 -389.48085 -389.48085 -0.0019119956 -0.022802628 0.0054281278 0.011638514 -389.48085 0 1485800 -389.48085 -389.48085 -7.5073828e-05 0.0012214087 0.00092939674 -0.0023760269 -389.48085 0 1485900 -389.48085 -389.48085 0.0061006356 0.0047749185 0.0065482485 0.0069787399 -389.48085 0 1486000 -389.48085 -389.48085 -0.00034819273 -0.00047139262 -0.00034166939 -0.00023151619 -389.48085 0 1486100 -389.48085 -389.48085 -8.8010917e-06 -0.00010560179 5.8695899e-05 2.0502621e-05 -389.48085 0 1486200 -389.48085 -389.48085 5.281813e-09 4.9251083e-07 -2.9204003e-07 -1.8462535e-07 -389.48085 0 1486300 -389.48085 -389.48085 4.4512144e-09 3.1791616e-09 5.7556834e-09 4.4187982e-09 -389.48085 0 1486330 -389.48085 -389.48085 5.3431804e-11 -1.3117372e-09 3.734469e-10 1.0985857e-09 -389.48085 0 Loop time of 0.743817 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479314581 -389.480849134 -389.480849134 Force two-norm initial, final = 0.333976 3.05895e-12 Force max component initial, final = 0.262012 1.55701e-12 Final line search alpha, max atom move = 1 1.55701e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61647 | 0.61647 | 0.61647 | 0.0 | 82.88 Neigh | 0.029097 | 0.029097 | 0.029097 | 0.0 | 3.91 Comm | 0.024024 | 0.024024 | 0.024024 | 0.0 | 3.23 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.14 Other | | 0.07299 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486330 -389.50411 -389.50411 -72.399676 27.379327 -92.926899 -151.65146 -389.50411 0 1486400 -389.50439 -389.50439 2.3131653 3.0837732 1.0388688 2.8168541 -389.50439 0 1486500 -389.50439 -389.50439 1.2454374 1.5110297 -0.064423244 2.2897056 -389.50439 0 1486600 -389.50439 -389.50439 1.2613624 0.95495073 2.2200596 0.60907688 -389.50439 0 1486700 -389.5044 -389.5044 3.4479254 6.1130656 5.3046523 -1.0739418 -389.5044 0 1486800 -389.5044 -389.5044 -0.013678767 -0.028086936 0.013071416 -0.026020781 -389.5044 0 1486900 -389.5044 -389.5044 -6.227483e-05 -0.00097146509 4.8132126e-05 0.00073650847 -389.5044 0 1487000 -389.5044 -389.5044 -7.0236765e-07 2.4658222e-05 -1.2990167e-05 -1.3775158e-05 -389.5044 0 1487040 -389.5044 -389.5044 9.0430113e-08 2.2181829e-07 3.2470363e-07 -2.7523158e-07 -389.5044 0 Loop time of 0.547455 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504113995 -389.504396892 -389.504396892 Force two-norm initial, final = 0.219982 2.82375e-09 Force max component initial, final = 0.180034 5.96227e-10 Final line search alpha, max atom move = 1 5.96227e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46346 | 0.46346 | 0.46346 | 0.0 | 84.66 Neigh | 0.0096626 | 0.0096626 | 0.0096626 | 0.0 | 1.77 Comm | 0.017112 | 0.017112 | 0.017112 | 0.0 | 3.13 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.14 Other | | 0.05633 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487040 -389.49351 -389.49351 37.639406 87.638986 -29.54468 54.823912 -389.49351 0 1487100 -389.49384 -389.49384 2.2593497 3.2713621 0.63755042 2.8691367 -389.49384 0 1487200 -389.49385 -389.49385 0.97259773 1.375293 1.5433864 -0.00088626324 -389.49385 0 1487300 -389.49385 -389.49385 0.67561602 0.68695683 0.44628287 0.89360835 -389.49385 0 1487400 -389.49385 -389.49385 0.22506088 0.035036373 0.12102267 0.51912361 -389.49385 0 1487500 -389.49385 -389.49385 -0.14624974 0.086168761 -0.26774421 -0.25717378 -389.49385 0 1487600 -389.49385 -389.49385 0.0060929629 -0.057776289 0.13459781 -0.05854263 -389.49385 0 1487700 -389.49385 -389.49385 0.034521197 0.016065027 0.021646382 0.065852183 -389.49385 0 1487745 -389.49385 -389.49385 -0.027998284 -0.028963113 -0.028192139 -0.0268396 -389.49385 0 Loop time of 0.511442 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493513812 -389.493846528 -389.493846528 Force two-norm initial, final = 0.147746 6.85868e-05 Force max component initial, final = 0.104031 3.43799e-05 Final line search alpha, max atom move = 1 3.43799e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43687 | 0.43687 | 0.43687 | 0.0 | 85.42 Neigh | 0.0056489 | 0.0056489 | 0.0056489 | 0.0 | 1.10 Comm | 0.016164 | 0.016164 | 0.016164 | 0.0 | 3.16 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.14 Other | | 0.0519 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487745 -389.45367 -389.45367 85.195562 59.122718 22.353482 174.11049 -389.45367 0 1487800 -389.45475 -389.45475 0.98149761 0.9001057 -0.76040514 2.8047923 -389.45475 0 1487900 -389.45476 -389.45476 0.48327 -0.041302056 1.3289978 0.16211426 -389.45476 0 1488000 -389.45476 -389.45476 0.59892234 0.76055038 0.89369672 0.14251992 -389.45476 0 1488100 -389.45476 -389.45476 0.022333911 -0.24475303 0.16725767 0.14449709 -389.45476 0 1488200 -389.45476 -389.45476 0.00086020584 -0.00098067236 0.0038028606 -0.00024157075 -389.45476 0 1488300 -389.45476 -389.45476 0.00045180423 -0.00089129646 0.00052793241 0.0017187767 -389.45476 0 1488400 -389.45476 -389.45476 5.9878158e-05 1.7584288e-05 6.3982407e-05 9.8067778e-05 -389.45476 0 1488500 -389.45476 -389.45476 9.2201523e-08 1.233686e-07 4.5857027e-08 1.0737894e-07 -389.45476 0 1488600 -389.45476 -389.45476 6.6753662e-08 8.1754649e-08 4.1508822e-08 7.6997515e-08 -389.45476 0 1488700 -389.45476 -389.45476 -1.332697e-08 -1.3006786e-08 -1.3043095e-08 -1.3931029e-08 -389.45476 0 1488772 -389.45476 -389.45476 3.1885764e-09 3.9283521e-09 1.6355534e-09 4.0018236e-09 -389.45476 0 Loop time of 0.730387 on 1 procs for 1027 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453667975 -389.454760097 -389.454760097 Force two-norm initial, final = 0.257098 7.41418e-12 Force max component initial, final = 0.206688 4.75052e-12 Final line search alpha, max atom move = 1 4.75052e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6163 | 0.6163 | 0.6163 | 0.0 | 84.38 Neigh | 0.015747 | 0.015747 | 0.015747 | 0.0 | 2.16 Comm | 0.023399 | 0.023399 | 0.023399 | 0.0 | 3.20 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.13 Other | | 0.07379 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488772 -389.39223 -389.39223 146.2711 31.450134 73.377713 333.98546 -389.39223 0 1488800 -389.39423 -389.39423 -19.224746 -40.795018 -33.498235 16.619016 -389.39423 0 1488900 -389.39432 -389.39432 -0.2415683 -0.03432636 0.096667987 -0.78704653 -389.39432 0 1489000 -389.39432 -389.39432 -0.20036127 0.72865163 -1.3689495 0.039214049 -389.39432 0 1489100 -389.39432 -389.39432 -0.031721681 -0.038454696 -0.019399281 -0.037311067 -389.39432 0 1489169 -389.39432 -389.39432 0.004397357 0.0049600253 0.0048565529 0.0033754927 -389.39432 0 Loop time of 0.330305 on 1 procs for 397 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392230952 -389.394324383 -389.394324383 Force two-norm initial, final = 0.44405 1.09228e-05 Force max component initial, final = 0.396524 5.8905e-06 Final line search alpha, max atom move = 1 5.8905e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2599 | 0.2599 | 0.2599 | 0.0 | 78.68 Neigh | 0.026405 | 0.026405 | 0.026405 | 0.0 | 7.99 Comm | 0.01149 | 0.01149 | 0.01149 | 0.0 | 3.48 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.11 Other | | 0.03206 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489169 -389.31835 -389.31835 182.81707 12.213371 98.818441 437.4194 -389.31835 0 1489200 -389.32108 -389.32108 -28.091119 -33.211055 -14.231861 -36.83044 -389.32108 0 1489300 -389.32125 -389.32125 -0.23488248 1.0024048 -1.0006589 -0.70639333 -389.32125 0 1489400 -389.32125 -389.32125 0.6994311 0.81086177 0.75586678 0.53156477 -389.32125 0 1489500 -389.32125 -389.32125 -0.099538634 -0.40511628 -0.014526128 0.12102651 -389.32125 0 1489600 -389.32125 -389.32125 0.37286446 0.40271191 0.31858176 0.3972997 -389.32125 0 1489700 -389.32125 -389.32125 -3.696397e-06 0.00023568397 6.1356865e-05 -0.00030813002 -389.32125 0 1489800 -389.32125 -389.32125 3.6215575e-05 1.3009854e-05 4.0705129e-05 5.4931741e-05 -389.32125 0 1489870 -389.32125 -389.32125 -9.756462e-08 1.4051785e-07 -8.2422215e-08 -3.5078949e-07 -389.32125 0 Loop time of 0.549066 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318349739 -389.321245557 -389.321245557 Force two-norm initial, final = 0.568865 1.7256e-09 Force max component initial, final = 0.51943 4.16516e-10 Final line search alpha, max atom move = 1 4.16516e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44284 | 0.44284 | 0.44284 | 0.0 | 80.65 Neigh | 0.032984 | 0.032984 | 0.032984 | 0.0 | 6.01 Comm | 0.018624 | 0.018624 | 0.018624 | 0.0 | 3.39 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.12 Other | | 0.0538 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 92 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489870 -389.24214 -389.24214 188.73033 -1.1107619 102.30271 464.99903 -389.24214 0 1489900 -389.24494 -389.24494 -39.131808 -16.960531 -58.9585 -41.476394 -389.24494 0 1490000 -389.24512 -389.24512 -0.249102 -0.2738738 -0.26960583 -0.20382637 -389.24512 0 1490100 -389.24512 -389.24512 0.29672496 -0.14498076 0.59478404 0.4403716 -389.24512 0 1490200 -389.24512 -389.24512 0.72409733 0.38372923 0.69238573 1.096177 -389.24512 0 1490300 -389.24512 -389.24512 0.10703505 0.18541274 0.072181669 0.063510746 -389.24512 0 1490400 -389.24512 -389.24512 0.12851534 -0.184837 0.35206519 0.21831783 -389.24512 0 1490500 -389.24512 -389.24512 0.051449078 0.082524755 -0.067822224 0.1396447 -389.24512 0 1490600 -389.24512 -389.24512 -0.018833646 -0.062610603 0.038396121 -0.032286455 -389.24512 0 1490700 -389.24512 -389.24512 -0.0057815686 -0.0068252846 -0.0051544076 -0.0053650136 -389.24512 0 1490800 -389.24512 -389.24512 -9.3013574e-05 5.8172919e-05 -8.950964e-05 -0.000247704 -389.24512 0 1490900 -389.24512 -389.24512 1.0267226e-07 1.5139723e-06 5.0027597e-06 -6.2087152e-06 -389.24512 0 1491000 -389.24512 -389.24512 1.557352e-08 4.1324909e-08 -4.1607848e-08 4.7003498e-08 -389.24512 0 1491100 -389.24512 -389.24512 2.4459801e-09 5.3083042e-08 -5.5804529e-08 1.0059427e-08 -389.24512 0 1491149 -389.24512 -389.24512 2.1875563e-08 4.2689452e-08 1.7782731e-08 5.1545053e-09 -389.24512 0 Loop time of 0.93752 on 1 procs for 1279 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24214012 -389.245120286 -389.245120286 Force two-norm initial, final = 0.599225 5.59571e-11 Force max component initial, final = 0.552327 5.07262e-11 Final line search alpha, max atom move = 1 5.07262e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79767 | 0.79767 | 0.79767 | 0.0 | 85.08 Neigh | 0.014328 | 0.014328 | 0.014328 | 0.0 | 1.53 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 3.15 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.03 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.13 Other | | 0.09452 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 45 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491149 -389.30932 -389.30932 -112.16421 -13.242634 -7.2142971 -316.03569 -389.30932 0 1491200 -389.31089 -389.31089 -2.1661584 -1.154043 -3.2866907 -2.0577416 -389.31089 0 1491300 -389.31093 -389.31093 1.4848983 1.3130623 2.1041673 1.0374653 -389.31093 0 1491400 -389.31093 -389.31093 -0.37020493 -0.72656332 0.80604313 -1.1900946 -389.31093 0 1491500 -389.31093 -389.31093 -0.14325878 -0.062052077 -0.27742433 -0.090299937 -389.31093 0 1491600 -389.31093 -389.31093 -0.13614516 -0.06670087 -0.13011552 -0.21161909 -389.31093 0 1491700 -389.31093 -389.31093 0.065394061 -0.025346951 0.089041006 0.13248813 -389.31093 0 1491800 -389.31093 -389.31093 -0.028836326 -0.0048757687 -0.037815169 -0.04381804 -389.31093 0 1491900 -389.31093 -389.31093 -0.0012565101 -0.001944925 -0.0012093545 -0.00061525098 -389.31093 0 1492000 -389.31093 -389.31093 5.3756262e-06 5.9967225e-06 8.7206458e-06 1.4095103e-06 -389.31093 0 1492100 -389.31093 -389.31093 1.1502221e-08 9.4402126e-09 7.2104439e-09 1.7856006e-08 -389.31093 0 1492107 -389.31093 -389.31093 7.1888224e-09 -2.5752229e-06 1.7397969e-06 8.5699244e-07 -389.31093 0 Loop time of 0.7451 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 = -389.309317769 -389.310934643 -389.310934643 Force two-norm initial, final = 0.400039 3.83849e-09 Force max component initial, final = 0.375495 3.05902e-09 Final line search alpha, max atom move = 1 3.05902e-09 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62507 | 0.62507 | 0.62507 | 0.0 | 83.89 Neigh | 0.019493 | 0.019493 | 0.019493 | 0.0 | 2.62 Comm | 0.023557 | 0.023557 | 0.023557 | 0.0 | 3.16 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.14 Other | | 0.07579 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492107 -389.24224 -389.24224 128.8701 -45.919261 68.572729 363.95682 -389.24224 0 1492200 -389.24405 -389.24405 -1.9663875 -2.2180251 1.7617783 -5.4429157 -389.24405 0 1492300 -389.24406 -389.24406 1.0062414 1.4716006 0.49975921 1.0473643 -389.24406 0 1492400 -389.24406 -389.24406 0.54713144 0.82808674 -0.24035469 1.0536623 -389.24406 0 1492500 -389.24406 -389.24406 -0.2077667 0.34086955 -0.53424755 -0.42992211 -389.24406 0 1492542 -389.24406 -389.24406 -0.056069882 -0.052981666 -0.072065935 -0.043162044 -389.24406 0 Loop time of 0.331783 on 1 procs for 435 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242237594 -389.244058341 -389.244058341 Force two-norm initial, final = 0.468877 0.000133484 Force max component initial, final = 0.432347 8.5628e-05 Final line search alpha, max atom move = 1 8.5628e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2628 | 0.2628 | 0.2628 | 0.0 | 79.21 Neigh | 0.026051 | 0.026051 | 0.026051 | 0.0 | 7.85 Comm | 0.011272 | 0.011272 | 0.011272 | 0.0 | 3.40 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.13 Other | | 0.03114 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 69 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492542 -389.18421 -389.18421 120.46698 -15.551854 55.749695 321.2031 -389.18421 0 1492600 -389.18553 -389.18553 37.513888 38.126834 3.3123322 71.102496 -389.18553 0 1492700 -389.18557 -389.18557 -3.545724 -5.3371705 -1.3673126 -3.9326889 -389.18557 0 1492800 -389.18557 -389.18557 -1.0779244 -1.3496124 -1.804813 -0.079347901 -389.18557 0 1492900 -389.18557 -389.18557 -0.18709095 -0.51002233 0.16063849 -0.21188901 -389.18557 0 1493000 -389.18557 -389.18557 0.024134713 -0.020694841 0.09356528 -0.00046629948 -389.18557 0 1493100 -389.18557 -389.18557 -0.019819465 -0.015045414 -0.0038882941 -0.040524686 -389.18557 0 1493200 -389.18557 -389.18557 0.016367162 0.012273235 0.0057607452 0.031067506 -389.18557 0 1493300 -389.18557 -389.18557 -0.0013334553 -0.0013893324 -0.0013223532 -0.0012886802 -389.18557 0 1493400 -389.18557 -389.18557 -3.6493123e-06 -3.2812413e-06 -4.1289398e-06 -3.5377558e-06 -389.18557 0 1493500 -389.18557 -389.18557 1.6269148e-08 -2.4314227e-08 5.8473263e-08 1.464841e-08 -389.18557 0 1493593 -389.18557 -389.18557 1.4365348e-10 -4.6233188e-09 -1.5002337e-09 6.5545129e-09 -389.18557 0 Loop time of 0.804182 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.184212242 -389.185574139 -389.185574139 Force two-norm initial, final = 0.40885 1.18083e-11 Force max component initial, final = 0.381637 7.787e-12 Final line search alpha, max atom move = 1 7.787e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66905 | 0.66905 | 0.66905 | 0.0 | 83.20 Neigh | 0.027833 | 0.027833 | 0.027833 | 0.0 | 3.46 Comm | 0.025663 | 0.025663 | 0.025663 | 0.0 | 3.19 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.14 Other | | 0.08036 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493593 -389.13903 -389.13903 117.84672 30.538743 40.252064 282.74935 -389.13903 0 1493600 -389.13969 -389.13969 -0.79811063 -1.6113269 -3.8536036 3.0705986 -389.13969 0 1493700 -389.14 -389.14 1.2838481 0.66888006 2.1966425 0.98602169 -389.14 0 1493800 -389.14 -389.14 0.742286 0.9216009 0.91321131 0.39204578 -389.14 0 1493900 -389.14 -389.14 -0.83114802 -0.77643937 1.5476483 -3.264653 -389.14 0 1494000 -389.14 -389.14 0.19656643 0.17758064 0.18087461 0.23124404 -389.14 0 1494100 -389.14 -389.14 -0.0016312513 0.00096065984 0.017601483 -0.023455897 -389.14 0 1494200 -389.14 -389.14 -0.0015961724 -0.0020436864 -0.0027027325 -4.2098309e-05 -389.14 0 1494275 -389.14 -389.14 0.00074012869 0.00099546673 0.0024264983 -0.001201579 -389.14 0 Loop time of 0.508793 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.139029824 -389.140003948 -389.140003948 Force two-norm initial, final = 0.357894 3.58591e-06 Force max component initial, final = 0.336014 2.88437e-06 Final line search alpha, max atom move = 1 2.88437e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42364 | 0.42364 | 0.42364 | 0.0 | 83.26 Neigh | 0.017586 | 0.017586 | 0.017586 | 0.0 | 3.46 Comm | 0.016202 | 0.016202 | 0.016202 | 0.0 | 3.18 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.13 Other | | 0.05058 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494275 -389.10469 -389.10469 66.20928 -29.941662 5.1356959 223.43381 -389.10469 0 1494300 -389.10521 -389.10521 -48.525513 -59.107954 -58.034338 -28.434247 -389.10521 0 1494400 -389.10525 -389.10525 0.25218331 3.903701 -2.248679 -0.89847208 -389.10525 0 1494500 -389.10525 -389.10525 0.307434 0.30786526 0.39477155 0.2196652 -389.10525 0 1494600 -389.10525 -389.10525 -0.28102972 -0.60821888 -0.096021755 -0.13884854 -389.10525 0 1494656 -389.10525 -389.10525 0.029565973 0.031024497 0.026852847 0.030820576 -389.10525 0 Loop time of 0.293903 on 1 procs for 381 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.104690961 -389.10524959 -389.10524959 Force two-norm initial, final = 0.279046 7.19329e-05 Force max component initial, final = 0.265572 3.68812e-05 Final line search alpha, max atom move = 1 3.68812e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23264 | 0.23264 | 0.23264 | 0.0 | 79.15 Neigh | 0.02304 | 0.02304 | 0.02304 | 0.0 | 7.84 Comm | 0.0099924 | 0.0099924 | 0.0099924 | 0.0 | 3.40 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.12 Other | | 0.02781 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 67 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494656 -389.08152 -389.08152 128.50301 137.77293 15.861444 231.87465 -389.08152 0 1494700 -389.08201 -389.08201 7.4144358 11.933485 2.8288611 7.4809616 -389.08201 0 1494800 -389.08204 -389.08204 0.22893342 0.23553324 0.2210127 0.23025431 -389.08204 0 1494900 -389.08204 -389.08204 -0.082612365 -0.02642079 0.26203112 -0.48344742 -389.08204 0 1495000 -389.08204 -389.08204 0.0072753813 0.0020342656 -0.028978615 0.048770494 -389.08204 0 1495100 -389.08204 -389.08204 -0.017235818 -0.012848476 -0.012114172 -0.026744807 -389.08204 0 1495200 -389.08204 -389.08204 6.8569996e-05 7.1096125e-05 6.5452959e-05 6.9160903e-05 -389.08204 0 1495300 -389.08204 -389.08204 -1.0792719e-05 4.5029592e-06 -3.7516763e-05 6.3564706e-07 -389.08204 0 1495400 -389.08204 -389.08204 2.0843776e-08 2.1909253e-07 -1.4836021e-07 -8.2009897e-09 -389.08204 0 1495442 -389.08204 -389.08204 2.4362639e-08 2.4128196e-08 2.8776041e-08 2.0183679e-08 -389.08204 0 Loop time of 0.563726 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081515361 -389.082043986 -389.082043986 Force two-norm initial, final = 0.328319 5.56251e-11 Force max component initial, final = 0.275637 3.42186e-11 Final line search alpha, max atom move = 1 3.42186e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47655 | 0.47655 | 0.47655 | 0.0 | 84.54 Neigh | 0.011345 | 0.011345 | 0.011345 | 0.0 | 2.01 Comm | 0.017989 | 0.017989 | 0.017989 | 0.0 | 3.19 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.13 Other | | 0.05696 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495442 -389.07162 -389.07162 93.527805 93.570848 10.187521 176.82505 -389.07162 0 1495500 -389.07184 -389.07184 -1.0766852 0.29608532 -2.6821273 -0.84401355 -389.07184 0 1495600 -389.07185 -389.07185 0.83166584 1.5081592 0.65961525 0.32722307 -389.07185 0 1495700 -389.07185 -389.07185 0.057713785 0.071401876 0.091183818 0.010555661 -389.07185 0 1495800 -389.07185 -389.07185 -0.32499645 -0.39207832 -0.3448907 -0.23802033 -389.07185 0 1495900 -389.07185 -389.07185 0.0017520752 0.0031953079 0.0061075042 -0.0040465865 -389.07185 0 1495957 -389.07185 -389.07185 -0.00092487056 0.0014244889 -0.0066541453 0.0024550447 -389.07185 0 Loop time of 0.381603 on 1 procs for 515 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.071623775 -389.071851334 -389.071851334 Force two-norm initial, final = 0.240698 9.74972e-06 Force max component initial, final = 0.210239 7.9135e-06 Final line search alpha, max atom move = 1 7.9135e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31551 | 0.31551 | 0.31551 | 0.0 | 82.68 Neigh | 0.015547 | 0.015547 | 0.015547 | 0.0 | 4.07 Comm | 0.012356 | 0.012356 | 0.012356 | 0.0 | 3.24 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.13 Other | | 0.03758 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495957 -389.07125 -389.07125 -9.6922965 -98.57296 -10.652765 80.148835 -389.07125 0 1496000 -389.0713 -389.0713 0.024610214 -2.9396727 2.9241599 0.089343421 -389.0713 0 1496100 -389.07131 -389.07131 -0.31372563 -0.53645795 -0.47336965 0.068650703 -389.07131 0 1496200 -389.07131 -389.07131 -0.36638524 -0.56373059 -0.24139507 -0.29403006 -389.07131 0 1496300 -389.07131 -389.07131 -0.29132889 -0.16371199 -0.33577595 -0.37449873 -389.07131 0 1496400 -389.07131 -389.07131 0.052075869 0.056286353 0.047926367 0.052014888 -389.07131 0 1496500 -389.07131 -389.07131 0.00019796154 -0.00054058312 0.0013332466 -0.00019877889 -389.07131 0 1496600 -389.07131 -389.07131 1.070952e-05 7.0349849e-05 -2.4616201e-05 -1.3605087e-05 -389.07131 0 1496610 -389.07131 -389.07131 3.8525312e-07 -1.2448877e-06 6.4951e-07 1.751137e-06 -389.07131 0 Loop time of 0.511449 on 1 procs for 653 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 = -389.071245783 -389.071306491 -389.071306491 Force two-norm initial, final = 0.153069 8.919e-09 Force max component initial, final = 0.117217 2.74737e-09 Final line search alpha, max atom move = 1 2.74737e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43474 | 0.43474 | 0.43474 | 0.0 | 85.00 Neigh | 0.007715 | 0.007715 | 0.007715 | 0.0 | 1.51 Comm | 0.015882 | 0.015882 | 0.015882 | 0.0 | 3.11 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.13 Other | | 0.0523 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496610 -389.08364 -389.08364 -21.002873 -107.34911 -4.0354542 48.375947 -389.08364 0 1496700 -389.08378 -389.08378 2.5926067 2.8135623 2.4731801 2.4910776 -389.08378 0 1496800 -389.08378 -389.08378 -0.092062201 -0.11605753 -0.20725262 0.047123546 -389.08378 0 1496900 -389.08378 -389.08378 0.0020417712 -0.015072488 0.070601551 -0.049403749 -389.08378 0 1497000 -389.08378 -389.08378 -0.0024091223 -0.0031942748 -0.0029805169 -0.0010525753 -389.08378 0 1497100 -389.08378 -389.08378 -8.9487878e-05 -0.0010564952 0.00014601501 0.00064201656 -389.08378 0 1497149 -389.08378 -389.08378 1.7101923e-05 3.1767188e-05 5.5581992e-06 1.3980381e-05 -389.08378 0 Loop time of 0.386865 on 1 procs for 539 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 = -389.08363958 -389.083775517 -389.083775517 Force two-norm initial, final = 0.147502 4.9851e-08 Force max component initial, final = 0.127653 3.77807e-08 Final line search alpha, max atom move = 1 3.77807e-08 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32934 | 0.32934 | 0.32934 | 0.0 | 85.13 Neigh | 0.0067649 | 0.0067649 | 0.0067649 | 0.0 | 1.75 Comm | 0.011979 | 0.011979 | 0.011979 | 0.0 | 3.10 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.13 Other | | 0.03817 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497149 -389.10768 -389.10768 49.162316 60.290546 12.992965 74.203436 -389.10768 0 1497200 -389.10784 -389.10784 -0.33208292 -0.49055287 0.23461279 -0.74030868 -389.10784 0 1497300 -389.10784 -389.10784 -0.14696027 -0.23306093 -0.13309952 -0.074720361 -389.10784 0 1497400 -389.10784 -389.10784 -0.044459761 -0.047800457 -0.041192798 -0.044386027 -389.10784 0 1497438 -389.10784 -389.10784 -0.0022395461 -0.001916748 -0.0018411273 -0.0029607632 -389.10784 0 Loop time of 0.214018 on 1 procs for 289 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 = -389.107681504 -389.10784346 -389.10784346 Force two-norm initial, final = 0.125663 5.07534e-06 Force max component initial, final = 0.0882363 3.52063e-06 Final line search alpha, max atom move = 1 3.52063e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18243 | 0.18243 | 0.18243 | 0.0 | 85.24 Neigh | 0.0032089 | 0.0032089 | 0.0032089 | 0.0 | 1.50 Comm | 0.0065143 | 0.0065143 | 0.0065143 | 0.0 | 3.04 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.15 Other | | 0.0215 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497438 -389.14247 -389.14247 -53.097893 -23.669177 -32.335997 -103.28851 -389.14247 0 1497500 -389.14291 -389.14291 0.015571648 0.30530518 -0.40283276 0.14424253 -389.14291 0 1497600 -389.14291 -389.14291 0.074038809 0.089927979 0.090287016 0.041901433 -389.14291 0 1497700 -389.14291 -389.14291 0.0020404651 0.0020587784 0.0017911551 0.0022714619 -389.14291 0 1497800 -389.14291 -389.14291 -0.00017965667 0.0030718621 0.0044740628 -0.0080848949 -389.14291 0 1497900 -389.14291 -389.14291 -1.5801464e-05 -3.2073502e-05 6.7784259e-06 -2.2109316e-05 -389.14291 0 1498000 -389.14291 -389.14291 -1.6023882e-07 -1.5354143e-07 -9.4480468e-08 -2.3269456e-07 -389.14291 0 1498097 -389.14291 -389.14291 4.3265721e-09 6.8281875e-09 1.7255454e-08 -1.1103925e-08 -389.14291 0 Loop time of 0.499402 on 1 procs for 659 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.142470052 -389.142912677 -389.142912677 Force two-norm initial, final = 0.154262 2.60009e-11 Force max component initial, final = 0.12283 2.05181e-11 Final line search alpha, max atom move = 1 2.05181e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42256 | 0.42256 | 0.42256 | 0.0 | 84.61 Neigh | 0.010331 | 0.010331 | 0.010331 | 0.0 | 2.07 Comm | 0.015529 | 0.015529 | 0.015529 | 0.0 | 3.11 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.14 Other | | 0.05016 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498097 -389.18826 -389.18826 -109.70866 -37.935071 -57.309511 -233.88139 -389.18826 0 1498100 -389.18836 -389.18836 157.38596 66.906085 94.383084 310.86872 -389.18836 0 1498200 -389.18922 -389.18922 -3.5300263 -3.1334464 -3.1059508 -4.3506818 -389.18922 0 1498300 -389.18922 -389.18922 -0.85752355 -0.83396656 -0.86100661 -0.87759748 -389.18922 0 1498400 -389.18922 -389.18922 -0.72806079 -0.1164626 -0.63957682 -1.4281429 -389.18922 0 1498500 -389.18922 -389.18922 -0.23589388 -0.21210021 -0.34299095 -0.15259047 -389.18922 0 1498600 -389.18922 -389.18922 -0.028175624 -0.0234715 -0.056202548 -0.0048528231 -389.18922 0 1498700 -389.18922 -389.18922 -0.013646125 -0.0223635 -0.0090129692 -0.0095619051 -389.18922 0 1498800 -389.18922 -389.18922 -0.0053020602 0.022647348 0.048387379 -0.086940908 -389.18922 0 1498858 -389.18922 -389.18922 -4.0751918e-05 0.00066849681 -0.00088377777 9.3025213e-05 -389.18922 0 Loop time of 0.57429 on 1 procs for 761 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188258653 -389.189221153 -389.189221153 Force two-norm initial, final = 0.308974 1.39787e-06 Force max component initial, final = 0.278107 1.0507e-06 Final line search alpha, max atom move = 1 1.0507e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47964 | 0.47964 | 0.47964 | 0.0 | 83.52 Neigh | 0.01927 | 0.01927 | 0.01927 | 0.0 | 3.36 Comm | 0.018183 | 0.018183 | 0.018183 | 0.0 | 3.17 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.13 Other | | 0.05631 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498858 -389.24074 -389.24074 -111.31336 -14.134703 -68.253804 -251.55157 -389.24074 0 1498900 -389.24193 -389.24193 -11.856043 -3.7271657 -12.158777 -19.682186 -389.24193 0 1499000 -389.24196 -389.24196 -0.49850459 -0.30470258 0.31842306 -1.5092342 -389.24196 0 1499100 -389.24196 -389.24196 -0.01268276 -0.026214311 -0.0028639372 -0.0089700302 -389.24196 0 1499200 -389.24196 -389.24196 -0.064247322 -0.082828158 -0.047081277 -0.062832531 -389.24196 0 1499300 -389.24196 -389.24196 0.00059037637 0.00041606304 0.00035235516 0.0010027109 -389.24196 0 1499400 -389.24196 -389.24196 4.4633734e-06 3.1576628e-05 9.4057886e-06 -2.7592297e-05 -389.24196 0 1499435 -389.24196 -389.24196 -7.8560848e-07 4.3333939e-07 3.9915896e-06 -6.7817544e-06 -389.24196 0 Loop time of 0.478113 on 1 procs for 577 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240736018 -389.241962905 -389.241962905 Force two-norm initial, final = 0.333262 2.35502e-08 Force max component initial, final = 0.29907 8.06314e-09 Final line search alpha, max atom move = 1 8.06314e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38798 | 0.38798 | 0.38798 | 0.0 | 81.15 Neigh | 0.026604 | 0.026604 | 0.026604 | 0.0 | 5.56 Comm | 0.015779 | 0.015779 | 0.015779 | 0.0 | 3.30 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.14 Other | | 0.04697 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499435 -389.29462 -389.29462 -191.72106 -70.858618 -81.0755 -423.22906 -389.29462 0 1499500 -389.29709 -389.29709 -22.546368 -29.033211 -19.242772 -19.36312 -389.29709 0 1499600 -389.29718 -389.29718 15.272649 14.194655 11.321814 20.301476 -389.29718 0 1499700 -389.29718 -389.29718 -0.19253444 -0.12282984 -0.82952536 0.37475189 -389.29718 0 1499800 -389.29718 -389.29718 0.058374576 0.1941799 0.072644068 -0.091700239 -389.29718 0 1499900 -389.29718 -389.29718 0.0042202862 0.085047817 -0.011345474 -0.061041484 -389.29718 0 1500000 -389.29718 -389.29718 -9.2936228e-06 -6.867357e-05 -0.00010253669 0.00014332939 -389.29718 0 1500024 -389.29718 -389.29718 -0.00030405045 -0.00094032684 0.0018928835 -0.0018647081 -389.29718 0 Loop time of 0.467415 on 1 procs for 589 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294618865 -389.297179535 -389.297179535 Force two-norm initial, final = 0.539016 3.4071e-06 Force max component initial, final = 0.503097 2.24909e-06 Final line search alpha, max atom move = 1 2.24909e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37942 | 0.37942 | 0.37942 | 0.0 | 81.17 Neigh | 0.025884 | 0.025884 | 0.025884 | 0.0 | 5.54 Comm | 0.01559 | 0.01559 | 0.01559 | 0.0 | 3.34 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.13 Other | | 0.0458 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500024 -389.35044 -389.35044 -217.34324 -87.69597 -86.992617 -477.34112 -389.35044 0 1500100 -389.35321 -389.35321 47.586402 48.939408 49.918248 43.901549 -389.35321 0 1500200 -389.35329 -389.35329 -0.12169855 -0.13088047 0.00071910993 -0.2349343 -389.35329 0 1500300 -389.35329 -389.35329 -0.014558831 0.016423123 -0.02663205 -0.033467567 -389.35329 0 1500400 -389.35329 -389.35329 0.040435906 0.037204846 0.052190162 0.031912709 -389.35329 0 1500500 -389.35329 -389.35329 8.9092581e-05 -0.0008843663 0.00020993526 0.00094170878 -389.35329 0 1500600 -389.35329 -389.35329 6.3432288e-06 -6.6395896e-06 1.126672e-05 1.4402556e-05 -389.35329 0 1500613 -389.35329 -389.35329 1.4319446e-08 -5.4130747e-08 2.130863e-07 -1.1599721e-07 -389.35329 0 Loop time of 0.443591 on 1 procs for 589 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 = -389.350444603 -389.353288886 -389.353288886 Force two-norm initial, final = 0.605684 1.53416e-09 Force max component initial, final = 0.567223 3.52981e-10 Final line search alpha, max atom move = 1 3.52981e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35759 | 0.35759 | 0.35759 | 0.0 | 80.61 Neigh | 0.028909 | 0.028909 | 0.028909 | 0.0 | 6.52 Comm | 0.014684 | 0.014684 | 0.014684 | 0.0 | 3.31 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.12 Other | | 0.04175 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500613 -389.39876 -389.39876 -152.8252 -64.08132 -69.136188 -325.2581 -389.39876 0 1500700 -389.40033 -389.40033 -0.8268059 -0.55620757 -0.93837929 -0.98583085 -389.40033 0 1500800 -389.40035 -389.40035 -1.2272383 -2.1392438 -1.3530379 -0.18943326 -389.40035 0 1500900 -389.40035 -389.40035 -0.61556925 -0.97867034 -0.053728745 -0.81430867 -389.40035 0 1501000 -389.40035 -389.40035 0.30178145 0.35746326 0.27622109 0.27165999 -389.40035 0 1501100 -389.40035 -389.40035 0.0062987056 0.0087107319 0.003816666 0.006368719 -389.40035 0 1501200 -389.40035 -389.40035 0.0002360511 0.0002701314 0.00021144437 0.00022657753 -389.40035 0 1501300 -389.40035 -389.40035 4.5607177e-06 3.5109147e-06 5.6839732e-06 4.4872653e-06 -389.40035 0 1501400 -389.40035 -389.40035 -1.0027433e-09 -4.2790381e-08 2.1471436e-08 1.8310715e-08 -389.40035 0 1501500 -389.40035 -389.40035 1.2073851e-08 1.3139825e-08 1.7297636e-08 5.7840925e-09 -389.40035 0 1501573 -389.40035 -389.40035 1.0678961e-09 -3.6090836e-10 2.916621e-09 6.479757e-10 -389.40035 0 Loop time of 0.732786 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398757497 -389.400350222 -389.400350222 Force two-norm initial, final = 0.421144 5.66973e-12 Force max component initial, final = 0.386367 3.4637e-12 Final line search alpha, max atom move = 1 3.4637e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61326 | 0.61326 | 0.61326 | 0.0 | 83.69 Neigh | 0.022328 | 0.022328 | 0.022328 | 0.0 | 3.05 Comm | 0.02338 | 0.02338 | 0.02338 | 0.0 | 3.19 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.13 Other | | 0.07272 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501573 -389.42835 -389.42835 -68.169931 -49.459628 -26.644354 -128.40581 -389.42835 0 1501600 -389.42882 -389.42882 -13.336107 0.54166108 -29.581694 -10.968289 -389.42882 0 1501700 -389.42885 -389.42885 -1.9811449 -1.2303373 -1.7039915 -3.0091058 -389.42885 0 1501800 -389.42885 -389.42885 -0.17850884 -0.3333905 -0.049582001 -0.15255402 -389.42885 0 1501900 -389.42885 -389.42885 -0.098245448 -0.00099998336 -0.1926496 -0.10108676 -389.42885 0 1502000 -389.42885 -389.42885 0.0074202284 -0.082413974 0.023671482 0.081003177 -389.42885 0 1502100 -389.42885 -389.42885 0.018178637 0.0060982491 -0.028774494 0.077212156 -389.42885 0 1502145 -389.42885 -389.42885 -0.014587913 -0.05114481 -0.011989119 0.01937019 -389.42885 0 Loop time of 0.442404 on 1 procs for 572 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 = -389.42834914 -389.428849273 -389.428849273 Force two-norm initial, final = 0.183449 8.50969e-05 Force max component initial, final = 0.152495 6.07324e-05 Final line search alpha, max atom move = 1 6.07324e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36949 | 0.36949 | 0.36949 | 0.0 | 83.52 Neigh | 0.014266 | 0.014266 | 0.014266 | 0.0 | 3.22 Comm | 0.013822 | 0.013822 | 0.013822 | 0.0 | 3.12 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.13 Other | | 0.04414 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502145 -389.4334 -389.4334 -41.635304 -63.510485 11.376674 -72.7721 -389.4334 0 1502200 -389.43349 -389.43349 1.0084373 -0.30608339 1.6141882 1.7172071 -389.43349 0 1502300 -389.43349 -389.43349 0.29103164 0.30526925 0.67553127 -0.10770559 -389.43349 0 1502400 -389.43349 -389.43349 0.11607196 0.11509226 0.25638055 -0.023256926 -389.43349 0 1502500 -389.43349 -389.43349 0.038787697 0.58117793 -0.74695802 0.28214319 -389.43349 0 1502600 -389.43349 -389.43349 0.0092204253 0.011819461 0.011646452 0.0041953632 -389.43349 0 1502700 -389.43349 -389.43349 0.00046916618 0.001748148 0.0050015139 -0.0053421633 -389.43349 0 1502800 -389.43349 -389.43349 8.6246489e-05 3.9099598e-05 0.00021038946 9.2504124e-06 -389.43349 0 1502900 -389.43349 -389.43349 -1.5815664e-07 -3.2516934e-06 4.4979094e-07 2.3274325e-06 -389.43349 0 1503000 -389.43349 -389.43349 1.1563348e-08 7.0898015e-08 -7.0654327e-09 -2.9142537e-08 -389.43349 0 1503100 -389.43349 -389.43349 -9.0612339e-08 -1.0701902e-08 -1.3132117e-07 -1.2981394e-07 -389.43349 0 1503129 -389.43349 -389.43349 -1.9037187e-08 -1.8979143e-08 -1.3674853e-08 -2.4457565e-08 -389.43349 0 Loop time of 0.770501 on 1 procs for 984 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433402547 -389.433492159 -389.433492159 Force two-norm initial, final = 0.117925 4.40841e-11 Force max component initial, final = 0.0864149 2.90432e-11 Final line search alpha, max atom move = 1 2.90432e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65922 | 0.65922 | 0.65922 | 0.0 | 85.56 Neigh | 0.0073838 | 0.0073838 | 0.0073838 | 0.0 | 0.96 Comm | 0.023672 | 0.023672 | 0.023672 | 0.0 | 3.07 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.13 Other | | 0.07902 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503129 -389.41167 -389.41167 24.632002 -5.7547453 59.735911 19.91484 -389.41167 0 1503200 -389.41199 -389.41199 -0.04558645 0.28090711 -0.78527469 0.36760824 -389.41199 0 1503300 -389.41199 -389.41199 -0.0029355512 -0.01014336 0.0022182168 -0.00088151041 -389.41199 0 1503394 -389.41199 -389.41199 -0.0054817594 -0.024918816 0.018317851 -0.0098443134 -389.41199 0 Loop time of 0.210618 on 1 procs for 265 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411668664 -389.41198622 -389.41198622 Force two-norm initial, final = 0.105394 4.00077e-05 Force max component initial, final = 0.0709287 2.95904e-05 Final line search alpha, max atom move = 1 2.95904e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18029 | 0.18029 | 0.18029 | 0.0 | 85.60 Neigh | 0.0017309 | 0.0017309 | 0.0017309 | 0.0 | 0.82 Comm | 0.0065355 | 0.0065355 | 0.0065355 | 0.0 | 3.10 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.14 Other | | 0.02172 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503394 -389.35939 -389.35939 181.54841 142.25134 121.97432 280.41957 -389.35939 0 1503400 -389.36113 -389.36113 4.8244761 9.6078598 12.624443 -7.7588744 -389.36113 0 1503500 -389.36145 -389.36145 -7.1725997 -7.4575394 -5.7871431 -8.2731165 -389.36145 0 1503600 -389.36145 -389.36145 -0.51029403 0.06092894 -1.120443 -0.47136801 -389.36145 0 1503700 -389.36145 -389.36145 -0.79561924 -0.87735055 -0.34199782 -1.1675094 -389.36145 0 1503800 -389.36145 -389.36145 0.0029945998 -0.1290955 0.040721199 0.097358102 -389.36145 0 1503900 -389.36145 -389.36145 0.020021072 0.023690629 0.0082585457 0.028114042 -389.36145 0 1504000 -389.36145 -389.36145 -0.00055310685 -0.0010407284 -6.0055854e-05 -0.00055853623 -389.36145 0 1504056 -389.36145 -389.36145 -5.8720585e-06 6.3889913e-05 -9.015603e-05 8.6499417e-06 -389.36145 0 Loop time of 0.499965 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 = -389.359387982 -389.36144849 -389.36144849 Force two-norm initial, final = 0.439344 1.44634e-07 Force max component initial, final = 0.332973 1.07063e-07 Final line search alpha, max atom move = 1 1.07063e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42058 | 0.42058 | 0.42058 | 0.0 | 84.12 Neigh | 0.013316 | 0.013316 | 0.013316 | 0.0 | 2.66 Comm | 0.015568 | 0.015568 | 0.015568 | 0.0 | 3.11 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.13 Other | | 0.04969 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504056 -389.28044 -389.28044 223.47906 117.65644 65.275842 487.50491 -389.28044 0 1504100 -389.28433 -389.28433 -2.3506036 1.8280997 -4.1436597 -4.7362509 -389.28433 0 1504200 -389.28441 -389.28441 -0.70718581 -0.78212886 -0.60922648 -0.73020209 -389.28441 0 1504300 -389.28442 -389.28442 -0.055496439 -0.011441784 0.015234774 -0.17028231 -389.28442 0 1504400 -389.28442 -389.28442 2.6448817e-05 -0.00010811472 -0.00045708428 0.00064454545 -389.28442 0 1504500 -389.28442 -389.28442 -8.2613717e-07 -2.0708417e-06 1.0382718e-06 -1.4458417e-06 -389.28442 0 1504600 -389.28442 -389.28442 2.2345155e-08 1.5366136e-08 2.2876829e-08 2.8792499e-08 -389.28442 0 1504660 -389.28442 -389.28442 -2.6929907e-09 -2.7798499e-09 -4.1027716e-09 -1.1963506e-09 -389.28442 0 Loop time of 0.513415 on 1 procs for 604 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280436549 -389.284415982 -389.284415982 Force two-norm initial, final = 0.648963 7.54555e-12 Force max component initial, final = 0.578994 4.87377e-12 Final line search alpha, max atom move = 1 4.87377e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41785 | 0.41785 | 0.41785 | 0.0 | 81.39 Neigh | 0.027022 | 0.027022 | 0.027022 | 0.0 | 5.26 Comm | 0.016526 | 0.016526 | 0.016526 | 0.0 | 3.22 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.13 Other | | 0.05123 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504660 -389.18002 -389.18002 314.66106 156.62302 108.03526 679.32489 -389.18002 0 1504700 -389.1862 -389.1862 -21.240587 -43.117626 -16.879186 -3.7249486 -389.1862 0 1504800 -389.18645 -389.18645 -13.496558 -18.70191 -8.4140221 -13.373741 -389.18645 0 1504900 -389.18646 -389.18646 -0.59589217 0.13464458 -0.53100316 -1.3913179 -389.18646 0 1505000 -389.18646 -389.18646 0.027108986 0.039922832 0.13925192 -0.097847798 -389.18646 0 1505100 -389.18646 -389.18646 -0.010536768 0.010445807 -0.085465919 0.043409808 -389.18646 0 1505200 -389.18646 -389.18646 -0.0011828536 -0.0010705046 -0.0012385979 -0.0012394581 -389.18646 0 1505300 -389.18646 -389.18646 -1.0259167e-05 -1.1628484e-05 -1.1809108e-05 -7.33991e-06 -389.18646 0 1505351 -389.18646 -389.18646 7.8008475e-06 2.5067671e-06 1.8418095e-05 2.4776805e-06 -389.18646 0 Loop time of 0.571575 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180020516 -389.186457113 -389.186457113 Force two-norm initial, final = 0.891193 2.23467e-08 Force max component initial, final = 0.807035 2.18876e-08 Final line search alpha, max atom move = 1 2.18876e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46241 | 0.46241 | 0.46241 | 0.0 | 80.90 Neigh | 0.033066 | 0.033066 | 0.033066 | 0.0 | 5.79 Comm | 0.018973 | 0.018973 | 0.018973 | 0.0 | 3.32 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.12 Other | | 0.05628 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505351 -389.06853 -389.06853 355.21076 161.53451 112.86458 791.23318 -389.06853 0 1505400 -389.07626 -389.07626 13.042643 35.942279 6.5080057 -3.3223551 -389.07626 0 1505500 -389.07667 -389.07667 1.5287344 0.51139303 0.043636603 4.0311735 -389.07667 0 1505600 -389.07668 -389.07668 -9.7386782 -9.3424335 -8.915449 -10.958152 -389.07668 0 1505700 -389.07668 -389.07668 0.0063099777 0.061573406 0.014118477 -0.05676195 -389.07668 0 1505800 -389.07668 -389.07668 0.0050144754 -0.0026242163 0.019466024 -0.0017983813 -389.07668 0 1505900 -389.07668 -389.07668 0.010346218 0.0073870115 0.013670366 0.0099812777 -389.07668 0 1506000 -389.07668 -389.07668 0.0039023183 0.0044922631 0.0032722277 0.003942464 -389.07668 0 1506100 -389.07668 -389.07668 0.0014983338 0.0055339046 -0.00035521945 -0.00068368368 -389.07668 0 1506142 -389.07668 -389.07668 8.791125e-05 -4.8017584e-05 -0.00014503672 0.00045678806 -389.07668 0 Loop time of 0.665037 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068529878 -389.076684791 -389.076684791 Force two-norm initial, final = 1.02287 5.74238e-07 Force max component initial, final = 0.940376 5.42817e-07 Final line search alpha, max atom move = 1 5.42817e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53075 | 0.53075 | 0.53075 | 0.0 | 79.81 Neigh | 0.04575 | 0.04575 | 0.04575 | 0.0 | 6.88 Comm | 0.022572 | 0.022572 | 0.022572 | 0.0 | 3.39 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.12 Other | | 0.06498 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506142 -388.956 -388.956 392.28995 208.68468 119.28248 848.90268 -388.956 0 1506200 -388.96531 -388.96531 -10.693272 -25.605929 14.703342 -21.177228 -388.96531 0 1506300 -388.96566 -388.96566 19.575037 28.265444 20.649799 9.809867 -388.96566 0 1506400 -388.96567 -388.96567 -2.0971262 -3.8572756 -1.7760702 -0.65803296 -388.96567 0 1506500 -388.96567 -388.96567 3.1698274 3.9894903 4.2555878 1.2644039 -388.96567 0 1506600 -388.96567 -388.96567 -0.055848439 -0.1348045 -0.0043282796 -0.028412536 -388.96567 0 1506700 -388.96567 -388.96567 -0.39467017 -0.35704978 -0.24893567 -0.57802506 -388.96567 0 1506800 -388.96567 -388.96567 -0.063731792 -0.12538516 -0.048409224 -0.017400991 -388.96567 0 1506900 -388.96567 -388.96567 -0.055989652 -0.060423301 -0.054078476 -0.05346718 -388.96567 0 1507000 -388.96567 -388.96567 -0.035616053 -0.047045545 -0.037204818 -0.022597794 -388.96567 0 1507100 -388.96567 -388.96567 -0.001607997 -0.0019696193 0.0022700292 -0.005124401 -388.96567 0 1507200 -388.96567 -388.96567 3.1689187e-05 0.00035378832 0.00070128395 -0.00096000471 -388.96567 0 1507300 -388.96567 -388.96567 1.2142839e-05 -0.00025225012 -0.00017080446 0.0004594831 -388.96567 0 1507400 -388.96567 -388.96567 -7.115125e-05 -7.5592778e-05 -6.808966e-05 -6.9771312e-05 -388.96567 0 1507500 -388.96567 -388.96567 -5.5187816e-07 2.0038273e-08 -4.9744572e-07 -1.178227e-06 -388.96567 0 1507600 -388.96567 -388.96567 -2.8737132e-08 -7.2030835e-08 1.8417755e-07 -1.9835811e-07 -388.96567 0 1507684 -388.96567 -388.96567 -2.5417515e-08 -2.1141546e-08 -2.5893351e-08 -2.9217647e-08 -388.96567 0 Loop time of 1.23099 on 1 procs for 1542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.955998401 -388.965673182 -388.965673182 Force two-norm initial, final = 1.09937 5.40778e-11 Force max component initial, final = 1.00944 3.47387e-11 Final line search alpha, max atom move = 1 3.47387e-11 Iterations, force evaluations = 1542 3084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 82.76 Neigh | 0.046183 | 0.046183 | 0.046183 | 0.0 | 3.75 Comm | 0.039992 | 0.039992 | 0.039992 | 0.0 | 3.25 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.03 Modify | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 0.14 Other | | 0.124 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507684 -388.85625 -388.85625 427.68895 298.10898 120.52883 864.42905 -388.85625 0 1507700 -388.86494 -388.86494 76.046677 120.3966 75.704106 32.039326 -388.86494 0 1507800 -388.86791 -388.86791 2.5167972 -14.829496 12.368278 10.011609 -388.86791 0 1507900 -388.86801 -388.86801 0.034907364 2.4395606 -2.9245676 0.58972905 -388.86801 0 1508000 -388.86801 -388.86801 1.7676318 1.8427215 2.0922099 1.3679639 -388.86801 0 1508100 -388.86801 -388.86801 0.74561383 1.9190568 1.1813455 -0.86356085 -388.86801 0 1508200 -388.86801 -388.86801 0.53552796 0.39610416 1.1616599 0.048819778 -388.86801 0 1508300 -388.86801 -388.86801 0.047249172 0.028898592 0.071231258 0.041617667 -388.86801 0 1508400 -388.86801 -388.86801 0.40571197 0.45310066 0.24212477 0.5219105 -388.86801 0 1508500 -388.86801 -388.86801 0.0040622201 0.0019162998 0.0076640959 0.0026062644 -388.86801 0 1508600 -388.86801 -388.86801 0.00086097345 0.00079172632 0.00057268975 0.0012185043 -388.86801 0 1508700 -388.86801 -388.86801 5.7818234e-05 6.3623689e-05 6.3865e-05 4.5966012e-05 -388.86801 0 1508800 -388.86801 -388.86801 8.5901364e-05 0.00010497667 7.275211e-05 7.9975315e-05 -388.86801 0 1508900 -388.86801 -388.86801 2.2073561e-09 -2.2448917e-08 9.3500127e-10 2.8135984e-08 -388.86801 0 1508905 -388.86801 -388.86801 5.0738019e-09 1.1408521e-08 -9.8955602e-09 1.3708445e-08 -388.86801 0 Loop time of 0.934037 on 1 procs for 1221 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.856246879 -388.868014814 -388.868014814 Force two-norm initial, final = 1.14064 2.47706e-11 Force max component initial, final = 1.02864 1.6312e-11 Final line search alpha, max atom move = 1 1.6312e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7795 | 0.7795 | 0.7795 | 0.0 | 83.45 Neigh | 0.030548 | 0.030548 | 0.030548 | 0.0 | 3.27 Comm | 0.029701 | 0.029701 | 0.029701 | 0.0 | 3.18 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.03 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.13 Other | | 0.09286 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508905 -388.78154 -388.78154 271.03432 190.12487 10.33091 612.64718 -388.78154 0 1509000 -388.78814 -388.78814 -1.6612354 -0.90037506 -4.923756 0.84042477 -388.78814 0 1509100 -388.78818 -388.78818 0.8295569 -0.059455787 2.5567797 -0.0086532684 -388.78818 0 1509200 -388.78818 -388.78818 -0.040890499 0.11543802 -0.049502637 -0.18860688 -388.78818 0 1509300 -388.78818 -388.78818 -0.0079292884 -0.0060309253 -0.0086144794 -0.0091424604 -388.78818 0 1509365 -388.78818 -388.78818 0.002522255 0.0028657284 0.0021016334 0.0025994033 -388.78818 0 Loop time of 0.406737 on 1 procs for 460 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.781539216 -388.788180632 -388.788180632 Force two-norm initial, final = 0.801322 5.59479e-06 Force max component initial, final = 0.729769 3.41557e-06 Final line search alpha, max atom move = 1 3.41557e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31516 | 0.31516 | 0.31516 | 0.0 | 77.48 Neigh | 0.037577 | 0.037577 | 0.037577 | 0.0 | 9.24 Comm | 0.014291 | 0.014291 | 0.014291 | 0.0 | 3.51 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.12 Other | | 0.03913 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509365 -388.71774 -388.71774 235.94798 173.96254 19.104699 514.77672 -388.71774 0 1509400 -388.72293 -388.72293 -68.80841 -113.8226 -4.9363296 -87.666297 -388.72293 0 1509500 -388.72347 -388.72347 -0.78467611 -0.71882062 -0.90385617 -0.73135155 -388.72347 0 1509600 -388.72348 -388.72348 -0.18397679 -0.15149197 -0.14207361 -0.25836478 -388.72348 0 1509700 -388.72349 -388.72349 0.03652213 0.039304274 0.042621956 0.027640161 -388.72349 0 1509800 -388.72349 -388.72349 0.23608747 0.30238354 0.0721337 0.33374518 -388.72349 0 1509900 -388.72349 -388.72349 6.8916768e-05 9.4166691e-05 3.0934214e-05 8.1649399e-05 -388.72349 0 1510000 -388.72349 -388.72349 5.5613936e-05 9.1311205e-05 1.4087309e-05 6.1443293e-05 -388.72349 0 1510041 -388.72349 -388.72349 2.6490316e-07 5.2693305e-07 -1.0015124e-07 3.6792768e-07 -388.72349 0 Loop time of 0.516909 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.717737564 -388.723486062 -388.723486062 Force two-norm initial, final = 0.679972 3.89825e-09 Force max component initial, final = 0.613577 8.57251e-10 Final line search alpha, max atom move = 1 8.57251e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42698 | 0.42698 | 0.42698 | 0.0 | 82.60 Neigh | 0.021736 | 0.021736 | 0.021736 | 0.0 | 4.20 Comm | 0.01648 | 0.01648 | 0.01648 | 0.0 | 3.19 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.14 Other | | 0.05086 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510041 -388.67041 -388.67041 199.89122 184.7054 14.775187 400.19308 -388.67041 0 1510100 -388.67504 -388.67504 -19.962729 -26.615556 -28.100434 -5.1721978 -388.67504 0 1510200 -388.67528 -388.67528 1.253163 3.5180521 0.55178118 -0.3103444 -388.67528 0 1510300 -388.67529 -388.67529 -0.5960915 -0.91695972 -0.16951248 -0.70180231 -388.67529 0 1510400 -388.67529 -388.67529 0.6995858 0.66889716 0.58811542 0.84174481 -388.67529 0 1510500 -388.67529 -388.67529 -0.13175689 -0.093678779 -0.14730257 -0.15428932 -388.67529 0 1510600 -388.67529 -388.67529 -0.061062116 -0.073914418 -0.046543408 -0.062728522 -388.67529 0 1510700 -388.67529 -388.67529 -0.008153111 -0.0061687511 -0.013231029 -0.0050595535 -388.67529 0 1510759 -388.67529 -388.67529 5.800649e-05 0.0034830041 -0.0025970445 -0.0007119401 -388.67529 0 Loop time of 0.568925 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.670407516 -388.675294537 -388.675294537 Force two-norm initial, final = 0.55175 7.74355e-06 Force max component initial, final = 0.47731 4.1568e-06 Final line search alpha, max atom move = 1 4.1568e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46075 | 0.46075 | 0.46075 | 0.0 | 80.99 Neigh | 0.033083 | 0.033083 | 0.033083 | 0.0 | 5.81 Comm | 0.018664 | 0.018664 | 0.018664 | 0.0 | 3.28 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.13 Other | | 0.05557 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510759 -388.64019 -388.64019 189.04797 274.4651 4.5639671 288.11484 -388.64019 0 1510800 -388.64319 -388.64319 -0.26312807 5.7071899 -12.810166 6.3135918 -388.64319 0 1510900 -388.64377 -388.64377 3.0805042 3.154056 3.1040776 2.9833791 -388.64377 0 1511000 -388.64382 -388.64382 1.1418769 0.66850831 1.4054946 1.3516279 -388.64382 0 1511100 -388.64383 -388.64383 0.78877617 0.31400953 1.1622683 0.89005069 -388.64383 0 1511200 -388.64383 -388.64383 0.55311976 -0.58628017 0.97530853 1.2703309 -388.64383 0 1511300 -388.64383 -388.64383 0.11793219 -0.065609853 0.016827022 0.40257939 -388.64383 0 1511400 -388.64383 -388.64383 0.16667054 0.24745799 0.20326133 0.049292297 -388.64383 0 1511500 -388.64383 -388.64383 -0.064614913 -0.034505832 -0.38076734 0.22142844 -388.64383 0 1511600 -388.64383 -388.64383 -0.001978339 -0.0020054534 -0.002081467 -0.0018480966 -388.64383 0 1511700 -388.64383 -388.64383 -0.00021342718 -8.9134383e-05 -0.0005647059 1.3558752e-05 -388.64383 0 1511783 -388.64383 -388.64383 2.8139503e-05 2.5398425e-05 2.9873295e-05 2.9146787e-05 -388.64383 0 Loop time of 0.766589 on 1 procs for 1024 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.640190186 -388.643828199 -388.643828199 Force two-norm initial, final = 0.491862 5.83699e-08 Force max component initial, final = 0.34387 3.56855e-08 Final line search alpha, max atom move = 1 3.56855e-08 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63489 | 0.63489 | 0.63489 | 0.0 | 82.82 Neigh | 0.029347 | 0.029347 | 0.029347 | 0.0 | 3.83 Comm | 0.025319 | 0.025319 | 0.025319 | 0.0 | 3.30 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.03 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.13 Other | | 0.07582 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 75 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511783 -388.62645 -388.62645 251.74674 398.7397 14.738745 341.76179 -388.62645 0 1511800 -388.62874 -388.62874 -14.562639 84.228405 -123.02153 -4.8947918 -388.62874 0 1511900 -388.62975 -388.62975 2.5584752 3.7709671 3.258124 0.64633463 -388.62975 0 1512000 -388.62979 -388.62979 1.1307401 0.61849095 1.0796797 1.6940496 -388.62979 0 1512100 -388.62979 -388.62979 0.65080518 0.82841678 0.66251463 0.46148411 -388.62979 0 1512200 -388.62979 -388.62979 0.21442309 0.44850497 0.17457582 0.020188486 -388.62979 0 1512300 -388.62979 -388.62979 -0.15953503 -0.1750296 -0.20068167 -0.10289381 -388.62979 0 1512381 -388.62979 -388.62979 -0.0059470668 0.0042328285 -0.00058750953 -0.021486519 -388.62979 0 Loop time of 0.483855 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626451885 -388.629792358 -388.629792358 Force two-norm initial, final = 0.637208 4.51479e-05 Force max component initial, final = 0.476199 2.56616e-05 Final line search alpha, max atom move = 1 2.56616e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39035 | 0.39035 | 0.39035 | 0.0 | 80.68 Neigh | 0.02768 | 0.02768 | 0.02768 | 0.0 | 5.72 Comm | 0.016345 | 0.016345 | 0.016345 | 0.0 | 3.38 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.13 Other | | 0.04875 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512381 -388.62502 -388.62502 99.807237 71.78799 1.0915952 226.54213 -388.62502 0 1512400 -388.62558 -388.62558 -4.8812513 -4.7674089 -4.2914235 -5.5849213 -388.62558 0 1512500 -388.62592 -388.62592 5.9631778 7.4762841 2.1503657 8.2628836 -388.62592 0 1512600 -388.62594 -388.62594 -0.048991728 0.027168216 -0.15679993 -0.017343469 -388.62594 0 1512700 -388.62594 -388.62594 -0.026783185 -0.041492206 -0.0091427913 -0.029714556 -388.62594 0 1512800 -388.62594 -388.62594 0.0018898057 0.0083932477 -0.0010121442 -0.0017116864 -388.62594 0 1512900 -388.62594 -388.62594 0.00030706721 0.0039675551 0.00050223442 -0.0035485879 -388.62594 0 1513000 -388.62594 -388.62594 -0.0006572051 -0.00064741815 -0.00084076745 -0.0004834297 -388.62594 0 1513100 -388.62594 -388.62594 7.3655845e-05 7.3255036e-05 5.4644271e-05 9.3068229e-05 -388.62594 0 1513200 -388.62594 -388.62594 4.0340194e-08 7.8964468e-07 2.1620992e-07 -8.8483402e-07 -388.62594 0 1513252 -388.62594 -388.62594 -1.7347592e-08 -1.678265e-08 -9.5248322e-09 -2.5735295e-08 -388.62594 0 Loop time of 0.714251 on 1 procs for 871 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625020391 -388.625937805 -388.625937805 Force two-norm initial, final = 0.288057 3.94068e-11 Force max component initial, final = 0.270726 3.07507e-11 Final line search alpha, max atom move = 1 3.07507e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58549 | 0.58549 | 0.58549 | 0.0 | 81.97 Neigh | 0.030375 | 0.030375 | 0.030375 | 0.0 | 4.25 Comm | 0.024105 | 0.024105 | 0.024105 | 0.0 | 3.37 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.13 Other | | 0.07314 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513252 -388.62617 -388.62617 47.848262 11.45963 -1.6861534 133.77131 -388.62617 0 1513300 -388.62635 -388.62635 8.0456561 6.0228298 5.2490833 12.865055 -388.62635 0 1513400 -388.62637 -388.62637 0.97413722 1.575239 0.63135637 0.71581628 -388.62637 0 1513500 -388.62637 -388.62637 0.99179292 1.160322 1.1458888 0.66916795 -388.62637 0 1513600 -388.62637 -388.62637 0.42400496 0.47956481 0.28966897 0.50278108 -388.62637 0 1513700 -388.62637 -388.62637 -0.080679526 0.024189243 -0.41152549 0.14529767 -388.62637 0 1513800 -388.62637 -388.62637 0.016919529 0.024541214 0.012006382 0.014210991 -388.62637 0 1513828 -388.62637 -388.62637 7.3584145e-05 -9.0832482e-05 -4.6322677e-05 0.00035790759 -388.62637 0 Loop time of 0.429035 on 1 procs for 576 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626166308 -388.626372737 -388.626372737 Force two-norm initial, final = 0.161173 5.79051e-06 Force max component initial, final = 0.159916 1.44342e-06 Final line search alpha, max atom move = 1 1.44342e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35364 | 0.35364 | 0.35364 | 0.0 | 82.43 Neigh | 0.016807 | 0.016807 | 0.016807 | 0.0 | 3.92 Comm | 0.014293 | 0.014293 | 0.014293 | 0.0 | 3.33 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.14 Other | | 0.04358 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513828 -388.62993 -388.62993 5.6090689 -43.338937 4.2435758 55.922568 -388.62993 0 1513900 -388.63002 -388.63002 1.1644383 1.5406865 1.3028892 0.64973915 -388.63002 0 1514000 -388.63002 -388.63002 0.1600808 -0.034708851 0.13067401 0.38427724 -388.63002 0 1514100 -388.63002 -388.63002 0.17483314 0.11098568 0.11959758 0.29391616 -388.63002 0 1514200 -388.63002 -388.63002 0.0083981757 0.038846347 -0.038139371 0.024487552 -388.63002 0 1514300 -388.63002 -388.63002 0.00044800435 -0.00034681743 0.0011698635 0.00052096698 -388.63002 0 1514400 -388.63002 -388.63002 -0.00030474266 -0.00041858855 -0.00010212433 -0.00039351511 -388.63002 0 1514500 -388.63002 -388.63002 -5.4292504e-06 1.3983542e-05 -2.2414776e-05 -7.8565169e-06 -388.63002 0 1514600 -388.63002 -388.63002 5.9859082e-09 -6.3333396e-09 3.6220176e-08 -1.1929112e-08 -388.63002 0 1514682 -388.63002 -388.63002 -2.8680724e-08 -4.3639412e-08 7.7465761e-10 -4.3177418e-08 -388.63002 0 Loop time of 0.616205 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62992604 -388.630019195 -388.630019195 Force two-norm initial, final = 0.0905381 7.65109e-11 Force max component initial, final = 0.066865 5.21801e-11 Final line search alpha, max atom move = 1 5.21801e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52795 | 0.52795 | 0.52795 | 0.0 | 85.68 Neigh | 0.0037766 | 0.0037766 | 0.0037766 | 0.0 | 0.61 Comm | 0.019241 | 0.019241 | 0.019241 | 0.0 | 3.12 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.15 Other | | 0.06417 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 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 : 1514682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514682 -388.63962 -388.63962 -146.34304 -305.72206 11.86652 -145.17358 -388.63962 0 1514700 -388.64078 -388.64078 -15.943973 -24.718623 -4.9629938 -18.150301 -388.64078 0 1514800 -388.64254 -388.64254 4.1593283 31.652847 -61.261268 42.086406 -388.64254 0 1514900 -388.64313 -388.64313 2.8369244 10.030723 -21.533766 20.013816 -388.64313 0 1515000 -388.64319 -388.64319 2.9736085 5.6293886 -2.9869169 6.2783537 -388.64319 0 1515100 -388.6432 -388.6432 -3.1646546 -3.0940772 -3.7571282 -2.6427585 -388.6432 0 1515200 -388.6432 -388.6432 -1.0403652 -1.1855719 -0.31549159 -1.6200321 -388.6432 0 1515300 -388.6432 -388.6432 -0.70957577 -0.7924652 -0.43526167 -0.90100044 -388.6432 0 1515400 -388.6432 -388.6432 0.25535943 -0.12497758 0.69004957 0.2010063 -388.6432 0 1515500 -388.6432 -388.6432 -1.5498143 -1.259276 -0.37302169 -3.0171451 -388.6432 0 1515600 -388.6432 -388.6432 0.080234797 0.078559855 0.083671229 0.078473306 -388.6432 0 1515700 -388.6432 -388.6432 -0.00092181186 -0.0013578533 -0.0011849568 -0.00022262545 -388.6432 0 1515800 -388.6432 -388.6432 -0.00024229402 -0.00025875805 -0.00024062275 -0.00022750126 -388.6432 0 1515900 -388.6432 -388.6432 -6.6728715e-06 5.0645793e-06 -1.3422381e-05 -1.1660813e-05 -388.6432 0 1516000 -388.6432 -388.6432 8.1678038e-08 8.3091757e-08 6.3857737e-08 9.808462e-08 -388.6432 0 1516100 -388.6432 -388.6432 4.8233389e-09 7.0167181e-09 -1.4636228e-09 8.9169215e-09 -388.6432 0 1516200 -388.6432 -388.6432 -7.7950137e-10 -1.5578754e-09 6.6088374e-10 -1.4415124e-09 -388.6432 0 1516209 -388.6432 -388.6432 7.9654857e-10 3.2535153e-10 1.8348455e-09 2.2944866e-10 -388.6432 0 Loop time of 1.19764 on 1 procs for 1527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639616946 -388.643199839 -388.643199839 Force two-norm initial, final = 0.413763 2.39049e-12 Force max component initial, final = 0.36553 2.19013e-12 Final line search alpha, max atom move = 1 2.19013e-12 Iterations, force evaluations = 1527 3054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97893 | 0.97893 | 0.97893 | 0.0 | 81.74 Neigh | 0.056226 | 0.056226 | 0.056226 | 0.0 | 4.69 Comm | 0.039738 | 0.039738 | 0.039738 | 0.0 | 3.32 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.03 Modify | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.13 Other | | 0.1209 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 154 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516209 -388.67323 -388.67323 -167.61059 -240.81695 -10.165448 -251.84938 -388.67323 0 1516300 -388.67781 -388.67781 -22.857776 -46.588856 38.284487 -60.268958 -388.67781 0 1516400 -388.67799 -388.67799 0.82510774 0.95328676 0.75786149 0.76417498 -388.67799 0 1516500 -388.678 -388.678 -0.001666835 -1.1261283 -0.17367972 1.2948075 -388.678 0 1516600 -388.678 -388.678 0.056824766 -0.035553815 0.07386066 0.13216745 -388.678 0 1516667 -388.678 -388.678 0.018081838 0.041817829 0.016269482 -0.0038417973 -388.678 0 Loop time of 0.37117 on 1 procs for 458 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673234299 -388.678001533 -388.678001533 Force two-norm initial, final = 0.433488 5.89221e-05 Force max component initial, final = 0.300738 4.98971e-05 Final line search alpha, max atom move = 1 4.98971e-05 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2868 | 0.2868 | 0.2868 | 0.0 | 77.27 Neigh | 0.035605 | 0.035605 | 0.035605 | 0.0 | 9.59 Comm | 0.013037 | 0.013037 | 0.013037 | 0.0 | 3.51 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.13 Other | | 0.03519 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14261 ave 14261 max 14261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14261 Ave neighs/atom = 122.94 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516667 -388.72615 -388.72615 -159.18345 -145.67861 -18.185096 -313.68665 -388.72615 0 1516700 -388.73035 -388.73035 -3.0915262 -3.6662015 -15.814646 10.206269 -388.73035 0 1516800 -388.73094 -388.73094 -1.7737869 -1.8269835 -1.9145308 -1.5798463 -388.73094 0 1516900 -388.73096 -388.73096 0.3598195 2.7901302 -0.19927485 -1.5113968 -388.73096 0 1517000 -388.73096 -388.73096 -0.40203646 -0.3024504 -0.4410794 -0.46257957 -388.73096 0 1517100 -388.73096 -388.73096 0.029903193 0.007122193 0.046589742 0.035997645 -388.73096 0 1517200 -388.73096 -388.73096 0.002505416 0.00043781166 0.0051043299 0.0019741066 -388.73096 0 1517300 -388.73096 -388.73096 0.00014419416 7.2522533e-05 0.00031677948 4.3280469e-05 -388.73096 0 1517400 -388.73096 -388.73096 5.9970791e-07 7.8410455e-07 7.9184536e-07 2.2317382e-07 -388.73096 0 1517500 -388.73096 -388.73096 -1.019499e-07 2.9935061e-07 -1.054933e-06 4.4973267e-07 -388.73096 0 1517553 -388.73096 -388.73096 1.1203094e-08 9.7512769e-09 1.0401145e-08 1.3456861e-08 -388.73096 0 Loop time of 0.69031 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.726147092 -388.730963606 -388.730963606 Force two-norm initial, final = 0.439056 2.82267e-11 Force max component initial, final = 0.374257 1.60576e-11 Final line search alpha, max atom move = 1 1.60576e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55576 | 0.55576 | 0.55576 | 0.0 | 80.51 Neigh | 0.043646 | 0.043646 | 0.043646 | 0.0 | 6.32 Comm | 0.022963 | 0.022963 | 0.022963 | 0.0 | 3.33 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.13 Other | | 0.06691 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 118 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517553 -388.79507 -388.79507 -185.164 -136.1237 -22.013973 -397.35432 -388.79507 0 1517600 -388.79986 -388.79986 -12.195471 14.424725 -7.0868226 -43.924315 -388.79986 0 1517700 -388.80026 -388.80026 -6.525029 -7.9365286 -5.2632992 -6.3752592 -388.80026 0 1517800 -388.80026 -388.80026 -0.35912197 -0.44948949 -0.18167508 -0.44620134 -388.80026 0 1517900 -388.80027 -388.80027 0.27418604 -0.73928871 0.56254542 0.99930141 -388.80027 0 1518000 -388.80027 -388.80027 0.38821261 0.27992321 0.39772569 0.48698893 -388.80027 0 1518066 -388.80027 -388.80027 0.026259824 0.040754622 0.016795523 0.021229328 -388.80027 0 Loop time of 0.411437 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.795069155 -388.800265668 -388.800265668 Force two-norm initial, final = 0.533316 5.84221e-05 Force max component initial, final = 0.473773 4.85654e-05 Final line search alpha, max atom move = 1 4.85654e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32845 | 0.32845 | 0.32845 | 0.0 | 79.83 Neigh | 0.028929 | 0.028929 | 0.028929 | 0.0 | 7.03 Comm | 0.013842 | 0.013842 | 0.013842 | 0.0 | 3.36 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.13 Other | | 0.0396 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 85 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518066 -388.87781 -388.87781 -252.16108 -193.51536 -71.917163 -491.05072 -388.87781 0 1518100 -388.88334 -388.88334 -8.3888843 -17.2395 -23.376015 15.448862 -388.88334 0 1518200 -388.88392 -388.88392 -11.847203 -2.2386992 -5.194645 -28.108265 -388.88392 0 1518300 -388.88396 -388.88396 0.8413194 0.90063498 1.2297573 0.39356589 -388.88396 0 1518400 -388.88396 -388.88396 0.57055297 0.60354139 0.72367295 0.38444455 -388.88396 0 1518500 -388.88396 -388.88396 0.049647308 0.054614145 0.044522397 0.049805382 -388.88396 0 1518600 -388.88396 -388.88396 -0.00020098786 1.8284756e-05 0.0012582399 -0.0018794882 -388.88396 0 1518700 -388.88396 -388.88396 0.00064209138 0.00066685047 0.00054448483 0.00071493885 -388.88396 0 1518797 -388.88396 -388.88396 -1.9068963e-08 6.9617654e-07 -6.6802475e-07 -8.5358675e-08 -388.88396 0 Loop time of 0.559593 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.877813236 -388.883962788 -388.883962788 Force two-norm initial, final = 0.671213 1.87173e-09 Force max component initial, final = 0.585148 8.29152e-10 Final line search alpha, max atom move = 1 8.29152e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44503 | 0.44503 | 0.44503 | 0.0 | 79.53 Neigh | 0.040706 | 0.040706 | 0.040706 | 0.0 | 7.27 Comm | 0.019436 | 0.019436 | 0.019436 | 0.0 | 3.47 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.13 Other | | 0.05357 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 104 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518797 -388.9746 -388.9746 -373.85951 -333.99169 -166.2732 -621.31363 -388.9746 0 1518800 -388.97534 -388.97534 518.1216 477.52391 263.49162 813.34927 -388.97534 0 1518900 -388.98414 -388.98414 -25.122483 -47.377259 -44.688731 16.698543 -388.98414 0 1519000 -388.98429 -388.98429 2.1163193 2.3875605 2.6362158 1.3251816 -388.98429 0 1519100 -388.9843 -388.9843 -2.7028112 -3.02007 -2.8514217 -2.2369419 -388.9843 0 1519200 -388.9843 -388.9843 0.026833819 0.92674403 -0.49741027 -0.34883231 -388.9843 0 1519300 -388.9843 -388.9843 -0.095252759 -0.11708768 -0.13236574 -0.036304857 -388.9843 0 1519400 -388.9843 -388.9843 -0.042513209 0.032541422 -0.13237666 -0.027704384 -388.9843 0 1519468 -388.9843 -388.9843 -0.0023794968 0.014445174 -0.052032068 0.030448404 -388.9843 0 Loop time of 0.567821 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 = -388.974604304 -388.984298807 -388.984298807 Force two-norm initial, final = 0.902513 7.53017e-05 Force max component initial, final = 0.739926 6.19005e-05 Final line search alpha, max atom move = 1 6.19005e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44617 | 0.44617 | 0.44617 | 0.0 | 78.58 Neigh | 0.045358 | 0.045358 | 0.045358 | 0.0 | 7.99 Comm | 0.019486 | 0.019486 | 0.019486 | 0.0 | 3.43 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.12 Other | | 0.05596 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519468 -389.09097 -389.09097 -411.05665 -255.35353 -117.74295 -860.07346 -389.09097 0 1519500 -389.10043 -389.10043 28.080679 15.325886 45.004111 23.912039 -389.10043 0 1519600 -389.10168 -389.10168 -3.013373 0.60272375 -10.842122 1.1992792 -389.10168 0 1519700 -389.10171 -389.10171 0.60093505 0.89191584 0.34826902 0.56262029 -389.10171 0 1519800 -389.10171 -389.10171 0.29804031 0.5597694 -0.22411742 0.55846894 -389.10171 0 1519900 -389.10171 -389.10171 0.097429069 -0.043659162 0.21062728 0.12531909 -389.10171 0 1520000 -389.10171 -389.10171 0.11741231 0.13911702 0.086129623 0.12699028 -389.10171 0 1520100 -389.10171 -389.10171 -0.2196804 -0.22575626 -0.28374279 -0.14954216 -389.10171 0 1520200 -389.10171 -389.10171 0.053375603 0.053296827 0.05983535 0.046994634 -389.10171 0 1520300 -389.10171 -389.10171 -0.0029353485 -0.002813341 -0.0032396383 -0.0027530661 -389.10171 0 1520400 -389.10171 -389.10171 0.00028409369 0.0003016998 0.00025548394 0.00029509732 -389.10171 0 1520500 -389.10171 -389.10171 -1.087516e-06 -1.1294586e-06 -1.0587126e-06 -1.0743769e-06 -389.10171 0 1520567 -389.10171 -389.10171 7.414487e-08 1.6800948e-08 1.1676701e-07 8.8866652e-08 -389.10171 0 Loop time of 0.88426 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.090965077 -389.101707201 -389.101707201 Force two-norm initial, final = 1.11665 3.34554e-10 Force max component initial, final = 1.02334 1.38809e-10 Final line search alpha, max atom move = 1 1.38809e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71652 | 0.71652 | 0.71652 | 0.0 | 81.03 Neigh | 0.047704 | 0.047704 | 0.047704 | 0.0 | 5.39 Comm | 0.029701 | 0.029701 | 0.029701 | 0.0 | 3.36 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.13 Other | | 0.08902 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 126 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520567 -389.21262 -389.21262 -331.62176 -150.5926 -88.764428 -755.50825 -389.21262 0 1520600 -389.22022 -389.22022 -45.14356 -122.67062 35.768862 -48.528918 -389.22022 0 1520700 -389.22092 -389.22092 -8.7958627 2.9599304 -21.051338 -8.2961801 -389.22092 0 1520800 -389.22096 -389.22096 -0.67023965 -0.87026641 -0.51062286 -0.62982967 -389.22096 0 1520900 -389.22096 -389.22096 -0.27159423 -0.21246254 -0.18208224 -0.42023791 -389.22096 0 1521000 -389.22096 -389.22096 -0.055310569 -0.23160094 -0.19840335 0.26407259 -389.22096 0 1521100 -389.22097 -389.22097 -0.00036283529 -0.00075741076 -0.00029901581 -3.2079292e-05 -389.22097 0 1521200 -389.22097 -389.22097 -0.00016758208 -1.1310237e-05 -0.00023194233 -0.00025949368 -389.22097 0 1521300 -389.22097 -389.22097 6.2513274e-08 -1.9511597e-06 2.3705733e-06 -2.3187386e-07 -389.22097 0 1521357 -389.22097 -389.22097 3.5751411e-07 1.0170159e-06 -4.5152448e-07 5.0705097e-07 -389.22097 0 Loop time of 0.611727 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212623776 -389.220965022 -389.220965022 Force two-norm initial, final = 0.966975 1.45736e-09 Force max component initial, final = 0.898249 1.20829e-09 Final line search alpha, max atom move = 1 1.20829e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50184 | 0.50184 | 0.50184 | 0.0 | 82.04 Neigh | 0.026782 | 0.026782 | 0.026782 | 0.0 | 4.38 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 3.31 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.13 Other | | 0.06186 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521357 -389.32396 -389.32396 -274.11653 -94.559362 -114.53259 -613.25763 -389.32396 0 1521400 -389.32973 -389.32973 32.876023 52.96769 4.3416835 41.318694 -389.32973 0 1521500 -389.33006 -389.33006 -11.055277 -4.7072874 -13.150014 -15.30853 -389.33006 0 1521600 -389.33009 -389.33009 -0.52510613 -0.35980924 -0.25680362 -0.95870554 -389.33009 0 1521700 -389.33009 -389.33009 -0.0099513891 -0.011969442 0.0063042972 -0.024189022 -389.33009 0 1521800 -389.33009 -389.33009 -1.9710616e-05 -8.3794394e-05 -0.00010207707 0.00012673962 -389.33009 0 1521900 -389.33009 -389.33009 6.5205244e-06 1.172981e-05 6.3324011e-06 1.4993619e-06 -389.33009 0 1522000 -389.33009 -389.33009 -2.9522006e-06 -2.4936982e-06 -3.1980658e-06 -3.1648379e-06 -389.33009 0 1522100 -389.33009 -389.33009 -1.3608596e-10 -7.6431064e-09 7.7037448e-09 -4.6889632e-10 -389.33009 0 1522174 -389.33009 -389.33009 -1.9879861e-08 -2.596455e-08 -2.4430792e-08 -9.2442414e-09 -389.33009 0 Loop time of 0.629752 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323964527 -389.33009499 -389.33009499 Force two-norm initial, final = 0.79603 4.47159e-11 Force max component initial, final = 0.728724 3.08343e-11 Final line search alpha, max atom move = 1 3.08343e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50615 | 0.50615 | 0.50615 | 0.0 | 80.37 Neigh | 0.040158 | 0.040158 | 0.040158 | 0.0 | 6.38 Comm | 0.021326 | 0.021326 | 0.021326 | 0.0 | 3.39 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.13 Other | | 0.06116 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 115 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522174 -389.41573 -389.41573 -188.5677 -38.66187 -75.681914 -451.35931 -389.41573 0 1522200 -389.41937 -389.41937 -12.433851 54.877319 -70.845501 -21.333372 -389.41937 0 1522300 -389.41969 -389.41969 -4.0793799 -2.8246772 -5.3515576 -4.0619049 -389.41969 0 1522400 -389.4197 -389.4197 0.1283 0.20310431 0.21372296 -0.03192727 -389.4197 0 1522500 -389.4197 -389.4197 -0.00059435872 -0.00029659099 -0.0055021358 0.0040156507 -389.4197 0 1522600 -389.4197 -389.4197 -0.010721222 -0.010251939 -0.0094461631 -0.012465565 -389.4197 0 1522700 -389.4197 -389.4197 -0.00030203894 -0.00035282245 -0.00024388512 -0.00030940923 -389.4197 0 Loop time of 0.376706 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415734008 -389.4196978 -389.4196978 Force two-norm initial, final = 0.587238 6.36885e-07 Force max component initial, final = 0.53612 4.18871e-07 Final line search alpha, max atom move = 1 4.18871e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31089 | 0.31089 | 0.31089 | 0.0 | 82.53 Neigh | 0.016567 | 0.016567 | 0.016567 | 0.0 | 4.40 Comm | 0.012177 | 0.012177 | 0.012177 | 0.0 | 3.23 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.13 Other | | 0.03648 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522700 -389.48302 -389.48302 -145.98039 -37.25465 -128.82829 -271.85823 -389.48302 0 1522800 -389.48509 -389.48509 0.27455362 -1.6495466 2.094275 0.37893246 -389.48509 0 1522900 -389.4851 -389.4851 -0.062433798 0.0091943325 -0.23310596 0.036610233 -389.4851 0 1523000 -389.4851 -389.4851 -0.10673412 -0.059986619 -0.17835509 -0.081860658 -389.4851 0 1523100 -389.4851 -389.4851 -0.0004457339 -0.0071416772 0.0096442324 -0.0038397568 -389.4851 0 1523200 -389.4851 -389.4851 -5.6574074e-05 -5.5807613e-05 -5.7157895e-05 -5.6756714e-05 -389.4851 0 1523300 -389.4851 -389.4851 -1.9234862e-07 -6.5602831e-07 -1.2054907e-08 9.1037356e-08 -389.4851 0 1523400 -389.4851 -389.4851 1.5112425e-08 -2.703025e-08 7.7393292e-09 6.4628195e-08 -389.4851 0 1523413 -389.4851 -389.4851 -2.2655467e-08 -2.6736246e-08 -2.1813589e-08 -1.9416565e-08 -389.4851 0 Loop time of 0.523879 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 = energy tolerance Energy initial, next-to-last, final = -389.483024968 -389.485098953 -389.485098953 Force two-norm initial, final = 0.39417 4.94581e-11 Force max component initial, final = 0.322808 3.17348e-11 Final line search alpha, max atom move = 1 3.17348e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43578 | 0.43578 | 0.43578 | 0.0 | 83.18 Neigh | 0.019095 | 0.019095 | 0.019095 | 0.0 | 3.64 Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 3.20 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.13 Other | | 0.05144 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523413 -389.52023 -389.52023 -71.708967 49.415901 -59.827613 -204.71519 -389.52023 0 1523500 -389.52082 -389.52082 -1.4956791 -5.947017 -5.6167814 7.0767611 -389.52082 0 1523600 -389.52083 -389.52083 0.40485966 0.03037113 0.6883073 0.49590055 -389.52083 0 1523700 -389.52083 -389.52083 0.19347649 0.58962144 -0.16020916 0.15101719 -389.52083 0 1523800 -389.52083 -389.52083 -0.0069057998 -0.0089184858 -0.020265559 0.008466646 -389.52083 0 1523900 -389.52083 -389.52083 -0.00034174451 -0.00032961897 -0.00033645028 -0.00035916429 -389.52083 0 1523931 -389.52083 -389.52083 0.0013046425 0.0012832149 0.0014213462 0.0012093663 -389.52083 0 Loop time of 0.36374 on 1 procs for 518 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.520229669 -389.520827842 -389.520827842 Force two-norm initial, final = 0.271535 2.80714e-06 Force max component initial, final = 0.243022 1.68725e-06 Final line search alpha, max atom move = 1 1.68725e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30723 | 0.30723 | 0.30723 | 0.0 | 84.46 Neigh | 0.0081851 | 0.0081851 | 0.0081851 | 0.0 | 2.25 Comm | 0.011347 | 0.011347 | 0.011347 | 0.0 | 3.12 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.13 Other | | 0.03642 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523931 -389.5217 -389.5217 58.217901 91.875697 14.835231 67.942776 -389.5217 0 1524000 -389.52185 -389.52185 -0.16716983 -0.009653369 -0.37838607 -0.11347004 -389.52185 0 1524100 -389.52185 -389.52185 -0.0021705954 0.01197982 -0.0199012 0.001409593 -389.52185 0 1524200 -389.52185 -389.52185 0.031561413 0.034126644 0.04132483 0.019232766 -389.52185 0 1524300 -389.52185 -389.52185 5.5557529e-05 -0.00034274922 -0.00027614448 0.00078556629 -389.52185 0 1524400 -389.52185 -389.52185 5.3242061e-05 7.1784341e-05 0.00011109758 -2.3155736e-05 -389.52185 0 1524464 -389.52185 -389.52185 8.1830172e-07 2.3734157e-06 9.5788522e-06 -9.4973627e-06 -389.52185 0 Loop time of 0.390917 on 1 procs for 533 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521703303 -389.521846236 -389.521846236 Force two-norm initial, final = 0.144273 1.66534e-08 Force max component initial, final = 0.109057 1.13712e-08 Final line search alpha, max atom move = 1 1.13712e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33421 | 0.33421 | 0.33421 | 0.0 | 85.49 Neigh | 0.0032916 | 0.0032916 | 0.0032916 | 0.0 | 0.84 Comm | 0.012152 | 0.012152 | 0.012152 | 0.0 | 3.11 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.13 Other | | 0.04067 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 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 : 1524464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524464 -389.49224 -389.49224 68.830578 49.940579 36.211371 120.33978 -389.49224 0 1524500 -389.49291 -389.49291 -14.830666 4.7848239 -35.789373 -13.48745 -389.49291 0 1524600 -389.49292 -389.49292 -2.0985267 -2.6050086 -1.5988258 -2.0917455 -389.49292 0 1524700 -389.49292 -389.49292 -0.89750242 -0.14828021 -0.8350348 -1.7091922 -389.49292 0 1524800 -389.49292 -389.49292 -0.9217756 -1.2568703 -0.41071287 -1.0977436 -389.49292 0 1524900 -389.49293 -389.49293 0.032247093 0.034311039 0.024876302 0.037553938 -389.49293 0 1524985 -389.49293 -389.49293 1.0641887e-05 -0.0036752597 0.0020402446 0.0016669407 -389.49293 0 Loop time of 0.381022 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49223582 -389.492926168 -389.492926168 Force two-norm initial, final = 0.192225 5.41836e-06 Force max component initial, final = 0.142854 4.36331e-06 Final line search alpha, max atom move = 1 4.36331e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31896 | 0.31896 | 0.31896 | 0.0 | 83.71 Neigh | 0.010647 | 0.010647 | 0.010647 | 0.0 | 2.79 Comm | 0.012266 | 0.012266 | 0.012266 | 0.0 | 3.22 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.12 Other | | 0.03857 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524985 -389.4403 -389.4403 116.44161 18.600949 71.575615 259.14826 -389.4403 0 1525000 -389.44167 -389.44167 -17.710257 36.015439 -45.488298 -43.657913 -389.44167 0 1525100 -389.44178 -389.44178 -0.21902797 1.1356709 -1.39341 -0.39934484 -389.44178 0 1525200 -389.44179 -389.44179 -0.084872649 -0.1228627 -0.13082372 -0.00093152564 -389.44179 0 1525300 -389.44179 -389.44179 -0.05304056 0.0080856011 -0.13652975 -0.030677531 -389.44179 0 1525400 -389.44179 -389.44179 -0.041130078 0.32946525 -0.10614535 -0.34671014 -389.44179 0 1525500 -389.44179 -389.44179 -0.005021297 0.027612173 -0.044637291 0.0019612269 -389.44179 0 1525600 -389.44179 -389.44179 -0.0088365136 -0.0032766287 -0.012465114 -0.010767798 -389.44179 0 1525700 -389.44179 -389.44179 -0.00058910273 -0.011356982 -0.0050955838 0.014685257 -389.44179 0 1525787 -389.44179 -389.44179 -2.2738031e-06 2.2687339e-06 6.6938738e-06 -1.5784017e-05 -389.44179 0 Loop time of 0.617975 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440299723 -389.441786597 -389.441786597 Force two-norm initial, final = 0.352752 1.1934e-07 Force max component initial, final = 0.307662 2.66911e-08 Final line search alpha, max atom move = 1 2.66911e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52272 | 0.52272 | 0.52272 | 0.0 | 84.59 Neigh | 0.010685 | 0.010685 | 0.010685 | 0.0 | 1.73 Comm | 0.019555 | 0.019555 | 0.019555 | 0.0 | 3.16 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.13 Other | | 0.06407 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525787 -389.37479 -389.37479 150.85336 -9.3291427 95.15024 366.73899 -389.37479 0 1525800 -389.37665 -389.37665 20.812662 19.878268 24.869028 17.690689 -389.37665 0 1525900 -389.37698 -389.37698 -6.4534556 -7.1633731 -5.1044269 -7.092567 -389.37698 0 1526000 -389.37698 -389.37698 -0.41399186 -0.14313128 -0.64275859 -0.45608572 -389.37698 0 1526100 -389.37698 -389.37698 0.095968457 -0.038695307 0.37835477 -0.051754095 -389.37698 0 1526200 -389.37698 -389.37698 -0.020680862 0.017716156 -0.006153304 -0.073605438 -389.37698 0 1526300 -389.37698 -389.37698 -0.037187619 -0.11946838 -0.018274494 0.026180014 -389.37698 0 1526400 -389.37698 -389.37698 -0.092080502 -0.052929249 -0.10122415 -0.12208811 -389.37698 0 1526500 -389.37698 -389.37698 6.371345e-05 0.00098695169 0.001436949 -0.0022327603 -389.37698 0 1526600 -389.37698 -389.37698 -0.0011996155 -0.0011665373 -0.0012239551 -0.0012083542 -389.37698 0 1526610 -389.37698 -389.37698 -0.00069913576 -0.0087878117 0.0029546147 0.0037357897 -389.37698 0 Loop time of 0.658007 on 1 procs for 823 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374787555 -389.376978984 -389.376978984 Force two-norm initial, final = 0.482316 1.19212e-05 Force max component initial, final = 0.435465 1.04381e-05 Final line search alpha, max atom move = 1 1.04381e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54018 | 0.54018 | 0.54018 | 0.0 | 82.09 Neigh | 0.028338 | 0.028338 | 0.028338 | 0.0 | 4.31 Comm | 0.021765 | 0.021765 | 0.021765 | 0.0 | 3.31 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.13 Other | | 0.06668 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526610 -389.30539 -389.30539 147.6886 -36.617049 85.450228 394.23262 -389.30539 0 1526700 -389.30761 -389.30761 0.71569945 2.1965526 0.75777058 -0.80722485 -389.30761 0 1526800 -389.30763 -389.30763 -0.070814137 -0.21480789 -0.51899036 0.52135584 -389.30763 0 1526900 -389.30763 -389.30763 0.0018516411 0.1477949 -0.12447484 -0.017765141 -389.30763 0 1527000 -389.30763 -389.30763 -0.037528943 -0.0096167945 -0.062793354 -0.040176682 -389.30763 0 1527100 -389.30763 -389.30763 -0.00071331346 -0.00092187286 0.00041715316 -0.0016352207 -389.30763 0 1527200 -389.30763 -389.30763 -8.1802285e-07 -1.0117123e-05 9.9677064e-07 6.6662836e-06 -389.30763 0 1527300 -389.30763 -389.30763 -8.4936954e-09 -6.6222016e-09 -5.8190032e-08 3.9331147e-08 -389.30763 0 1527305 -389.30763 -389.30763 4.7870964e-07 5.9765307e-07 2.9580993e-07 5.4266591e-07 -389.30763 0 Loop time of 0.559769 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305388545 -389.307632515 -389.307632515 Force two-norm initial, final = 0.510887 1.08166e-09 Force max component initial, final = 0.468213 7.1005e-10 Final line search alpha, max atom move = 1 7.1005e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45083 | 0.45083 | 0.45083 | 0.0 | 80.54 Neigh | 0.034401 | 0.034401 | 0.034401 | 0.0 | 6.15 Comm | 0.018508 | 0.018508 | 0.018508 | 0.0 | 3.31 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.12 Other | | 0.05519 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 85 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527305 -389.37019 -389.37019 -87.293181 -12.188971 37.122962 -286.81353 -389.37019 0 1527400 -389.3716 -389.3716 3.5184629 4.6819865 3.0705318 2.8028703 -389.3716 0 1527500 -389.37161 -389.37161 -0.3939807 -0.60469582 -0.19627123 -0.38097504 -389.37161 0 1527600 -389.37161 -389.37161 -0.093015451 -0.014771321 -0.18409327 -0.080181765 -389.37161 0 1527700 -389.37161 -389.37161 -0.015682882 -0.017134482 -0.015927997 -0.013986166 -389.37161 0 1527787 -389.37161 -389.37161 3.1959375e-05 -0.00055130349 0.00021542042 0.0004317612 -389.37161 0 Loop time of 0.379887 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370194231 -389.371605979 -389.371605979 Force two-norm initial, final = 0.367098 1.0941e-06 Force max component initial, final = 0.340711 6.54794e-07 Final line search alpha, max atom move = 1 6.54794e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30163 | 0.30163 | 0.30163 | 0.0 | 79.40 Neigh | 0.027199 | 0.027199 | 0.027199 | 0.0 | 7.16 Comm | 0.012972 | 0.012972 | 0.012972 | 0.0 | 3.41 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.12 Other | | 0.03754 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527787 -389.30918 -389.30918 79.99868 -103.04943 48.728168 294.3173 -389.30918 0 1527800 -389.31022 -389.31022 -5.6626662 2.0527912 -0.44009718 -18.600693 -389.31022 0 1527900 -389.31042 -389.31042 -0.22445518 -0.052057955 -0.41333061 -0.20797697 -389.31042 0 1528000 -389.31043 -389.31043 0.15407497 0.39451361 0.29256463 -0.22485332 -389.31043 0 1528100 -389.31043 -389.31043 0.3686436 0.60011566 0.17080355 0.33501157 -389.31043 0 1528200 -389.31043 -389.31043 -0.034452956 0.2343298 -0.37926001 0.041571349 -389.31043 0 1528216 -389.31043 -389.31043 -0.032032604 -0.031822802 -0.032787286 -0.031487725 -389.31043 0 Loop time of 0.329295 on 1 procs for 429 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 = -389.309175419 -389.310428252 -389.310428252 Force two-norm initial, final = 0.395657 8.0695e-05 Force max component initial, final = 0.34957 3.89486e-05 Final line search alpha, max atom move = 1 3.89486e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26247 | 0.26247 | 0.26247 | 0.0 | 79.71 Neigh | 0.022931 | 0.022931 | 0.022931 | 0.0 | 6.96 Comm | 0.011373 | 0.011373 | 0.011373 | 0.0 | 3.45 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.13 Other | | 0.03202 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528216 -389.25495 -389.25495 81.102863 -70.839463 47.408133 266.73992 -389.25495 0 1528300 -389.25589 -389.25589 0.073285725 -2.8195344 9.1986457 -6.1592542 -389.25589 0 1528400 -389.2559 -389.2559 -0.13853637 -0.017324405 -0.16692863 -0.23135608 -389.2559 0 1528500 -389.2559 -389.2559 0.031936866 0.031658302 0.035063883 0.029088414 -389.2559 0 1528584 -389.2559 -389.2559 0.0050366647 0.0047596589 0.0076327864 0.0027175487 -389.2559 0 Loop time of 0.293299 on 1 procs for 368 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 = -389.254949906 -389.255902623 -389.255902623 Force two-norm initial, final = 0.349956 1.17295e-05 Force max component initial, final = 0.316858 9.06846e-06 Final line search alpha, max atom move = 1 9.06846e-06 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23363 | 0.23363 | 0.23363 | 0.0 | 79.66 Neigh | 0.020058 | 0.020058 | 0.020058 | 0.0 | 6.84 Comm | 0.010097 | 0.010097 | 0.010097 | 0.0 | 3.44 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.12 Other | | 0.02908 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528584 -389.21176 -389.21176 120.21559 47.596177 45.712236 267.33835 -389.21176 0 1528600 -389.21248 -389.21248 -57.267571 -77.849915 -74.234651 -19.718146 -389.21248 0 1528700 -389.21261 -389.21261 -0.27567171 -0.79200208 0.33530525 -0.37031829 -389.21261 0 1528800 -389.21262 -389.21262 0.2737029 0.50241537 0.052063215 0.26663013 -389.21262 0 1528900 -389.21262 -389.21262 0.2972486 0.40782408 0.046860105 0.43706163 -389.21262 0 1529000 -389.21262 -389.21262 -0.017005 -0.073319506 -0.0020393099 0.024343817 -389.21262 0 1529100 -389.21262 -389.21262 0.0019258608 0.0021932443 0.0024864748 0.0010978635 -389.21262 0 1529200 -389.21262 -389.21262 -8.592496e-06 0.0001803735 -0.00011058889 -9.5562102e-05 -389.21262 0 1529300 -389.21262 -389.21262 -9.7487091e-07 3.4860658e-05 -5.3253101e-06 -3.245996e-05 -389.21262 0 1529354 -389.21262 -389.21262 -1.2595234e-07 -6.6929587e-06 6.3533444e-06 -3.8242779e-08 -389.21262 0 Loop time of 0.59718 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.211760666 -389.212617654 -389.212617654 Force two-norm initial, final = 0.342108 1.10374e-08 Force max component initial, final = 0.317611 7.95263e-09 Final line search alpha, max atom move = 1 7.95263e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4909 | 0.4909 | 0.4909 | 0.0 | 82.20 Neigh | 0.024984 | 0.024984 | 0.024984 | 0.0 | 4.18 Comm | 0.019648 | 0.019648 | 0.019648 | 0.0 | 3.29 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.13 Other | | 0.06072 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529354 -389.18014 -389.18014 58.725897 -30.489582 8.6635047 198.00377 -389.18014 0 1529400 -389.18055 -389.18055 -0.071299128 4.0695822 -4.5752133 0.29173375 -389.18055 0 1529500 -389.18056 -389.18056 1.5559028 3.2372987 0.6985999 0.73180967 -389.18056 0 1529600 -389.18056 -389.18056 1.898518 2.9219883 0.53361979 2.2399459 -389.18056 0 1529700 -389.18056 -389.18056 1.0955171 0.81488479 0.29647252 2.175194 -389.18056 0 1529800 -389.18057 -389.18057 0.24447313 0.021265361 1.0821186 -0.36996456 -389.18057 0 1529900 -389.18057 -389.18057 0.45148038 0.37108289 0.088098093 0.89526016 -389.18057 0 1530000 -389.18057 -389.18057 -0.1518404 -0.42424423 0.047577807 -0.078854771 -389.18057 0 1530100 -389.18057 -389.18057 -0.085834826 -0.12863846 -0.075926219 -0.052939795 -389.18057 0 1530200 -389.18057 -389.18057 0.0013677478 0.001334527 0.0013344 0.0014343162 -389.18057 0 1530300 -389.18057 -389.18057 -0.00050916913 -0.00061927181 -0.00049865362 -0.00040958197 -389.18057 0 1530400 -389.18057 -389.18057 1.379554e-05 1.4304125e-05 1.3998875e-05 1.3083622e-05 -389.18057 0 1530500 -389.18057 -389.18057 1.7583009e-08 4.3471457e-08 -1.1719694e-07 1.264745e-07 -389.18057 0 1530600 -389.18057 -389.18057 5.3444315e-09 1.9197296e-09 5.7447491e-09 8.3688157e-09 -389.18057 0 1530638 -389.18057 -389.18057 2.8094178e-09 1.5988638e-09 3.2701016e-09 3.5592881e-09 -389.18057 0 Loop time of 0.956523 on 1 procs for 1284 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 = -389.180138914 -389.180566792 -389.180566792 Force two-norm initial, final = 0.248158 1.22457e-11 Force max component initial, final = 0.235281 4.22894e-12 Final line search alpha, max atom move = 1 4.22894e-12 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80908 | 0.80908 | 0.80908 | 0.0 | 84.59 Neigh | 0.015827 | 0.015827 | 0.015827 | 0.0 | 1.65 Comm | 0.030425 | 0.030425 | 0.030425 | 0.0 | 3.18 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.13 Other | | 0.09967 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530638 -389.15829 -389.15829 111.61889 121.97986 14.226323 198.65047 -389.15829 0 1530700 -389.15865 -389.15865 -4.413956 -12.387957 -1.0975368 0.24362644 -389.15865 0 1530800 -389.15866 -389.15866 1.0388701 -0.36769159 2.3623568 1.1219452 -389.15866 0 1530900 -389.15866 -389.15866 0.68607806 0.62493846 0.92484319 0.50845255 -389.15866 0 1531000 -389.15866 -389.15866 -0.00018261424 0.0013769213 0.0017396665 -0.0036644305 -389.15866 0 1531100 -389.15866 -389.15866 -8.3638084e-07 8.8480259e-06 2.8763418e-06 -1.423351e-05 -389.15866 0 1531200 -389.15866 -389.15866 -8.1421722e-09 5.2913444e-08 -3.2575314e-07 2.4841318e-07 -389.15866 0 1531300 -389.15866 -389.15866 -2.767371e-09 -6.499e-09 -1.5926167e-10 -1.6438513e-09 -389.15866 0 1531309 -389.15866 -389.15866 2.1963442e-08 3.7725753e-08 4.0469371e-08 -1.2304797e-08 -389.15866 0 Loop time of 0.507452 on 1 procs for 671 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.158288041 -389.158658841 -389.158658841 Force two-norm initial, final = 0.283631 6.75715e-11 Force max component initial, final = 0.236072 4.81065e-11 Final line search alpha, max atom move = 1 4.81065e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41453 | 0.41453 | 0.41453 | 0.0 | 81.69 Neigh | 0.022662 | 0.022662 | 0.022662 | 0.0 | 4.47 Comm | 0.017335 | 0.017335 | 0.017335 | 0.0 | 3.42 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.13 Other | | 0.05213 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531309 -389.14773 -389.14773 78.239255 74.441376 8.4394754 151.83691 -389.14773 0 1531400 -389.14787 -389.14787 0.38878565 0.82755724 -0.53315343 0.87195315 -389.14787 0 1531500 -389.14788 -389.14788 -0.098017514 0.31281135 -0.23529219 -0.3715717 -389.14788 0 1531600 -389.14788 -389.14788 -0.0009199555 -0.017519747 0.035035012 -0.020275131 -389.14788 0 1531612 -389.14788 -389.14788 -0.0011525674 0.0029931095 -0.0069289146 0.00047810292 -389.14788 0 Loop time of 0.241603 on 1 procs for 303 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14772705 -389.147878168 -389.147878168 Force two-norm initial, final = 0.203274 2.54371e-05 Force max component initial, final = 0.180468 8.23709e-06 Final line search alpha, max atom move = 1 8.23709e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19003 | 0.19003 | 0.19003 | 0.0 | 78.65 Neigh | 0.019728 | 0.019728 | 0.019728 | 0.0 | 8.17 Comm | 0.0083556 | 0.0083556 | 0.0083556 | 0.0 | 3.46 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.13 Other | | 0.02313 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531612 -389.14475 -389.14475 -17.225743 -106.45284 -20.948343 75.723949 -389.14475 0 1531700 -389.1448 -389.1448 -0.81197389 -0.3817225 -1.6194035 -0.43479569 -389.1448 0 1531800 -389.1448 -389.1448 -0.38854524 0.12410331 -0.31416882 -0.97557022 -389.1448 0 1531900 -389.14481 -389.14481 -0.67250309 -0.59933652 0.14479868 -1.5629714 -389.14481 0 1532000 -389.14481 -389.14481 -0.32178365 -0.44913142 -0.37516715 -0.14105239 -389.14481 0 1532100 -389.14481 -389.14481 -0.0011721269 0.001522652 -0.0019501382 -0.0030888946 -389.14481 0 1532200 -389.14481 -389.14481 -0.0018587306 -0.0018734228 -0.002216244 -0.0014865249 -389.14481 0 1532300 -389.14481 -389.14481 -2.5157958e-05 -3.0267081e-05 -0.00033723673 0.00029202993 -389.14481 0 1532339 -389.14481 -389.14481 -5.5454839e-07 -6.2752901e-07 -5.6401441e-07 -4.7210176e-07 -389.14481 0 Loop time of 0.564289 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144751972 -389.144806008 -389.144806008 Force two-norm initial, final = 0.158464 3.03743e-08 Force max component initial, final = 0.12654 8.32589e-09 Final line search alpha, max atom move = 1 8.32589e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48096 | 0.48096 | 0.48096 | 0.0 | 85.23 Neigh | 0.0047255 | 0.0047255 | 0.0047255 | 0.0 | 0.84 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 3.17 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.13 Other | | 0.05987 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532339 -389.15323 -389.15323 -13.191978 -83.39194 -12.33475 56.150754 -389.15323 0 1532400 -389.15333 -389.15333 1.0068629 1.1242164 0.88969886 1.0066734 -389.15333 0 1532500 -389.15333 -389.15333 0.16093496 -0.20150568 0.27874921 0.40556134 -389.15333 0 1532600 -389.15333 -389.15333 0.68154068 0.35265881 0.9028626 0.78910062 -389.15333 0 1532700 -389.15333 -389.15333 -0.017136293 -0.0090173572 -0.014999115 -0.027392406 -389.15333 0 1532800 -389.15333 -389.15333 0.019698187 0.028814861 0.026354201 0.0039254974 -389.15333 0 1532900 -389.15333 -389.15333 -0.00019587178 -0.00022469512 -0.00017093023 -0.00019198999 -389.15333 0 1533000 -389.15333 -389.15333 6.068262e-07 5.8219369e-07 6.5174155e-07 5.8654334e-07 -389.15333 0 1533100 -389.15333 -389.15333 -6.5829404e-09 -2.8816859e-09 -6.4528982e-09 -1.0414237e-08 -389.15333 0 1533142 -389.15333 -389.15333 -2.4060129e-08 -9.5477611e-09 -3.1659398e-08 -3.0973228e-08 -389.15333 0 Loop time of 0.595578 on 1 procs for 803 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 = -389.153228889 -389.153332644 -389.153332644 Force two-norm initial, final = 0.126824 5.77921e-11 Force max component initial, final = 0.0991268 3.76326e-11 Final line search alpha, max atom move = 1 3.76326e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50719 | 0.50719 | 0.50719 | 0.0 | 85.16 Neigh | 0.0072453 | 0.0072453 | 0.0072453 | 0.0 | 1.22 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 3.15 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.13 Other | | 0.06142 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533142 -389.17191 -389.17191 30.073661 33.208384 -7.2572137 64.269812 -389.17191 0 1533200 -389.17206 -389.17206 -2.2703978 -1.6167101 -3.6572471 -1.5372362 -389.17206 0 1533300 -389.17206 -389.17206 -0.20414501 -0.16981566 -0.24744206 -0.19517731 -389.17206 0 1533400 -389.17206 -389.17206 -0.0021188028 -0.0029762193 -0.0020511336 -0.0013290554 -389.17206 0 1533500 -389.17206 -389.17206 -0.00028872061 -0.00030892782 -0.00027972009 -0.00027751393 -389.17206 0 1533538 -389.17206 -389.17206 3.2271922e-06 -8.9031838e-07 -1.1844585e-07 1.0690341e-05 -389.17206 0 Loop time of 0.302915 on 1 procs for 396 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 = -389.171912731 -389.172058348 -389.172058348 Force two-norm initial, final = 0.0994891 1.35181e-07 Force max component initial, final = 0.0763959 2.92904e-08 Final line search alpha, max atom move = 1 2.92904e-08 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25637 | 0.25637 | 0.25637 | 0.0 | 84.64 Neigh | 0.0045607 | 0.0045607 | 0.0045607 | 0.0 | 1.51 Comm | 0.0096452 | 0.0096452 | 0.0096452 | 0.0 | 3.18 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.13 Other | | 0.03188 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533538 -389.20272 -389.20272 -0.39089161 -14.216906 -27.885284 40.929516 -389.20272 0 1533600 -389.20299 -389.20299 -0.2142206 -2.2232518 0.56651813 1.0140718 -389.20299 0 1533700 -389.20299 -389.20299 1.6190112e-05 -0.015264182 0.011870805 0.0034419472 -389.20299 0 1533800 -389.20299 -389.20299 -2.8835839e-05 -0.00017687779 -5.3206104e-06 9.5690887e-05 -389.20299 0 1533900 -389.20299 -389.20299 6.0443676e-06 5.5695577e-06 6.0094582e-06 6.5540868e-06 -389.20299 0 1534000 -389.20299 -389.20299 -2.378937e-08 -3.6692657e-08 -5.584998e-08 2.1174526e-08 -389.20299 0 1534090 -389.20299 -389.20299 -2.3263937e-09 -2.1691192e-09 -4.1318313e-09 -6.7823063e-10 -389.20299 0 Loop time of 0.410798 on 1 procs for 552 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202724748 -389.202988645 -389.202988645 Force two-norm initial, final = 0.0910838 6.76505e-12 Force max component initial, final = 0.0486538 4.91172e-12 Final line search alpha, max atom move = 1 4.91172e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35084 | 0.35084 | 0.35084 | 0.0 | 85.41 Neigh | 0.0038061 | 0.0038061 | 0.0038061 | 0.0 | 0.93 Comm | 0.012849 | 0.012849 | 0.012849 | 0.0 | 3.13 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.13 Other | | 0.04267 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534090 -389.24466 -389.24466 -6.7724069 51.616563 -33.049173 -38.884611 -389.24466 0 1534100 -389.24504 -389.24504 -3.8925503 -4.2300192 -5.1996332 -2.2479985 -389.24504 0 1534200 -389.24505 -389.24505 0.027096809 0.0030055665 0.036737642 0.041547219 -389.24505 0 1534300 -389.24505 -389.24505 0.00012883623 -0.0026756853 0.0013104983 0.0017516957 -389.24505 0 1534400 -389.24505 -389.24505 0.00016810127 0.00017439037 0.00017016921 0.00015974423 -389.24505 0 1534500 -389.24505 -389.24505 -3.4535828e-05 -3.9068759e-05 -3.3636771e-05 -3.0901954e-05 -389.24505 0 1534600 -389.24505 -389.24505 -1.890647e-07 -2.7634141e-07 -2.0572805e-07 -8.5124629e-08 -389.24505 0 1534663 -389.24505 -389.24505 -1.9671469e-08 -1.5054914e-08 -2.1885908e-08 -2.2073586e-08 -389.24505 0 Loop time of 0.414219 on 1 procs for 573 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244664828 -389.245049618 -389.245049618 Force two-norm initial, final = 0.117074 4.11448e-11 Force max component initial, final = 0.0613574 2.62393e-11 Final line search alpha, max atom move = 1 2.62393e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35262 | 0.35262 | 0.35262 | 0.0 | 85.13 Neigh | 0.0054088 | 0.0054088 | 0.0054088 | 0.0 | 1.31 Comm | 0.013009 | 0.013009 | 0.013009 | 0.0 | 3.14 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.14 Other | | 0.0425 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534663 -389.29106 -389.29106 -65.705619 38.517936 -52.613386 -183.02141 -389.29106 0 1534700 -389.29181 -389.29181 32.261553 39.643821 13.323707 43.81713 -389.29181 0 1534800 -389.29183 -389.29183 1.2062394 2.061498 -0.32654449 1.8837648 -389.29183 0 1534900 -389.29183 -389.29183 0.0034249955 0.041103352 -0.015182304 -0.015646062 -389.29183 0 1535000 -389.29183 -389.29183 0.0035290019 0.0067377685 -0.0015084474 0.0053576847 -389.29183 0 1535100 -389.29183 -389.29183 -4.3458887e-07 -2.1367865e-05 3.0949724e-05 -1.0885626e-05 -389.29183 0 1535200 -389.29183 -389.29183 3.0375583e-08 5.2836111e-08 6.812463e-08 -2.9833993e-08 -389.29183 0 1535300 -389.29183 -389.29183 -1.2377163e-08 -1.4447925e-08 -1.7338456e-08 -5.3451077e-09 -389.29183 0 1535305 -389.29183 -389.29183 3.2498668e-08 3.3203235e-08 1.8272718e-08 4.6020052e-08 -389.29183 0 Loop time of 0.507621 on 1 procs for 642 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 = -389.291057525 -389.291834148 -389.291834148 Force two-norm initial, final = 0.250926 7.11227e-11 Force max component initial, final = 0.217557 5.47075e-11 Final line search alpha, max atom move = 1 5.47075e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42761 | 0.42761 | 0.42761 | 0.0 | 84.24 Neigh | 0.009937 | 0.009937 | 0.009937 | 0.0 | 1.96 Comm | 0.016071 | 0.016071 | 0.016071 | 0.0 | 3.17 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.14 Other | | 0.05318 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535305 -389.33732 -389.33732 -160.33288 -50.174598 -69.256739 -361.56729 -389.33732 0 1535400 -389.33916 -389.33916 -6.2179984 -9.7969811 -13.515885 4.6588707 -389.33916 0 1535500 -389.3392 -389.3392 -0.21651134 -3.7962327 -0.1432622 3.2899609 -389.3392 0 1535600 -389.3392 -389.3392 0.030233597 0.015709539 0.099708429 -0.024717178 -389.3392 0 1535700 -389.3392 -389.3392 0.10895484 0.051159945 0.14481987 0.1308847 -389.3392 0 1535800 -389.3392 -389.3392 0.00014260546 -0.00014484692 -0.00019583857 0.00076850187 -389.3392 0 1535900 -389.3392 -389.3392 7.7265103e-05 0.000108759 0.00011743023 5.6060806e-06 -389.3392 0 1536000 -389.3392 -389.3392 2.5318049e-06 3.9662667e-06 7.4711029e-06 -3.841955e-06 -389.3392 0 1536100 -389.3392 -389.3392 -3.5361917e-08 -2.0733408e-08 -4.1651811e-08 -4.3700532e-08 -389.3392 0 1536200 -389.3392 -389.3392 1.5269783e-09 5.3929815e-10 2.262342e-09 1.7792947e-09 -389.3392 0 1536209 -389.3392 -389.3392 -1.993291e-09 -2.5595734e-09 6.8464507e-10 -4.1049447e-09 -389.3392 0 Loop time of 0.724885 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337319908 -389.339197196 -389.339197196 Force two-norm initial, final = 0.45802 7.64054e-12 Force max component initial, final = 0.429752 4.87974e-12 Final line search alpha, max atom move = 1 4.87974e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58977 | 0.58977 | 0.58977 | 0.0 | 81.36 Neigh | 0.035609 | 0.035609 | 0.035609 | 0.0 | 4.91 Comm | 0.024115 | 0.024115 | 0.024115 | 0.0 | 3.33 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.13 Other | | 0.0743 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536209 -389.38315 -389.38315 -172.99442 -66.157764 -72.522572 -380.30294 -389.38315 0 1536300 -389.38502 -389.38502 3.9876967 3.4532941 2.4059822 6.1038138 -389.38502 0 1536400 -389.38504 -389.38504 0.3606454 0.22167739 0.58699138 0.27326741 -389.38504 0 1536500 -389.38504 -389.38504 0.43110947 0.90001748 0.74887002 -0.35555909 -389.38504 0 1536600 -389.38504 -389.38504 0.36769563 0.64883684 0.11821029 0.33603975 -389.38504 0 1536700 -389.38504 -389.38504 0.054053559 -0.028209405 0.10344621 0.086923867 -389.38504 0 1536800 -389.38504 -389.38504 0.072237305 0.22225271 0.14259915 -0.14813994 -389.38504 0 1536900 -389.38504 -389.38504 0.14204349 0.13984394 0.1740516 0.11223494 -389.38504 0 1537000 -389.38504 -389.38504 0.0035534798 0.0070577663 0.0035205188 8.2154157e-05 -389.38504 0 1537100 -389.38504 -389.38504 0.0038386351 -0.020712208 0.0063714722 0.025856641 -389.38504 0 1537200 -389.38504 -389.38504 0.00029409486 0.00038928555 0.00023382737 0.00025917164 -389.38504 0 1537300 -389.38504 -389.38504 3.6876831e-05 4.3923927e-05 4.1492745e-05 2.521382e-05 -389.38504 0 1537310 -389.38504 -389.38504 1.7797718e-06 -2.5074862e-06 5.9949729e-06 1.8518288e-06 -389.38504 0 Loop time of 0.857063 on 1 procs for 1101 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 = -389.383152235 -389.385037041 -389.385037041 Force two-norm initial, final = 0.482223 6.73278e-08 Force max component initial, final = 0.451887 1.57519e-08 Final line search alpha, max atom move = 1 1.57519e-08 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70451 | 0.70451 | 0.70451 | 0.0 | 82.20 Neigh | 0.035967 | 0.035967 | 0.035967 | 0.0 | 4.20 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 3.34 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.12 Other | | 0.08667 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 102 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537310 -389.41935 -389.41935 -113.08574 -50.499026 -62.526708 -226.23149 -389.41935 0 1537400 -389.42022 -389.42022 8.9069865 10.442759 10.566848 5.7113521 -389.42022 0 1537500 -389.42024 -389.42024 0.098264945 0.40837802 -0.20269402 0.089110831 -389.42024 0 1537600 -389.42024 -389.42024 0.50685275 0.989109 0.14958684 0.38186242 -389.42024 0 1537700 -389.42024 -389.42024 0.0089283619 0.011555475 0.0093961645 0.005833446 -389.42024 0 1537800 -389.42024 -389.42024 -0.00091467907 -0.0016893776 0.00035333557 -0.0014079952 -389.42024 0 1537900 -389.42024 -389.42024 -5.5549478e-05 -1.2426886e-05 -5.2065367e-05 -0.00010215618 -389.42024 0 1538000 -389.42024 -389.42024 -8.9125769e-06 -5.0295417e-06 -1.6154448e-05 -5.5537407e-06 -389.42024 0 1538100 -389.42024 -389.42024 3.064899e-09 5.8221737e-10 -5.0819941e-10 9.120679e-09 -389.42024 0 1538200 -389.42024 -389.42024 5.4843225e-09 1.741745e-08 -2.2198728e-08 2.1234245e-08 -389.42024 0 1538300 -389.42024 -389.42024 1.1008425e-08 -6.4823789e-09 3.3128544e-08 6.3791108e-09 -389.42024 0 1538400 -389.42024 -389.42024 -9.859733e-10 1.9179468e-09 6.1785045e-10 -5.4937171e-09 -389.42024 0 1538403 -389.42024 -389.42024 6.1195932e-10 2.8616305e-11 3.7681446e-10 1.4304472e-09 -389.42024 0 Loop time of 0.839975 on 1 procs for 1093 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419345009 -389.420237962 -389.420237962 Force two-norm initial, final = 0.2995 2.0444e-12 Force max component initial, final = 0.268737 1.69931e-12 Final line search alpha, max atom move = 1 1.69931e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70634 | 0.70634 | 0.70634 | 0.0 | 84.09 Neigh | 0.018996 | 0.018996 | 0.018996 | 0.0 | 2.26 Comm | 0.026871 | 0.026871 | 0.026871 | 0.0 | 3.20 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.03 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.13 Other | | 0.08649 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538403 -389.43631 -389.43631 -36.96977 -38.884958 -26.516373 -45.507979 -389.43631 0 1538500 -389.43647 -389.43647 0.51040327 1.1553735 1.2707901 -0.89495374 -389.43647 0 1538551 -389.43647 -389.43647 -0.029868336 -0.021910971 -0.018710293 -0.048983744 -389.43647 0 Loop time of 0.103969 on 1 procs for 148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43631034 -389.436468695 -389.436468695 Force two-norm initial, final = 0.0881766 9.77916e-05 Force max component initial, final = 0.0540484 5.81762e-05 Final line search alpha, max atom move = 1 5.81762e-05 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07987 | 0.07987 | 0.07987 | 0.0 | 76.82 Neigh | 0.011487 | 0.011487 | 0.011487 | 0.0 | 11.05 Comm | 0.0035939 | 0.0035939 | 0.0035939 | 0.0 | 3.46 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.12 Other | | 0.008878 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538551 -389.43057 -389.43057 -57.70533 -79.297953 -15.667402 -78.150635 -389.43057 0 1538600 -389.4306 -389.4306 1.2414342 1.8712991 0.88483128 0.96817232 -389.4306 0 1538700 -389.43061 -389.43061 0.43982167 0.39536539 0.73015017 0.19394946 -389.43061 0 1538800 -389.43061 -389.43061 0.03992573 0.086794281 -0.057340045 0.090322955 -389.43061 0 1538900 -389.43061 -389.43061 0.057635114 0.027773952 0.16251617 -0.017384776 -389.43061 0 1539000 -389.43061 -389.43061 -0.023947505 -0.014177966 -0.02740412 -0.030260428 -389.43061 0 1539100 -389.43061 -389.43061 0.0077143427 0.0072963833 0.0086644519 0.0071821929 -389.43061 0 1539106 -389.43061 -389.43061 0.002781239 0.0028254326 0.002600623 0.0029176614 -389.43061 0 Loop time of 0.440947 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430572033 -389.43060709 -389.43060709 Force two-norm initial, final = 0.133856 5.82331e-06 Force max component initial, final = 0.0941717 3.46485e-06 Final line search alpha, max atom move = 1 3.46485e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37125 | 0.37125 | 0.37125 | 0.0 | 84.19 Neigh | 0.008141 | 0.008141 | 0.008141 | 0.0 | 1.85 Comm | 0.013925 | 0.013925 | 0.013925 | 0.0 | 3.16 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.13 Other | | 0.04694 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539106 -389.39636 -389.39636 -0.9749464 -36.477085 24.444548 9.1076983 -389.39636 0 1539200 -389.39682 -389.39682 -0.039115411 -0.04914272 -0.034462963 -0.033740551 -389.39682 0 1539300 -389.39682 -389.39682 -0.00013918435 -0.00013775058 -0.00015499885 -0.00012480361 -389.39682 0 1539400 -389.39682 -389.39682 -2.7143401e-06 -3.7387393e-07 -1.4310881e-05 6.541735e-06 -389.39682 0 1539480 -389.39682 -389.39682 6.6459203e-07 2.7001533e-07 1.0900148e-06 6.3374597e-07 -389.39682 0 Loop time of 0.299816 on 1 procs for 374 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396360021 -389.396818847 -389.396818847 Force two-norm initial, final = 0.104805 1.59501e-09 Force max component initial, final = 0.0433156 1.29426e-09 Final line search alpha, max atom move = 1 1.29426e-09 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25417 | 0.25417 | 0.25417 | 0.0 | 84.78 Neigh | 0.0042751 | 0.0042751 | 0.0042751 | 0.0 | 1.43 Comm | 0.0093484 | 0.0093484 | 0.0093484 | 0.0 | 3.12 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.14 Other | | 0.03154 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 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 : 1539480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539480 -389.33173 -389.33173 187.23001 127.04158 87.012852 347.63561 -389.33173 0 1539500 -389.33426 -389.33426 -24.953919 -23.774216 -19.30818 -31.779359 -389.33426 0 1539600 -389.33437 -389.33437 -5.120143 -1.5558848 -2.7529796 -11.051565 -389.33437 0 1539700 -389.33437 -389.33437 -0.57105271 -0.90599362 -0.38248523 -0.4246793 -389.33437 0 1539800 -389.33437 -389.33437 -0.21853495 -0.31871306 -0.10019215 -0.23669965 -389.33437 0 1539900 -389.33437 -389.33437 -0.0014778276 -0.0053232823 0.015536171 -0.014646372 -389.33437 0 1540000 -389.33437 -389.33437 -0.0013480031 -0.0015019039 -0.00074807955 -0.0017940259 -389.33437 0 1540047 -389.33437 -389.33437 1.5864658e-05 -4.9041274e-05 -1.6299248e-05 0.0001129345 -389.33437 0 Loop time of 0.442249 on 1 procs for 567 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 = -389.331732479 -389.33437367 -389.33437367 Force two-norm initial, final = 0.49399 1.9534e-07 Force max component initial, final = 0.412808 1.34111e-07 Final line search alpha, max atom move = 1 1.34111e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35867 | 0.35867 | 0.35867 | 0.0 | 81.10 Neigh | 0.025218 | 0.025218 | 0.025218 | 0.0 | 5.70 Comm | 0.014631 | 0.014631 | 0.014631 | 0.0 | 3.31 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.13 Other | | 0.04306 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540047 -389.24406 -389.24406 257.27537 141.13426 67.839206 562.85264 -389.24406 0 1540100 -389.24882 -389.24882 57.597246 96.835228 28.932036 47.024473 -389.24882 0 1540200 -389.24892 -389.24892 -0.18318875 -0.6482632 0.13032363 -0.031626689 -389.24892 0 1540300 -389.24892 -389.24892 -0.16767965 -0.50207322 -0.57619583 0.57523009 -389.24892 0 1540400 -389.24892 -389.24892 0.40302336 0.29281635 0.57565639 0.34059735 -389.24892 0 1540500 -389.24892 -389.24892 -0.058542118 -0.0556751 -0.073654939 -0.046296316 -389.24892 0 1540579 -389.24892 -389.24892 0.00016412357 0.00038393254 -0.0014696506 0.0015780888 -389.24892 0 Loop time of 0.4228 on 1 procs for 532 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24405828 -389.248919523 -389.248919523 Force two-norm initial, final = 0.743618 2.65749e-06 Force max component initial, final = 0.668535 1.87426e-06 Final line search alpha, max atom move = 1 1.87426e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34237 | 0.34237 | 0.34237 | 0.0 | 80.98 Neigh | 0.023442 | 0.023442 | 0.023442 | 0.0 | 5.54 Comm | 0.014589 | 0.014589 | 0.014589 | 0.0 | 3.45 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.13 Other | | 0.04172 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540579 -389.13802 -389.13802 317.77296 141.56752 83.861912 727.88946 -389.13802 0 1540600 -389.14448 -389.14448 -25.734284 -9.3736544 3.1186552 -70.947854 -389.14448 0 1540700 -389.14516 -389.14516 7.3960243 4.7562435 -5.99305 23.424879 -389.14516 0 1540800 -389.14519 -389.14519 1.2537965 3.5101165 -0.049012409 0.30028533 -389.14519 0 1540900 -389.14519 -389.14519 0.79306359 0.077299421 1.082751 1.2191404 -389.14519 0 1541000 -389.14519 -389.14519 0.031055597 0.21003596 -0.19925712 0.082387951 -389.14519 0 1541100 -389.14519 -389.14519 -0.0031807072 -0.0027626019 -0.0034731204 -0.0033063994 -389.14519 0 1541188 -389.14519 -389.14519 -4.2435343e-06 -6.0491608e-06 -5.6646011e-06 -1.0168409e-06 -389.14519 0 Loop time of 0.507567 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.138023891 -389.145186974 -389.145186974 Force two-norm initial, final = 0.940699 1.37778e-08 Force max component initial, final = 0.864842 7.19199e-09 Final line search alpha, max atom move = 1 7.19199e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39728 | 0.39728 | 0.39728 | 0.0 | 78.27 Neigh | 0.041999 | 0.041999 | 0.041999 | 0.0 | 8.27 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 3.51 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.13 Other | | 0.04974 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 112 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541188 -389.02331 -389.02331 389.80166 181.36889 142.84658 845.18952 -389.02331 0 1541200 -389.03086 -389.03086 -0.25243455 -13.48328 -34.483817 47.209793 -389.03086 0 1541300 -389.03269 -389.03269 -41.896648 -33.240513 -53.154714 -39.294719 -389.03269 0 1541400 -389.03271 -389.03271 -0.024231579 -0.14751549 0.072322682 0.0024980672 -389.03271 0 1541500 -389.03271 -389.03271 -0.049967396 -0.2996778 0.061581876 0.088193738 -389.03271 0 1541600 -389.03271 -389.03271 -0.0025541792 0.0024189182 -0.0057799035 -0.0043015524 -389.03271 0 1541700 -389.03271 -389.03271 0.0076514937 0.0056661454 0.0094064269 0.0078819088 -389.03271 0 1541756 -389.03271 -389.03271 0.00029236925 0.0011046401 -0.00026945369 4.1921352e-05 -389.03271 0 Loop time of 0.445676 on 1 procs for 568 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 = -389.023306782 -389.032713719 -389.032713719 Force two-norm initial, final = 1.09543 1.36083e-06 Force max component initial, final = 1.00466 1.31421e-06 Final line search alpha, max atom move = 1 1.31421e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35571 | 0.35571 | 0.35571 | 0.0 | 79.81 Neigh | 0.03042 | 0.03042 | 0.03042 | 0.0 | 6.83 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 3.38 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.12 Other | | 0.04383 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541756 -388.9129 -388.9129 444.29451 267.69247 156.33579 908.85527 -388.9129 0 1541800 -388.92367 -388.92367 -97.578015 -31.501814 -149.85286 -111.37937 -388.92367 0 1541900 -388.92452 -388.92452 -5.4813811 -5.5068591 -8.3415598 -2.5957243 -388.92452 0 1542000 -388.92456 -388.92456 0.16141049 0.98887417 0.89631157 -1.4009543 -388.92456 0 1542100 -388.92456 -388.92456 0.053561428 0.090420294 -0.005225877 0.075489868 -388.92456 0 1542200 -388.92456 -388.92456 -0.033565848 -0.038470687 -0.035128927 -0.027097929 -388.92456 0 1542300 -388.92456 -388.92456 7.6979946e-06 0.00016095821 -0.00025457387 0.00011670965 -388.92456 0 1542400 -388.92456 -388.92456 -1.3765221e-06 -1.5240574e-06 -1.3670915e-06 -1.2384174e-06 -388.92456 0 1542500 -388.92456 -388.92456 9.4594912e-09 2.5824737e-08 -7.4899856e-08 7.7453592e-08 -388.92456 0 1542553 -388.92456 -388.92456 -5.0783773e-10 2.5555254e-09 4.8531133e-10 -4.56435e-09 -388.92456 0 Loop time of 0.654563 on 1 procs for 797 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 = -388.912897861 -388.924564175 -388.924564175 Force two-norm initial, final = 1.19194 7.45232e-12 Force max component initial, final = 1.08104 5.42847e-12 Final line search alpha, max atom move = 1 5.42847e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52202 | 0.52202 | 0.52202 | 0.0 | 79.75 Neigh | 0.043511 | 0.043511 | 0.043511 | 0.0 | 6.65 Comm | 0.022312 | 0.022312 | 0.022312 | 0.0 | 3.41 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.13 Other | | 0.06572 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542553 -388.82167 -388.82167 454.93581 394.76048 161.05156 808.99538 -388.82167 0 1542600 -388.83113 -388.83113 18.991475 11.019765 39.288481 6.6661788 -388.83113 0 1542700 -388.83146 -388.83146 -1.0230528 -1.0914581 -2.4222292 0.44452876 -388.83146 0 1542800 -388.83146 -388.83146 3.7506164 3.3432624 3.6675285 4.2410584 -388.83146 0 1542900 -388.83146 -388.83146 0.43267409 0.47908365 0.44487782 0.37406081 -388.83146 0 1543000 -388.83146 -388.83146 0.02149382 0.027547505 0.030083214 0.0068507406 -388.83146 0 1543100 -388.83146 -388.83146 0.00029255746 -0.00023107545 0.00029424604 0.00081450178 -388.83146 0 1543200 -388.83146 -388.83146 3.732545e-06 -0.00019019056 3.8138324e-06 0.00019757437 -388.83146 0 1543300 -388.83146 -388.83146 1.563163e-05 1.9118961e-05 1.4110753e-05 1.3665176e-05 -388.83146 0 1543400 -388.83146 -388.83146 -2.9564481e-09 -3.7007866e-09 2.9328928e-09 -8.1014506e-09 -388.83146 0 1543419 -388.83146 -388.83146 3.8484796e-08 5.2852527e-08 5.2415377e-08 1.0186483e-08 -388.83146 0 Loop time of 0.704293 on 1 procs for 866 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 = -388.821673497 -388.831464065 -388.831464065 Force two-norm initial, final = 1.13247 9.07922e-11 Force max component initial, final = 0.96315 6.29662e-11 Final line search alpha, max atom move = 1 6.29662e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56225 | 0.56225 | 0.56225 | 0.0 | 79.83 Neigh | 0.046892 | 0.046892 | 0.046892 | 0.0 | 6.66 Comm | 0.024499 | 0.024499 | 0.024499 | 0.0 | 3.48 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.12 Other | | 0.06962 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543419 -388.7447 -388.7447 338.64708 249.85682 100.01602 666.06842 -388.7447 0 1543500 -388.75263 -388.75263 -2.8248357 -1.7361237 -3.9180937 -2.8202897 -388.75263 0 1543600 -388.75288 -388.75288 -1.3247033 -0.44108689 -1.910925 -1.6220979 -388.75288 0 1543700 -388.75288 -388.75288 -1.5279936 -1.975327 -0.82177794 -1.7868758 -388.75288 0 1543800 -388.75289 -388.75289 0.054250009 0.0023813384 0.048265016 0.11210367 -388.75289 0 1543900 -388.75289 -388.75289 0.059993459 0.02258461 0.05761412 0.099781647 -388.75289 0 1544000 -388.75289 -388.75289 0.091009637 0.056704053 0.18388165 0.03244321 -388.75289 0 1544100 -388.75289 -388.75289 0.02719979 0.023363115 0.02643258 0.031803674 -388.75289 0 1544200 -388.75289 -388.75289 0.00097443039 -0.017804539 0.03703758 -0.01630975 -388.75289 0 1544300 -388.75289 -388.75289 0.00038418268 0.00028128935 0.0016541556 -0.00078289691 -388.75289 0 1544400 -388.75289 -388.75289 0.00061333626 0.0009628824 0.00042121473 0.00045591165 -388.75289 0 1544500 -388.75289 -388.75289 1.9989794e-05 9.0377491e-05 -0.00012437294 9.3964835e-05 -388.75289 0 1544600 -388.75289 -388.75289 1.0213002e-07 1.852382e-07 3.0485174e-07 -1.8369988e-07 -388.75289 0 1544700 -388.75289 -388.75289 -3.7541161e-09 -2.7597444e-09 2.7869392e-08 -3.6371996e-08 -388.75289 0 1544720 -388.75289 -388.75289 4.0869046e-10 3.7084034e-09 2.6112709e-09 -5.093603e-09 -388.75289 0 Loop time of 1.01501 on 1 procs for 1301 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.744703642 -388.752885876 -388.752885876 Force two-norm initial, final = 0.893723 8.80705e-12 Force max component initial, final = 0.793632 6.06884e-12 Final line search alpha, max atom move = 1 6.06884e-12 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85058 | 0.85058 | 0.85058 | 0.0 | 83.80 Neigh | 0.024689 | 0.024689 | 0.024689 | 0.0 | 2.43 Comm | 0.032826 | 0.032826 | 0.032826 | 0.0 | 3.23 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.03 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.14 Other | | 0.1052 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544720 -388.68378 -388.68378 255.32341 211.84443 30.692346 523.43345 -388.68378 0 1544800 -388.69083 -388.69083 -5.297532 -11.739597 -11.78019 7.6271914 -388.69083 0 1544900 -388.69107 -388.69107 -1.9035849 -4.9240198 3.9221125 -4.7088473 -388.69107 0 1545000 -388.69107 -388.69107 -8.7996106 -10.734597 -5.110283 -10.553952 -388.69107 0 1545100 -388.69108 -388.69108 0.0012098273 -0.027687534 0.013268434 0.018048582 -388.69108 0 1545200 -388.69108 -388.69108 0.00047053011 -0.00038091127 0.001679132 0.00011336964 -388.69108 0 1545300 -388.69108 -388.69108 0.0035683087 0.0038782778 0.0042239584 0.0026026897 -388.69108 0 1545400 -388.69108 -388.69108 0.00016419563 -0.00017436977 6.259661e-06 0.00066069702 -388.69108 0 1545500 -388.69108 -388.69108 5.297211e-07 -2.7640152e-06 3.9178999e-06 4.3527855e-07 -388.69108 0 1545514 -388.69108 -388.69108 2.8802418e-08 8.0629811e-08 1.3109745e-09 4.466469e-09 -388.69108 0 Loop time of 0.646873 on 1 procs for 794 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.683782507 -388.691075963 -388.691075963 Force two-norm initial, final = 0.70596 6.76508e-10 Force max component initial, final = 0.624164 1.78735e-10 Final line search alpha, max atom move = 1 1.78735e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50374 | 0.50374 | 0.50374 | 0.0 | 77.87 Neigh | 0.056934 | 0.056934 | 0.056934 | 0.0 | 8.80 Comm | 0.022683 | 0.022683 | 0.022683 | 0.0 | 3.51 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.12 Other | | 0.06257 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 150 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545514 -388.64257 -388.64257 160.46161 187.18784 -33.655822 327.8528 -388.64257 0 1545600 -388.64753 -388.64753 13.703392 -1.6709756 14.715522 28.06563 -388.64753 0 1545700 -388.6476 -388.6476 -0.34944839 1.3721445 -2.7475553 0.32706561 -388.6476 0 1545800 -388.6476 -388.6476 -0.50266537 -1.2403958 -0.24105421 -0.026546081 -388.6476 0 1545900 -388.6476 -388.6476 0.2492638 1.4646426 -0.41280517 -0.30404604 -388.6476 0 1546000 -388.6476 -388.6476 -0.0015735126 -0.00055783617 0.0076659251 -0.011828627 -388.6476 0 1546100 -388.6476 -388.6476 2.1126791e-05 6.5440874e-05 0.00025648612 -0.00025854662 -388.6476 0 1546200 -388.6476 -388.6476 -9.8699014e-05 -0.00011322471 -0.00018362195 7.4961438e-07 -388.6476 0 1546300 -388.6476 -388.6476 2.7136916e-07 -4.3738952e-07 8.8560439e-07 3.6589259e-07 -388.6476 0 1546400 -388.6476 -388.6476 5.8607855e-09 -1.532678e-08 6.1893541e-09 2.6719782e-08 -388.6476 0 1546466 -388.6476 -388.6476 5.1464696e-09 4.8343828e-09 -4.9012668e-10 1.1095153e-08 -388.6476 0 Loop time of 0.731403 on 1 procs for 952 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.642565976 -388.647600679 -388.647600679 Force two-norm initial, final = 0.476497 1.45198e-11 Force max component initial, final = 0.39129 1.32398e-11 Final line search alpha, max atom move = 1 1.32398e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59376 | 0.59376 | 0.59376 | 0.0 | 81.18 Neigh | 0.03896 | 0.03896 | 0.03896 | 0.0 | 5.33 Comm | 0.024639 | 0.024639 | 0.024639 | 0.0 | 3.37 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.12 Other | | 0.07299 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14236 ave 14236 max 14236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14236 Ave neighs/atom = 122.724 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546466 -388.61652 -388.61652 200.91174 292.87408 -28.76048 338.62161 -388.61652 0 1546500 -388.62009 -388.62009 10.784092 4.7327579 38.629838 -11.010321 -388.62009 0 1546600 -388.62062 -388.62062 -1.3239686 -0.72864875 -0.3759225 -2.8673345 -388.62062 0 1546700 -388.62066 -388.62066 -0.16357402 -0.41262276 -0.22395741 0.14585813 -388.62066 0 1546800 -388.62066 -388.62066 -0.29998961 -0.31503616 -0.26214402 -0.32278865 -388.62066 0 1546900 -388.62066 -388.62066 0.029021988 0.014951134 0.055991441 0.016123389 -388.62066 0 1547000 -388.62066 -388.62066 -0.00044715274 -0.0001507394 -0.00036359648 -0.00082712235 -388.62066 0 1547100 -388.62066 -388.62066 -3.3231778e-07 3.9007839e-06 -1.0414199e-05 5.5164615e-06 -388.62066 0 1547200 -388.62066 -388.62066 2.4501949e-08 1.908537e-07 3.35497e-07 -4.5284486e-07 -388.62066 0 1547300 -388.62066 -388.62066 -1.9479241e-10 9.6128e-10 -2.3330732e-09 7.8741598e-10 -388.62066 0 1547343 -388.62066 -388.62066 1.2375333e-09 4.045041e-10 1.4197327e-09 1.8883631e-09 -388.62066 0 Loop time of 0.705711 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616520898 -388.620662763 -388.620662763 Force two-norm initial, final = 0.551049 2.98995e-12 Force max component initial, final = 0.40442 2.25525e-12 Final line search alpha, max atom move = 1 2.25525e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55929 | 0.55929 | 0.55929 | 0.0 | 79.25 Neigh | 0.050427 | 0.050427 | 0.050427 | 0.0 | 7.15 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 3.47 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.13 Other | | 0.07043 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547343 -388.60825 -388.60825 227.83139 330.12898 -18.275274 371.64048 -388.60825 0 1547400 -388.61159 -388.61159 -24.246634 -102.66524 96.981352 -67.056018 -388.61159 0 1547500 -388.61203 -388.61203 -4.2256332 -18.51029 12.191658 -6.3582677 -388.61203 0 1547600 -388.61204 -388.61204 1.057176 0.99735902 1.3727233 0.80144559 -388.61204 0 1547700 -388.61204 -388.61204 -0.064946587 0.055700178 -0.057221181 -0.19331876 -388.61204 0 1547800 -388.61204 -388.61204 -0.027297189 -0.028983107 -0.028015522 -0.024892938 -388.61204 0 1547900 -388.61204 -388.61204 -0.015766049 -0.042960186 -0.012351144 0.008013182 -388.61204 0 1547932 -388.61204 -388.61204 -0.033233846 -0.047460313 -0.03464933 -0.017591895 -388.61204 0 Loop time of 0.454048 on 1 procs for 589 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608253991 -388.612043857 -388.612043857 Force two-norm initial, final = 0.603601 7.52989e-05 Force max component initial, final = 0.444163 5.67586e-05 Final line search alpha, max atom move = 1 5.67586e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37464 | 0.37464 | 0.37464 | 0.0 | 82.51 Neigh | 0.016922 | 0.016922 | 0.016922 | 0.0 | 3.73 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 3.31 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.13 Other | | 0.04678 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547932 -388.61041 -388.61041 90.006343 66.534185 -12.71754 216.20238 -388.61041 0 1548000 -388.61184 -388.61184 -16.265695 -49.230788 -11.017325 11.451028 -388.61184 0 1548100 -388.61269 -388.61269 -2.7455499 -3.0414104 -3.2531781 -1.9420612 -388.61269 0 1548200 -388.61272 -388.61272 -4.4911433 -9.0411543 -4.0007005 -0.43157501 -388.61272 0 1548300 -388.61273 -388.61273 -0.87530062 -2.305194 -3.2756608 2.9549529 -388.61273 0 1548400 -388.61273 -388.61273 0.078475692 0.042213111 0.097160311 0.096053654 -388.61273 0 1548500 -388.61273 -388.61273 0.006530293 -0.010502978 0.021848331 0.008245526 -388.61273 0 1548600 -388.61273 -388.61273 3.8981721e-06 -4.5387938e-05 0.00032709652 -0.00027001407 -388.61273 0 1548700 -388.61273 -388.61273 -0.00015180811 -0.00017544351 -1.8553215e-05 -0.0002614276 -388.61273 0 1548800 -388.61273 -388.61273 1.6576781e-08 -2.5390526e-09 5.6556576e-08 -4.287181e-09 -388.61273 0 1548900 -388.61273 -388.61273 2.5112553e-09 3.3360467e-09 1.2749958e-08 -8.5522385e-09 -388.61273 0 1548925 -388.61273 -388.61273 -2.7461655e-09 -7.8671426e-09 2.3109742e-09 -2.6823282e-09 -388.61273 0 Loop time of 0.779167 on 1 procs for 993 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610407859 -388.61272783 -388.61272783 Force two-norm initial, final = 0.274363 1.08852e-11 Force max component initial, final = 0.258616 9.42192e-12 Final line search alpha, max atom move = 1 9.42192e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61814 | 0.61814 | 0.61814 | 0.0 | 79.33 Neigh | 0.055444 | 0.055444 | 0.055444 | 0.0 | 7.12 Comm | 0.027185 | 0.027185 | 0.027185 | 0.0 | 3.49 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.12 Other | | 0.07726 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 148 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548925 -388.61492 -388.61492 -41.909195 -5.7861872 -0.0042516384 -119.93715 -388.61492 0 1549000 -388.61514 -388.61514 0.3372718 -0.57836141 0.97419553 0.61598129 -388.61514 0 1549100 -388.61516 -388.61516 -0.010636812 0.090085291 0.068165528 -0.19016125 -388.61516 0 1549200 -388.61516 -388.61516 -0.031138938 0.20766678 -0.28583362 -0.015249971 -388.61516 0 1549300 -388.61516 -388.61516 0.031414574 0.025447062 -0.00097861162 0.069775273 -388.61516 0 1549400 -388.61516 -388.61516 0.00035515112 0.0018539517 0.00081572175 -0.0016042201 -388.61516 0 1549500 -388.61516 -388.61516 -3.4893518e-07 -1.1762983e-07 -2.304249e-07 -6.9875082e-07 -388.61516 0 1549600 -388.61516 -388.61516 -1.0073647e-08 -4.466118e-08 -7.506908e-09 2.1947148e-08 -388.61516 0 1549645 -388.61516 -388.61516 2.002229e-08 3.8440531e-08 -8.0591784e-10 2.2432257e-08 -388.61516 0 Loop time of 0.557842 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614923837 -388.615158627 -388.615158627 Force two-norm initial, final = 0.144653 5.45207e-11 Force max component initial, final = 0.143624 4.60202e-11 Final line search alpha, max atom move = 1 4.60202e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46346 | 0.46346 | 0.46346 | 0.0 | 83.08 Neigh | 0.015553 | 0.015553 | 0.015553 | 0.0 | 2.79 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 3.32 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.13 Other | | 0.05944 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549645 -388.61691 -388.61691 -76.472702 -55.231455 21.077128 -195.26378 -388.61691 0 1549700 -388.61774 -388.61774 5.6186938 2.5004315 8.6460043 5.7096456 -388.61774 0 1549800 -388.61782 -388.61782 0.53991539 0.7014344 0.33559029 0.58272149 -388.61782 0 1549900 -388.61782 -388.61782 0.62323772 0.6344493 1.190246 0.045017869 -388.61782 0 1550000 -388.61782 -388.61782 -0.00074709473 0.064663713 -0.10056022 0.033655222 -388.61782 0 1550100 -388.61782 -388.61782 -0.025328738 0.052161317 -0.0090604916 -0.11908704 -388.61782 0 1550200 -388.61782 -388.61782 -0.090818415 -0.11754951 -0.093695058 -0.061210677 -388.61782 0 1550300 -388.61782 -388.61782 -0.031515081 -0.065835736 -0.050029237 0.021319731 -388.61782 0 1550400 -388.61782 -388.61782 0.069157025 0.038939678 0.081742381 0.086789014 -388.61782 0 1550500 -388.61782 -388.61782 -0.00054234128 0.003987491 -0.0013029754 -0.0043115394 -388.61782 0 1550600 -388.61782 -388.61782 1.8244997e-05 1.6946088e-05 2.2542569e-05 1.5246335e-05 -388.61782 0 1550700 -388.61782 -388.61782 -1.288847e-08 -4.191439e-08 -4.3421892e-08 4.6670871e-08 -388.61782 0 1550743 -388.61782 -388.61782 -7.6555506e-09 7.8722544e-08 1.3061948e-06 -1.407884e-06 -388.61782 0 Loop time of 0.845502 on 1 procs for 1098 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616905096 -388.617819352 -388.617819352 Force two-norm initial, final = 0.247902 2.33213e-09 Force max component initial, final = 0.233775 1.68569e-09 Final line search alpha, max atom move = 1 1.68569e-09 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70411 | 0.70411 | 0.70411 | 0.0 | 83.28 Neigh | 0.022695 | 0.022695 | 0.022695 | 0.0 | 2.68 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 3.26 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.13 Other | | 0.08983 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14136 Ave neighs/atom = 121.862 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550743 -388.62277 -388.62277 -175.39212 -250.04624 48.173655 -324.30377 -388.62277 0 1550800 -388.62542 -388.62542 3.0000267 -4.1839942 7.1930789 5.9909954 -388.62542 0 1550900 -388.62575 -388.62575 -5.3533715 -5.612577 -1.424588 -9.0229494 -388.62575 0 1551000 -388.62578 -388.62578 3.3414165 0.17709913 3.1074364 6.739714 -388.62578 0 1551100 -388.62578 -388.62578 -5.1394292 -6.1216891 -5.1795817 -4.1170169 -388.62578 0 1551200 -388.62579 -388.62579 -0.17522871 -0.21063943 -0.34730106 0.032254358 -388.62579 0 1551300 -388.62579 -388.62579 -0.32584444 -0.46516642 -0.53613591 0.023769008 -388.62579 0 1551400 -388.62579 -388.62579 -0.09922235 0.00026725136 -0.17836546 -0.11956884 -388.62579 0 1551479 -388.62579 -388.62579 -0.0064296967 0.023299685 -0.046245686 0.0036569109 -388.62579 0 Loop time of 0.591936 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.622770485 -388.625786473 -388.625786473 Force two-norm initial, final = 0.5011 6.84384e-05 Force max component initial, final = 0.388116 5.52944e-05 Final line search alpha, max atom move = 1 5.52944e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46896 | 0.46896 | 0.46896 | 0.0 | 79.23 Neigh | 0.042469 | 0.042469 | 0.042469 | 0.0 | 7.17 Comm | 0.020476 | 0.020476 | 0.020476 | 0.0 | 3.46 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.13 Other | | 0.05915 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551479 -388.64487 -388.64487 -268.82166 -341.95158 -4.5895011 -459.92391 -388.64487 0 1551500 -388.65043 -388.65043 21.572512 -160.40621 349.51157 -124.38782 -388.65043 0 1551600 -388.65357 -388.65357 -8.2709467 -10.997539 -12.1467 -1.6686005 -388.65357 0 1551700 -388.65384 -388.65384 -0.65594386 -0.74421714 -0.82812521 -0.39548925 -388.65384 0 1551800 -388.65385 -388.65385 1.715096 -0.10002179 1.8838757 3.3614342 -388.65385 0 1551900 -388.65385 -388.65385 -0.064370476 0.074406919 -0.099651456 -0.16786689 -388.65385 0 1552000 -388.65385 -388.65385 -0.29850138 -0.23136209 -0.2760773 -0.38806474 -388.65385 0 1552100 -388.65385 -388.65385 -0.032254937 -0.014155376 -0.018222039 -0.064387396 -388.65385 0 1552200 -388.65385 -388.65385 0.057203159 -0.051456839 -0.099424782 0.3224911 -388.65385 0 1552300 -388.65385 -388.65385 -0.050779104 -0.051503665 -0.05268284 -0.048150808 -388.65385 0 1552400 -388.65385 -388.65385 -0.03692845 -0.035408872 -0.046875466 -0.028501012 -388.65385 0 1552500 -388.65385 -388.65385 0.00053648744 0.0011979282 -0.0080049127 0.0084164469 -388.65385 0 1552600 -388.65385 -388.65385 2.2524979e-07 -1.6689918e-05 4.4539896e-05 -2.7174229e-05 -388.65385 0 1552627 -388.65385 -388.65385 -4.4294954e-05 -3.6369305e-05 -4.8661631e-05 -4.7853928e-05 -388.65385 0 Loop time of 0.912556 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644872598 -388.653851865 -388.653851865 Force two-norm initial, final = 0.698557 2.14903e-07 Force max component initial, final = 0.550041 5.80804e-08 Final line search alpha, max atom move = 1 5.80804e-08 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71502 | 0.71502 | 0.71502 | 0.0 | 78.35 Neigh | 0.073898 | 0.073898 | 0.073898 | 0.0 | 8.10 Comm | 0.032085 | 0.032085 | 0.032085 | 0.0 | 3.52 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.03 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.12 Other | | 0.09016 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 208 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552627 -388.69736 -388.69736 -161.18443 -172.01164 -34.259074 -277.28259 -388.69736 0 1552700 -388.70297 -388.70297 -30.344879 -60.522776 14.52734 -45.039202 -388.70297 0 1552800 -388.70368 -388.70368 3.5242289 0.71329302 6.5502447 3.3091489 -388.70368 0 1552900 -388.7037 -388.7037 -0.057362311 -0.16163683 -3.3330417 3.3225916 -388.7037 0 1553000 -388.7037 -388.7037 0.18597779 1.0012834 1.0242675 -1.4676175 -388.7037 0 1553100 -388.7037 -388.7037 -0.00047968353 0.020262403 -0.22406272 0.20236126 -388.7037 0 1553102 -388.7037 -388.7037 0.14191516 0.14240973 0.16142486 0.12191088 -388.7037 0 Loop time of 0.414536 on 1 procs for 475 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 = -388.697363973 -388.703703957 -388.703703957 Force two-norm initial, final = 0.419341 0.000305581 Force max component initial, final = 0.331097 0.000192526 Final line search alpha, max atom move = 1 0.000192526 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31144 | 0.31144 | 0.31144 | 0.0 | 75.13 Neigh | 0.047291 | 0.047291 | 0.047291 | 0.0 | 11.41 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 3.65 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.12 Other | | 0.04005 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553102 -388.76543 -388.76543 -243.50422 -216.76371 -110.47461 -403.27434 -388.76543 0 1553200 -388.77243 -388.77243 20.473399 43.603376 31.54014 -13.723317 -388.77243 0 1553300 -388.77252 -388.77252 0.13808315 0.28954638 -0.16539304 0.29009612 -388.77252 0 1553400 -388.77252 -388.77252 -0.36783519 -0.14919463 0.33327163 -1.2875826 -388.77252 0 1553500 -388.77252 -388.77252 -0.13485049 -0.14674591 -0.13462005 -0.12318552 -388.77252 0 1553600 -388.77252 -388.77252 0.019611175 0.024373501 -0.033138802 0.067598825 -388.77252 0 1553700 -388.77252 -388.77252 0.025625044 0.11349934 0.032851855 -0.069476061 -388.77252 0 1553800 -388.77252 -388.77252 0.019302698 0.020906865 0.014682208 0.02231902 -388.77252 0 1553900 -388.77252 -388.77252 -0.0025724207 -0.0007315431 -0.0025865464 -0.0043991726 -388.77252 0 1553947 -388.77252 -388.77252 0.00039466441 0.00046070541 0.00032318763 0.00040010019 -388.77252 0 Loop time of 0.626448 on 1 procs for 845 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 = -388.765430792 -388.772520713 -388.772520713 Force two-norm initial, final = 0.593449 8.77545e-07 Force max component initial, final = 0.481102 5.49205e-07 Final line search alpha, max atom move = 1 5.49205e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50248 | 0.50248 | 0.50248 | 0.0 | 80.21 Neigh | 0.040959 | 0.040959 | 0.040959 | 0.0 | 6.54 Comm | 0.021336 | 0.021336 | 0.021336 | 0.0 | 3.41 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.13 Other | | 0.06068 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 119 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553947 -388.84901 -388.84901 -286.10321 -230.77999 -128.65142 -498.87821 -388.84901 0 1554000 -388.85584 -388.85584 4.7705573 1.3341177 15.612748 -2.6351935 -388.85584 0 1554100 -388.85607 -388.85607 -0.44411653 -1.8151084 -1.1332397 1.6159985 -388.85607 0 1554200 -388.85608 -388.85608 -0.63887594 -0.5581479 -1.6985869 0.34010701 -388.85608 0 1554300 -388.85608 -388.85608 5.2056595 6.3057989 6.5190911 2.7920884 -388.85608 0 1554400 -388.85608 -388.85608 -0.051353009 -0.050537997 -0.060555946 -0.042965085 -388.85608 0 1554500 -388.85608 -388.85608 0.00052994778 0.0014076235 -0.004368174 0.0045503939 -388.85608 0 1554538 -388.85608 -388.85608 3.4312778e-05 3.1734998e-05 3.4607417e-05 3.6595918e-05 -388.85608 0 Loop time of 0.481404 on 1 procs for 591 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.849011472 -388.856077657 -388.856077657 Force two-norm initial, final = 0.70956 1.32337e-07 Force max component initial, final = 0.594696 4.36251e-08 Final line search alpha, max atom move = 1 4.36251e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38181 | 0.38181 | 0.38181 | 0.0 | 79.31 Neigh | 0.033661 | 0.033661 | 0.033661 | 0.0 | 6.99 Comm | 0.01672 | 0.01672 | 0.01672 | 0.0 | 3.47 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.12 Other | | 0.04852 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554538 -388.94495 -388.94495 -385.31017 -373.41034 -174.36664 -608.15353 -388.94495 0 1554600 -388.9545 -388.9545 -104.70679 -148.88361 -106.24509 -58.99168 -388.9545 0 1554700 -388.95536 -388.95536 -1.3537408 -1.0310474 -6.8056966 3.7755217 -388.95536 0 1554800 -388.95537 -388.95537 0.62052968 2.0394183 -1.5167207 1.3388915 -388.95537 0 1554900 -388.95537 -388.95537 7.2220221 10.34028 3.8676349 7.4581517 -388.95537 0 1555000 -388.95537 -388.95537 -0.048005526 0.038899066 -0.074437139 -0.10847851 -388.95537 0 1555100 -388.95537 -388.95537 -0.027236195 -0.039849169 -0.010728262 -0.031131154 -388.95537 0 1555198 -388.95537 -388.95537 -0.0068374652 -0.0081447829 -0.0052623805 -0.0071052322 -388.95537 0 Loop time of 0.537344 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.944951982 -388.955373825 -388.955373825 Force two-norm initial, final = 0.915273 2.27894e-05 Force max component initial, final = 0.724462 9.69416e-06 Final line search alpha, max atom move = 1 9.69416e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41861 | 0.41861 | 0.41861 | 0.0 | 77.90 Neigh | 0.046533 | 0.046533 | 0.046533 | 0.0 | 8.66 Comm | 0.018853 | 0.018853 | 0.018853 | 0.0 | 3.51 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.05259 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 123 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555198 -389.06272 -389.06272 -433.03303 -289.86821 -123.55233 -885.67856 -389.06272 0 1555200 -389.06332 -389.06332 -81.431985 -126.5607 -157.83198 40.096726 -389.06332 0 1555300 -389.0749 -389.0749 9.5697695 15.765921 2.4219411 10.521446 -389.0749 0 1555400 -389.07494 -389.07494 1.4553322 2.6928204 -0.28690056 1.9600767 -389.07494 0 1555500 -389.07494 -389.07494 0.52867943 1.7212778 -0.55029598 0.41505643 -389.07494 0 1555600 -389.07494 -389.07494 0.1829061 -0.25859068 0.76401141 0.043297582 -389.07494 0 1555700 -389.07495 -389.07495 -0.11863987 -0.30576523 0.18560285 -0.23575722 -389.07495 0 1555800 -389.07495 -389.07495 -0.077749232 0.043349819 -0.23702718 -0.039570337 -389.07495 0 1555900 -389.07495 -389.07495 -0.019903548 -0.029744737 -0.011173098 -0.01879281 -389.07495 0 1556000 -389.07495 -389.07495 0.00036416604 0.00052679448 0.0005443456 2.1358039e-05 -389.07495 0 1556100 -389.07495 -389.07495 -8.1131856e-05 -6.0742903e-05 -0.00015847855 -2.4174114e-05 -389.07495 0 1556200 -389.07495 -389.07495 2.6671985e-06 2.5999818e-06 2.812602e-06 2.5890116e-06 -389.07495 0 1556300 -389.07495 -389.07495 -4.5022119e-09 -3.3051325e-09 -6.1864345e-09 -4.0150688e-09 -389.07495 0 1556344 -389.07495 -389.07495 -8.9831427e-09 -3.6725484e-09 -1.5637087e-08 -7.6397929e-09 -389.07495 0 Loop time of 0.852943 on 1 procs for 1146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.062719109 -389.074945215 -389.074945215 Force two-norm initial, final = 1.15964 2.3149e-11 Force max component initial, final = 1.05402 1.85916e-11 Final line search alpha, max atom move = 1 1.85916e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70039 | 0.70039 | 0.70039 | 0.0 | 82.11 Neigh | 0.035124 | 0.035124 | 0.035124 | 0.0 | 4.12 Comm | 0.028778 | 0.028778 | 0.028778 | 0.0 | 3.37 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.13 Other | | 0.08731 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556344 -389.19041 -389.19041 -354.63992 -147.38188 -134.52556 -782.01232 -389.19041 0 1556400 -389.19894 -389.19894 20.240441 7.7060018 34.007414 19.007905 -389.19894 0 1556500 -389.19944 -389.19944 0.39833662 5.3079393 -8.3203339 4.2074044 -389.19944 0 1556600 -389.19945 -389.19945 0.36373383 0.44100807 0.20740049 0.44279294 -389.19945 0 1556700 -389.19945 -389.19945 2.3212354 3.0678655 2.0928643 1.8029762 -389.19945 0 1556800 -389.19945 -389.19945 -0.20171535 -0.3125832 0.16440378 -0.45696663 -389.19945 0 1556900 -389.19945 -389.19945 -0.07364487 -0.015627486 -0.28492614 0.079619011 -389.19945 0 1557000 -389.19945 -389.19945 -0.039413133 -0.088528035 -0.1080886 0.078377239 -389.19945 0 1557100 -389.19945 -389.19945 -0.00016985889 -0.00027596586 -0.0015230078 0.001289397 -389.19945 0 1557171 -389.19945 -389.19945 0.0018934389 -4.1283158e-05 0.0053494246 0.00037217532 -389.19945 0 Loop time of 0.654742 on 1 procs for 827 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190410275 -389.199451911 -389.199451911 Force two-norm initial, final = 1.0061 6.38685e-06 Force max component initial, final = 0.92983 6.35713e-06 Final line search alpha, max atom move = 1 6.35713e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52949 | 0.52949 | 0.52949 | 0.0 | 80.87 Neigh | 0.033276 | 0.033276 | 0.033276 | 0.0 | 5.08 Comm | 0.02235 | 0.02235 | 0.02235 | 0.0 | 3.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.12 Other | | 0.06864 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557171 -389.30854 -389.30854 -261.34785 -71.826505 -82.124677 -630.09235 -389.30854 0 1557200 -389.31471 -389.31471 -9.3237733 5.4799748 -18.624772 -14.826523 -389.31471 0 1557300 -389.31506 -389.31506 0.9019749 0.94324666 1.2397892 0.5228888 -389.31506 0 1557400 -389.31507 -389.31507 0.211115 0.35769218 -0.71326291 0.98891573 -389.31507 0 1557500 -389.31507 -389.31507 -1.0595099 -1.7420298 -0.55906824 -0.87743167 -389.31507 0 1557600 -389.31507 -389.31507 0.031016865 0.039642755 0.05059096 0.0028168811 -389.31507 0 1557700 -389.31507 -389.31507 0.0083507824 0.0025928143 0.0083176361 0.014141897 -389.31507 0 1557800 -389.31507 -389.31507 0.018240415 0.022108364 0.020675427 0.011937453 -389.31507 0 1557828 -389.31507 -389.31507 0.08717205 0.089000304 0.06954344 0.10297241 -389.31507 0 Loop time of 0.494114 on 1 procs for 657 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 = -389.308539714 -389.315066063 -389.315066063 Force two-norm initial, final = 0.807961 0.000192287 Force max component initial, final = 0.748753 0.000122388 Final line search alpha, max atom move = 1 0.000122388 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40896 | 0.40896 | 0.40896 | 0.0 | 82.77 Neigh | 0.018144 | 0.018144 | 0.018144 | 0.0 | 3.67 Comm | 0.016303 | 0.016303 | 0.016303 | 0.0 | 3.30 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.13 Other | | 0.04992 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557828 -389.4085 -389.4085 -224.01289 -79.553332 -91.900421 -500.58492 -389.4085 0 1557900 -389.41318 -389.41318 1.0840114 -5.3949976 4.8848036 3.7622281 -389.41318 0 1558000 -389.41323 -389.41323 2.9846665 1.4450969 2.5673915 4.9415112 -389.41323 0 1558100 -389.41323 -389.41323 1.5377482 1.2587018 2.9354601 0.41908268 -389.41323 0 1558200 -389.41323 -389.41323 -0.48229666 -0.72822199 0.16043084 -0.87909883 -389.41323 0 1558300 -389.41323 -389.41323 0.047700464 -0.022130272 -0.010196149 0.17542781 -389.41323 0 1558400 -389.41323 -389.41323 0.0087398616 0.0063702873 -0.014212295 0.034061593 -389.41323 0 1558500 -389.41323 -389.41323 0.0062288025 0.0094779449 0.0066963175 0.0025121452 -389.41323 0 1558600 -389.41323 -389.41323 4.6108885e-05 0.00085303814 -0.00074086886 2.6157378e-05 -389.41323 0 1558700 -389.41323 -389.41323 -2.0070405e-07 -9.205066e-07 5.8723388e-07 -2.6883942e-07 -389.41323 0 1558713 -389.41323 -389.41323 -1.6773568e-08 6.4838667e-07 -6.3850634e-07 -6.0201038e-08 -389.41323 0 Loop time of 0.683588 on 1 procs for 885 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 = -389.408498421 -389.413233051 -389.413233051 Force two-norm initial, final = 0.655707 1.19093e-09 Force max component initial, final = 0.594611 7.69763e-10 Final line search alpha, max atom move = 1 7.69763e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55008 | 0.55008 | 0.55008 | 0.0 | 80.47 Neigh | 0.041651 | 0.041651 | 0.041651 | 0.0 | 6.09 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 3.38 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.12 Other | | 0.06777 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558713 -389.48693 -389.48693 -126.92934 -3.1071502 -82.643691 -295.03719 -389.48693 0 1558800 -389.48927 -389.48927 6.785491 6.2230695 7.2975664 6.8358371 -389.48927 0 1558900 -389.48929 -389.48929 -0.028726928 0.71713109 -1.7819863 0.97867445 -389.48929 0 1559000 -389.48929 -389.48929 0.012860795 -0.046717862 -0.021849907 0.10715015 -389.48929 0 1559100 -389.48929 -389.48929 -0.66346389 -0.83692216 -0.26159603 -0.89187349 -389.48929 0 1559200 -389.48929 -389.48929 3.5484461e-05 0.00028949625 -8.622886e-05 -9.6814009e-05 -389.48929 0 1559300 -389.48929 -389.48929 -6.0932703e-05 2.9973315e-05 0.00070475963 -0.00091753106 -389.48929 0 1559400 -389.48929 -389.48929 -5.5337483e-08 -2.5113363e-07 -5.40076e-07 6.2519718e-07 -389.48929 0 1559425 -389.48929 -389.48929 4.7391292e-08 1.8083694e-06 -1.3627289e-06 -3.0346662e-07 -389.48929 0 Loop time of 0.542859 on 1 procs for 712 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 = -389.486926971 -389.489285865 -389.489285865 Force two-norm initial, final = 0.401977 4.40458e-09 Force max component initial, final = 0.350325 2.14639e-09 Final line search alpha, max atom move = 1 2.14639e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44808 | 0.44808 | 0.44808 | 0.0 | 82.54 Neigh | 0.020533 | 0.020533 | 0.020533 | 0.0 | 3.78 Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 3.28 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.12 Other | | 0.05562 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 53 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559425 -389.53469 -389.53469 -58.37688 71.170417 -16.348676 -229.95238 -389.53469 0 1559500 -389.53551 -389.53551 -0.58097529 0.093965598 -1.0978524 -0.73903903 -389.53551 0 1559600 -389.53552 -389.53552 1.7987024 1.2221725 2.1941285 1.9798063 -389.53552 0 1559700 -389.53552 -389.53552 0.0023098994 0.011413265 -0.043061587 0.038578021 -389.53552 0 1559800 -389.53552 -389.53552 -0.00039524186 -0.00039342761 -0.00043557412 -0.00035672385 -389.53552 0 1559809 -389.53552 -389.53552 0.00063092159 -0.0008521939 0.00050307345 0.0022418852 -389.53552 0 Loop time of 0.305161 on 1 procs for 384 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.534692781 -389.535515629 -389.535515629 Force two-norm initial, final = 0.300882 2.91971e-06 Force max component initial, final = 0.272982 2.66186e-06 Final line search alpha, max atom move = 1 2.66186e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24563 | 0.24563 | 0.24563 | 0.0 | 80.49 Neigh | 0.017552 | 0.017552 | 0.017552 | 0.0 | 5.75 Comm | 0.010425 | 0.010425 | 0.010425 | 0.0 | 3.42 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.13 Other | | 0.03108 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559809 -389.54719 -389.54719 33.185138 79.330764 44.998973 -24.774323 -389.54719 0 1559900 -389.54721 -389.54721 0.01647503 0.027619159 0.0053584749 0.016447455 -389.54721 0 1560000 -389.54721 -389.54721 -0.0019233723 -0.020597623 0.006250467 0.0085770393 -389.54721 0 1560100 -389.54721 -389.54721 -8.3329257e-05 -0.00068323635 0.0001755144 0.00025773418 -389.54721 0 1560200 -389.54721 -389.54721 -4.1062405e-08 -3.6847038e-06 8.4547187e-07 2.7160447e-06 -389.54721 0 1560300 -389.54721 -389.54721 -1.2427095e-07 -1.9419817e-07 -1.2671584e-07 -5.189886e-08 -389.54721 0 1560306 -389.54721 -389.54721 -2.7812607e-07 -4.0755734e-07 -3.0163482e-07 -1.2518604e-07 -389.54721 0 Loop time of 0.372026 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547194249 -389.547209468 -389.547209468 Force two-norm initial, final = 0.112863 6.20938e-10 Force max component initial, final = 0.094167 4.83758e-10 Final line search alpha, max atom move = 1 4.83758e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31862 | 0.31862 | 0.31862 | 0.0 | 85.64 Neigh | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 0.40 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 3.12 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.13 Other | | 0.03972 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 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 : 1560306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560306 -389.52798 -389.52798 88.914286 44.418202 68.955458 153.3692 -389.52798 0 1560400 -389.52852 -389.52852 -1.6032345 -3.9420784 -3.2297184 2.3620931 -389.52852 0 1560500 -389.52852 -389.52852 -0.017932062 0.054860144 -0.23451119 0.12585486 -389.52852 0 1560600 -389.52852 -389.52852 -0.02567874 -0.028230724 -0.018307824 -0.030497673 -389.52852 0 1560700 -389.52852 -389.52852 -0.00099286486 -0.001901925 -0.00054662187 -0.00053004766 -389.52852 0 1560800 -389.52852 -389.52852 -1.8494341e-06 -1.923451e-06 -1.873543e-06 -1.7513082e-06 -389.52852 0 1560894 -389.52852 -389.52852 7.9685023e-09 1.6094035e-09 7.4289757e-09 1.4867128e-08 -389.52852 0 Loop time of 0.44716 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527979096 -389.528522364 -389.528522364 Force two-norm initial, final = 0.223084 2.35877e-11 Force max component initial, final = 0.182059 1.7648e-11 Final line search alpha, max atom move = 1 1.7648e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37381 | 0.37381 | 0.37381 | 0.0 | 83.60 Neigh | 0.0098941 | 0.0098941 | 0.0098941 | 0.0 | 2.21 Comm | 0.01488 | 0.01488 | 0.01488 | 0.0 | 3.33 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.13 Other | | 0.04788 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560894 -389.48585 -389.48585 82.881138 3.6631316 66.931193 178.04909 -389.48585 0 1560900 -389.4866 -389.4866 9.4868773 -33.427365 23.865017 38.02298 -389.4866 0 1561000 -389.4868 -389.4868 -0.39634768 -1.1646541 -0.26190208 0.23751314 -389.4868 0 1561100 -389.4868 -389.4868 0.17395387 0.56502197 0.36561703 -0.4087774 -389.4868 0 1561200 -389.4868 -389.4868 -6.0027046e-06 0.0019234354 6.2687447e-05 -0.0020041309 -389.4868 0 1561300 -389.4868 -389.4868 -1.6442265e-05 -3.2355756e-05 1.0067743e-06 -1.7977812e-05 -389.4868 0 1561331 -389.4868 -389.4868 1.284271e-05 -5.5453805e-06 6.8169906e-06 3.7256519e-05 -389.4868 0 Loop time of 0.356777 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.48585297 -389.486802383 -389.486802383 Force two-norm initial, final = 0.255562 4.70988e-08 Force max component initial, final = 0.211383 4.42299e-08 Final line search alpha, max atom move = 1 4.42299e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29498 | 0.29498 | 0.29498 | 0.0 | 82.68 Neigh | 0.010915 | 0.010915 | 0.010915 | 0.0 | 3.06 Comm | 0.011849 | 0.011849 | 0.011849 | 0.0 | 3.32 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.12 Other | | 0.03847 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561331 -389.42911 -389.42911 108.50745 -36.082959 79.937628 281.66769 -389.42911 0 1561400 -389.43057 -389.43057 -1.942387 -2.4549462 -1.3007423 -2.0714724 -389.43057 0 1561500 -389.43059 -389.43059 0.057447028 -0.024759249 -0.033738487 0.23083882 -389.43059 0 1561600 -389.43059 -389.43059 -0.0014994558 -0.042210042 -0.21699564 0.25470732 -389.43059 0 1561700 -389.43059 -389.43059 -0.11006865 -0.095642746 -0.12780613 -0.10675706 -389.43059 0 1561800 -389.43059 -389.43059 -0.0014638622 0.0012134186 -0.0032730805 -0.0023319248 -389.43059 0 1561900 -389.43059 -389.43059 -2.5007891e-06 3.4820331e-06 -6.6042253e-06 -4.3801752e-06 -389.43059 0 1562000 -389.43059 -389.43059 -1.4647546e-07 -1.4919458e-07 -6.3381428e-08 -2.2685037e-07 -389.43059 0 1562100 -389.43059 -389.43059 2.1780067e-08 2.6291565e-08 2.6802907e-08 1.224573e-08 -389.43059 0 1562105 -389.43059 -389.43059 3.5696773e-08 5.6565486e-08 5.6708024e-08 -6.1831913e-09 -389.43059 0 Loop time of 0.588079 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429112501 -389.430586803 -389.430586803 Force two-norm initial, final = 0.378236 9.57192e-11 Force max component initial, final = 0.334441 6.73424e-11 Final line search alpha, max atom move = 1 6.73424e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49145 | 0.49145 | 0.49145 | 0.0 | 83.57 Neigh | 0.013752 | 0.013752 | 0.013752 | 0.0 | 2.34 Comm | 0.019428 | 0.019428 | 0.019428 | 0.0 | 3.30 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.13 Other | | 0.0625 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562105 -389.36681 -389.36681 104.90428 -70.132984 66.318585 318.52723 -389.36681 0 1562200 -389.36838 -389.36838 -1.8935166 0.98808402 -3.1730986 -3.4955354 -389.36838 0 1562300 -389.36839 -389.36839 -0.20660597 -0.19650249 -0.19080875 -0.23250667 -389.36839 0 1562400 -389.36839 -389.36839 0.064899457 0.12932165 0.065444928 -6.8209193e-05 -389.36839 0 1562500 -389.36839 -389.36839 -0.18051765 -0.15953693 -0.098023066 -0.28399296 -389.36839 0 1562576 -389.36839 -389.36839 -0.0014616348 -0.0018544502 -0.00045447666 -0.0020759775 -389.36839 0 Loop time of 0.356089 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366809286 -389.368390004 -389.368390004 Force two-norm initial, final = 0.420711 4.56092e-06 Force max component initial, final = 0.378267 2.46496e-06 Final line search alpha, max atom move = 1 2.46496e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28448 | 0.28448 | 0.28448 | 0.0 | 79.89 Neigh | 0.024498 | 0.024498 | 0.024498 | 0.0 | 6.88 Comm | 0.012202 | 0.012202 | 0.012202 | 0.0 | 3.43 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.12 Other | | 0.0344 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562576 -389.42749 -389.42749 -73.666641 -12.977757 49.729008 -257.75117 -389.42749 0 1562600 -389.42861 -389.42861 -8.4243002 -1.9842038 0.9408382 -24.229535 -389.42861 0 1562700 -389.42873 -389.42873 -0.40783404 -0.80013246 -0.35287827 -0.070491386 -389.42873 0 1562800 -389.42873 -389.42873 0.028719707 -0.38388911 0.018206575 0.45184166 -389.42873 0 1562900 -389.42873 -389.42873 -0.0089499467 -0.001095467 -0.10372692 0.077972549 -389.42873 0 1563000 -389.42873 -389.42873 -0.0079475644 -0.0091372601 -0.013763786 -0.00094164726 -389.42873 0 1563100 -389.42873 -389.42873 -3.4869625e-06 1.2397205e-05 6.6714082e-06 -2.95295e-05 -389.42873 0 1563200 -389.42873 -389.42873 3.4488151e-06 2.6961644e-06 4.8765826e-06 2.7736983e-06 -389.42873 0 1563232 -389.42873 -389.42873 -2.1835357e-05 -2.5049028e-05 -2.1988863e-05 -1.846818e-05 -389.42873 0 Loop time of 0.509504 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427489435 -389.428728582 -389.428728582 Force two-norm initial, final = 0.334684 4.53053e-08 Force max component initial, final = 0.306142 2.97478e-08 Final line search alpha, max atom move = 1 2.97478e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42441 | 0.42441 | 0.42441 | 0.0 | 83.30 Neigh | 0.014708 | 0.014708 | 0.014708 | 0.0 | 2.89 Comm | 0.016652 | 0.016652 | 0.016652 | 0.0 | 3.27 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.12 Other | | 0.05295 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563232 -389.37273 -389.37273 38.937964 -145.88355 32.599358 230.09808 -389.37273 0 1563300 -389.37354 -389.37354 3.5435823 5.0059148 2.43068 3.194152 -389.37354 0 1563400 -389.37356 -389.37356 -0.16623578 -0.1158592 -0.072510548 -0.31033758 -389.37356 0 1563500 -389.37356 -389.37356 0.32995863 0.2476843 0.6032195 0.13897209 -389.37356 0 1563600 -389.37356 -389.37356 -0.071005554 -0.11767888 0.064514629 -0.15985242 -389.37356 0 1563700 -389.37356 -389.37356 -0.012488831 -0.020446475 -0.032418861 0.015398843 -389.37356 0 1563800 -389.37356 -389.37356 -0.00066447296 -0.0028141362 -0.0063883572 0.0072090745 -389.37356 0 1563900 -389.37356 -389.37356 0.0030675344 -0.0055147084 -0.0014711956 0.016188507 -389.37356 0 1563920 -389.37356 -389.37356 0.0077739611 0.0078579253 0.0086622282 0.0068017296 -389.37356 0 Loop time of 0.547485 on 1 procs for 688 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372733353 -389.373556311 -389.373556311 Force two-norm initial, final = 0.341463 1.86785e-05 Force max component initial, final = 0.27326 1.02879e-05 Final line search alpha, max atom move = 1 1.02879e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44797 | 0.44797 | 0.44797 | 0.0 | 81.82 Neigh | 0.025515 | 0.025515 | 0.025515 | 0.0 | 4.66 Comm | 0.018262 | 0.018262 | 0.018262 | 0.0 | 3.34 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.05494 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563920 -389.3226 -389.3226 40.329671 -119.73281 27.761522 212.9603 -389.3226 0 1564000 -389.32322 -389.32322 -3.2166102 -1.371296 -7.8604981 -0.41803655 -389.32322 0 1564100 -389.32322 -389.32322 -2.5390287 -2.4616525 -4.6996593 -0.45577446 -389.32322 0 1564200 -389.32322 -389.32322 -1.7322342 -1.4225338 -3.8334636 0.059294725 -389.32322 0 1564300 -389.32323 -389.32323 0.38321226 0.17174309 0.58010159 0.39779212 -389.32323 0 1564400 -389.32323 -389.32323 -0.032526618 -0.062538095 0.16005612 -0.19509788 -389.32323 0 1564500 -389.32323 -389.32323 0.0017709618 0.089092368 -0.01185721 -0.071922273 -389.32323 0 1564600 -389.32323 -389.32323 -0.025939885 -0.018336341 -0.10160389 0.042120577 -389.32323 0 1564700 -389.32323 -389.32323 0.00049941001 7.6735219e-05 -0.0011403585 0.0025618533 -389.32323 0 1564800 -389.32323 -389.32323 -7.951184e-07 -2.974688e-06 -1.6532494e-06 2.2425822e-06 -389.32323 0 1564851 -389.32323 -389.32323 -3.7538515e-06 -3.330867e-06 -2.2647641e-06 -5.6659233e-06 -389.32323 0 Loop time of 0.706016 on 1 procs for 931 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 = -389.322603513 -389.323227012 -389.323227012 Force two-norm initial, final = 0.304915 8.43557e-09 Force max component initial, final = 0.252926 6.72814e-09 Final line search alpha, max atom move = 1 6.72814e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58894 | 0.58894 | 0.58894 | 0.0 | 83.42 Neigh | 0.020318 | 0.020318 | 0.020318 | 0.0 | 2.88 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 3.22 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.14 Other | | 0.07287 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564851 -389.28135 -389.28135 96.977107 14.990672 38.032252 237.9084 -389.28135 0 1564900 -389.28198 -389.28198 -2.1339948 -8.223771 4.6475073 -2.8257207 -389.28198 0 1565000 -389.28201 -389.28201 0.16987207 0.16204895 0.21122338 0.13634389 -389.28201 0 1565100 -389.28201 -389.28201 0.006404287 0.0079873803 0.051192365 -0.039966885 -389.28201 0 1565200 -389.28201 -389.28201 -0.13572762 -0.1224008 -0.15068947 -0.13409259 -389.28201 0 1565300 -389.28201 -389.28201 -0.00040705699 0.0011128787 -0.0043797241 0.0020456744 -389.28201 0 1565400 -389.28201 -389.28201 -0.0007099117 0.0013553717 -0.0017486114 -0.0017364955 -389.28201 0 1565500 -389.28201 -389.28201 -8.1097622e-05 -5.4419201e-05 -9.8969383e-05 -8.9904281e-05 -389.28201 0 1565600 -389.28201 -389.28201 7.6533783e-09 -9.1270136e-07 -1.0045157e-06 1.9401772e-06 -389.28201 0 1565653 -389.28201 -389.28201 -2.5959381e-08 -2.156197e-08 -2.6479669e-08 -2.9836506e-08 -389.28201 0 Loop time of 0.621281 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 = -389.281352442 -389.282008807 -389.282008807 Force two-norm initial, final = 0.299681 6.68389e-11 Force max component initial, final = 0.282577 3.54361e-11 Final line search alpha, max atom move = 1 3.54361e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51811 | 0.51811 | 0.51811 | 0.0 | 83.39 Neigh | 0.0172 | 0.0172 | 0.0172 | 0.0 | 2.77 Comm | 0.02013 | 0.02013 | 0.02013 | 0.0 | 3.24 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.13 Other | | 0.06481 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 45 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565653 -389.25182 -389.25182 89.195977 36.957861 21.829899 208.80017 -389.25182 0 1565700 -389.25223 -389.25223 2.447871 8.6511898 5.2061637 -6.5137406 -389.25223 0 1565800 -389.25226 -389.25226 0.25741275 0.040614572 -0.093007223 0.82463091 -389.25226 0 1565900 -389.25226 -389.25226 -0.046236562 0.030169855 -0.30525552 0.13637598 -389.25226 0 1566000 -389.25226 -389.25226 2.0787846e-05 0.028650476 -0.018023963 -0.01056415 -389.25226 0 1566100 -389.25226 -389.25226 9.1103745e-05 0.00010378154 9.6884325e-05 7.264537e-05 -389.25226 0 1566200 -389.25226 -389.25226 -2.5897553e-08 -3.4979839e-07 -2.9464127e-07 5.6674701e-07 -389.25226 0 1566300 -389.25226 -389.25226 -1.9933936e-09 4.3191782e-10 -7.3561469e-10 -5.676484e-09 -389.25226 0 1566314 -389.25226 -389.25226 3.1009419e-09 9.7716493e-09 -2.2708319e-09 1.8020084e-09 -389.25226 0 Loop time of 0.493992 on 1 procs for 661 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251822253 -389.252258081 -389.252258081 Force two-norm initial, final = 0.262391 1.26646e-11 Force max component initial, final = 0.24804 1.16091e-11 Final line search alpha, max atom move = 1 1.16091e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40748 | 0.40748 | 0.40748 | 0.0 | 82.49 Neigh | 0.018806 | 0.018806 | 0.018806 | 0.0 | 3.81 Comm | 0.016245 | 0.016245 | 0.016245 | 0.0 | 3.29 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.13 Other | | 0.05069 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566314 -389.23162 -389.23162 96.795188 109.72285 10.494597 170.16812 -389.23162 0 1566400 -389.23187 -389.23187 0.99468963 0.7639133 2.4420797 -0.2219241 -389.23187 0 1566500 -389.23187 -389.23187 0.84088593 1.7316298 -0.055228755 0.84625673 -389.23187 0 1566600 -389.23187 -389.23187 1.1232608 0.21845 2.0672812 1.0840511 -389.23187 0 1566700 -389.23188 -389.23188 -0.31534491 -2.2122181 0.03162826 1.2345551 -389.23188 0 1566800 -389.23188 -389.23188 0.0012768803 0.0045354425 0.0006858495 -0.0013906511 -389.23188 0 1566900 -389.23188 -389.23188 0.0016729129 0.0013241211 0.0012403043 0.0024543133 -389.23188 0 1566947 -389.23188 -389.23188 -0.0012585803 -0.0004574589 -0.0012060377 -0.0021122444 -389.23188 0 Loop time of 0.496473 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.231618749 -389.231877228 -389.231877228 Force two-norm initial, final = 0.245776 3.16427e-06 Force max component initial, final = 0.202173 2.50953e-06 Final line search alpha, max atom move = 1 2.50953e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41285 | 0.41285 | 0.41285 | 0.0 | 83.16 Neigh | 0.013898 | 0.013898 | 0.013898 | 0.0 | 2.80 Comm | 0.016726 | 0.016726 | 0.016726 | 0.0 | 3.37 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.13 Other | | 0.05222 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566947 -389.22063 -389.22063 61.562299 53.565356 2.2949032 128.82664 -389.22063 0 1567000 -389.22073 -389.22073 -0.67248127 -8.1230404 3.0564669 3.0491297 -389.22073 0 1567100 -389.22073 -389.22073 -0.55543664 -0.52445951 -0.35714872 -0.78470171 -389.22073 0 1567200 -389.22073 -389.22073 0.060827594 0.083407687 -0.19539776 0.29447286 -389.22073 0 1567300 -389.22073 -389.22073 0.077040273 0.6123397 -0.065665972 -0.31555291 -389.22073 0 1567400 -389.22073 -389.22073 0.055492454 0.06642372 0.055485093 0.044568549 -389.22073 0 1567441 -389.22073 -389.22073 0.0005539729 0.00026319626 0.00059314318 0.00080557924 -389.22073 0 Loop time of 0.38307 on 1 procs for 494 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22063456 -389.22073439 -389.22073439 Force two-norm initial, final = 0.167389 2.31304e-06 Force max component initial, final = 0.153076 9.57186e-07 Final line search alpha, max atom move = 1 9.57186e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31646 | 0.31646 | 0.31646 | 0.0 | 82.61 Neigh | 0.013407 | 0.013407 | 0.013407 | 0.0 | 3.50 Comm | 0.012717 | 0.012717 | 0.012717 | 0.0 | 3.32 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.13 Other | | 0.03988 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567441 -389.21517 -389.21517 -19.482782 -107.60825 -23.906168 73.066069 -389.21517 0 1567500 -389.21522 -389.21522 1.247205 -0.31805138 1.4378268 2.6218396 -389.21522 0 1567600 -389.21522 -389.21522 0.8255704 1.0789249 1.3374123 0.060374048 -389.21522 0 1567700 -389.21522 -389.21522 -0.35477934 -0.41383167 -0.71949436 0.068988016 -389.21522 0 1567800 -389.21522 -389.21522 0.38143259 0.36312199 0.38400395 0.39717184 -389.21522 0 1567900 -389.21522 -389.21522 0.083056204 0.10466895 0.062994201 0.081505457 -389.21522 0 1568000 -389.21522 -389.21522 0.072307666 0.045904071 0.10953019 0.061488742 -389.21522 0 1568100 -389.21522 -389.21522 0.028237569 0.11800047 -0.024673988 -0.0086137719 -389.21522 0 1568200 -389.21522 -389.21522 -0.00029254261 -0.00036360413 -0.00087085024 0.00035682656 -389.21522 0 1568227 -389.21522 -389.21522 -0.00050368251 0.0011794865 -0.0031425329 0.00045199882 -389.21522 0 Loop time of 0.560566 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.215170311 -389.215217624 -389.215217624 Force two-norm initial, final = 0.158081 4.36579e-06 Force max component initial, final = 0.127874 3.73436e-06 Final line search alpha, max atom move = 1 3.73436e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47651 | 0.47651 | 0.47651 | 0.0 | 85.00 Neigh | 0.0081277 | 0.0081277 | 0.0081277 | 0.0 | 1.45 Comm | 0.017731 | 0.017731 | 0.017731 | 0.0 | 3.16 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.13 Other | | 0.05733 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568227 -389.21989 -389.21989 -5.195494 -61.913337 -17.116762 63.443617 -389.21989 0 1568300 -389.21996 -389.21996 2.1181591 4.3867605 1.8840092 0.083707583 -389.21996 0 1568400 -389.21996 -389.21996 0.96933528 1.6010337 -0.57915264 1.8861248 -389.21996 0 1568500 -389.21996 -389.21996 0.77439579 1.4435905 1.2746846 -0.39508772 -389.21996 0 1568600 -389.21997 -389.21997 -0.59599301 -1.0070313 -1.0615052 0.28055755 -389.21997 0 1568700 -389.21997 -389.21997 -0.28192318 -0.55123347 -0.22292984 -0.071606248 -389.21997 0 1568800 -389.21997 -389.21997 -0.28128693 -0.45964584 -0.2100654 -0.17414956 -389.21997 0 1568900 -389.21997 -389.21997 -0.10039387 -0.10315912 -0.0562385 -0.14178401 -389.21997 0 1569000 -389.21997 -389.21997 -0.0015628067 -0.0017261092 -0.0015822482 -0.0013800628 -389.21997 0 1569100 -389.21997 -389.21997 -1.5959309e-05 -1.3946798e-05 -1.9622299e-05 -1.4308831e-05 -389.21997 0 1569165 -389.21997 -389.21997 -1.792198e-07 -6.7414987e-07 5.2265058e-07 -3.8616012e-07 -389.21997 0 Loop time of 0.734206 on 1 procs for 938 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.219886447 -389.219965321 -389.219965321 Force two-norm initial, final = 0.112388 1.12079e-09 Force max component initial, final = 0.075391 8.0118e-10 Final line search alpha, max atom move = 1 8.0118e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62756 | 0.62756 | 0.62756 | 0.0 | 85.47 Neigh | 0.0048513 | 0.0048513 | 0.0048513 | 0.0 | 0.66 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 3.12 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.14 Other | | 0.07773 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1569165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569165 -389.23437 -389.23437 -11.560456 -49.514807 -28.508345 43.341784 -389.23437 0 1569200 -389.23452 -389.23452 -2.7106373 -3.3563199 -2.4235119 -2.3520801 -389.23452 0 1569300 -389.23452 -389.23452 -0.14366623 -0.12988481 -0.31951229 0.018398411 -389.23452 0 1569400 -389.23452 -389.23452 0.0061067508 0.066320705 -0.1846683 0.13666785 -389.23452 0 1569500 -389.23452 -389.23452 -0.054914341 -0.071071125 -0.10274598 0.0090740823 -389.23452 0 1569600 -389.23452 -389.23452 9.9026697e-05 3.6351089e-05 0.00016175218 9.8976822e-05 -389.23452 0 1569700 -389.23452 -389.23452 3.3514008e-06 4.4257211e-05 -5.0650069e-05 1.6447061e-05 -389.23452 0 1569800 -389.23452 -389.23452 -1.8775192e-08 4.0674399e-07 -4.229578e-08 -4.2077379e-07 -389.23452 0 1569842 -389.23452 -389.23452 -3.4109338e-08 -4.5895362e-08 6.6075811e-08 -1.2250846e-07 -389.23452 0 Loop time of 0.503531 on 1 procs for 677 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234370241 -389.234521941 -389.234521941 Force two-norm initial, final = 0.0993089 1.75369e-10 Force max component initial, final = 0.0588392 1.45564e-10 Final line search alpha, max atom move = 1 1.45564e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42851 | 0.42851 | 0.42851 | 0.0 | 85.10 Neigh | 0.0060627 | 0.0060627 | 0.0060627 | 0.0 | 1.20 Comm | 0.016141 | 0.016141 | 0.016141 | 0.0 | 3.21 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.13 Other | | 0.05204 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569842 -389.26083 -389.26083 21.419613 30.690532 -26.643836 60.212144 -389.26083 0 1569900 -389.26101 -389.26101 1.6092409 0.35037556 3.0866535 1.3906937 -389.26101 0 1570000 -389.26101 -389.26101 0.070382097 -0.040479732 0.18263695 0.068989074 -389.26101 0 1570100 -389.26101 -389.26101 0.024675672 0.022272912 0.017711446 0.034042657 -389.26101 0 1570200 -389.26101 -389.26101 0.017523904 0.014719233 0.017309261 0.020543218 -389.26101 0 1570300 -389.26101 -389.26101 -1.7657013e-05 -1.648411e-05 -2.733253e-05 -9.1544e-06 -389.26101 0 1570400 -389.26101 -389.26101 -2.5463749e-08 5.897638e-07 6.2610413e-07 -1.2922592e-06 -389.26101 0 1570492 -389.26101 -389.26101 1.0143673e-07 9.7874755e-08 1.142039e-07 9.2231526e-08 -389.26101 0 Loop time of 0.466195 on 1 procs for 650 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 = -389.260831119 -389.2610143 -389.2610143 Force two-norm initial, final = 0.102709 2.09875e-10 Force max component initial, final = 0.0715502 1.3572e-10 Final line search alpha, max atom move = 1 1.3572e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39707 | 0.39707 | 0.39707 | 0.0 | 85.17 Neigh | 0.0062771 | 0.0062771 | 0.0062771 | 0.0 | 1.35 Comm | 0.014488 | 0.014488 | 0.014488 | 0.0 | 3.11 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.13 Other | | 0.04763 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570492 -389.29648 -389.29648 72.721511 124.14777 -10.294279 104.31104 -389.29648 0 1570500 -389.29666 -389.29666 -1.1274205 -10.395476 9.4274737 -2.414259 -389.29666 0 1570600 -389.2967 -389.2967 -2.0429531 -1.1241029 -2.5247259 -2.4800305 -389.2967 0 1570700 -389.2967 -389.2967 -0.28466751 -0.14432345 -0.34004401 -0.36963507 -389.2967 0 1570800 -389.2967 -389.2967 -0.00042943727 -0.00059435887 -0.00043367485 -0.00026027808 -389.2967 0 1570900 -389.2967 -389.2967 -0.00015314907 -0.00015537871 -0.00015354167 -0.00015052682 -389.2967 0 1571000 -389.2967 -389.2967 -7.2346239e-09 -5.571374e-08 8.3930801e-08 -4.9920933e-08 -389.2967 0 1571100 -389.2967 -389.2967 8.1873324e-10 -1.5390327e-09 1.9642895e-09 2.0309429e-09 -389.2967 0 1571114 -389.2967 -389.2967 -3.71389e-10 2.2175268e-09 -3.2815228e-10 -3.0035415e-09 -389.2967 0 Loop time of 0.48551 on 1 procs for 622 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296476305 -389.296696159 -389.296696159 Force two-norm initial, final = 0.20118 7.19053e-12 Force max component initial, final = 0.147529 3.56921e-12 Final line search alpha, max atom move = 1 3.56921e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40964 | 0.40964 | 0.40964 | 0.0 | 84.37 Neigh | 0.0088704 | 0.0088704 | 0.0088704 | 0.0 | 1.83 Comm | 0.015412 | 0.015412 | 0.015412 | 0.0 | 3.17 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.13 Other | | 0.05081 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571114 -389.3364 -389.3364 29.281211 102.74423 -19.187455 4.286857 -389.3364 0 1571200 -389.33668 -389.33668 0.052121072 -0.012247054 0.049026166 0.1195841 -389.33668 0 1571300 -389.33668 -389.33668 0.0048353424 0.0091883788 0.0032205021 0.0020971463 -389.33668 0 1571400 -389.33668 -389.33668 0.00056518104 -0.0016266276 -0.0030345352 0.0063567059 -389.33668 0 1571500 -389.33668 -389.33668 1.2669385e-05 3.6169777e-05 -5.4705466e-05 5.6543843e-05 -389.33668 0 1571600 -389.33668 -389.33668 -2.095609e-07 -2.2005032e-07 -2.0523561e-07 -2.0339677e-07 -389.33668 0 1571655 -389.33668 -389.33668 7.6916761e-08 1.2743175e-07 5.5294955e-08 4.802358e-08 -389.33668 0 Loop time of 0.410009 on 1 procs for 541 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336395637 -389.336684086 -389.336684086 Force two-norm initial, final = 0.141765 1.74854e-10 Force max component initial, final = 0.122107 1.51437e-10 Final line search alpha, max atom move = 1 1.51437e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35095 | 0.35095 | 0.35095 | 0.0 | 85.60 Neigh | 0.0030699 | 0.0030699 | 0.0030699 | 0.0 | 0.75 Comm | 0.012949 | 0.012949 | 0.012949 | 0.0 | 3.16 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.13 Other | | 0.04241 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 6 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 : 1571655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571655 -389.37463 -389.37463 -115.76677 -26.220583 -45.854186 -275.22554 -389.37463 0 1571700 -389.37572 -389.37572 -26.763102 -36.057085 -7.3590838 -36.873137 -389.37572 0 1571800 -389.37579 -389.37579 0.65252234 0.86437377 1.7887225 -0.69552924 -389.37579 0 1571900 -389.37579 -389.37579 0.70571966 1.1063897 0.93977218 0.070997101 -389.37579 0 1572000 -389.37579 -389.37579 0.69363776 1.2410179 0.60037184 0.23952353 -389.37579 0 1572100 -389.37579 -389.37579 0.015736645 -0.10427059 -0.0051688316 0.15664935 -389.37579 0 1572200 -389.37579 -389.37579 0.0015103429 0.0014525018 0.0012078645 0.0018706623 -389.37579 0 1572300 -389.37579 -389.37579 -0.00011269182 -0.00010993895 -0.00012576671 -0.0001023698 -389.37579 0 1572400 -389.37579 -389.37579 2.2214473e-06 2.2635702e-06 2.3217694e-06 2.0790022e-06 -389.37579 0 1572500 -389.37579 -389.37579 1.0702812e-07 1.0065812e-07 1.3173097e-07 8.8695276e-08 -389.37579 0 1572507 -389.37579 -389.37579 1.1752744e-08 1.3952487e-08 9.8121955e-09 1.1493551e-08 -389.37579 0 Loop time of 0.641627 on 1 procs for 852 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 = -389.374629566 -389.375788179 -389.375788179 Force two-norm initial, final = 0.345823 3.2073e-11 Force max component initial, final = 0.327103 1.65778e-11 Final line search alpha, max atom move = 1 1.65778e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54066 | 0.54066 | 0.54066 | 0.0 | 84.26 Neigh | 0.011445 | 0.011445 | 0.011445 | 0.0 | 1.78 Comm | 0.021584 | 0.021584 | 0.021584 | 0.0 | 3.36 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.13 Other | | 0.06694 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572507 -389.41023 -389.41023 -122.96546 -47.474584 -45.61447 -275.80733 -389.41023 0 1572600 -389.41127 -389.41127 -5.5053462 -0.53425449 -8.0372775 -7.9445067 -389.41127 0 1572700 -389.41128 -389.41128 -0.1603868 -0.077772707 -0.29649499 -0.10689271 -389.41128 0 1572800 -389.41128 -389.41128 -0.029925065 -0.040425724 0.014577664 -0.063927134 -389.41128 0 1572900 -389.41128 -389.41128 2.5838864e-05 -0.001161381 0.00039544436 0.0008434532 -389.41128 0 1573000 -389.41128 -389.41128 2.5271465e-06 -7.1450074e-06 -5.6547618e-07 1.5291923e-05 -389.41128 0 1573100 -389.41128 -389.41128 -7.4698433e-07 2.0979e-06 -7.8649361e-06 3.5260831e-06 -389.41128 0 1573200 -389.41128 -389.41128 -1.1144743e-09 -2.4348395e-11 -1.729253e-09 -1.5898214e-09 -389.41128 0 Loop time of 0.537469 on 1 procs for 693 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 = -389.410228736 -389.411278669 -389.411278669 Force two-norm initial, final = 0.347776 3.23356e-12 Force max component initial, final = 0.327719 2.05412e-12 Final line search alpha, max atom move = 1 2.05412e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44269 | 0.44269 | 0.44269 | 0.0 | 82.36 Neigh | 0.021662 | 0.021662 | 0.021662 | 0.0 | 4.03 Comm | 0.017865 | 0.017865 | 0.017865 | 0.0 | 3.32 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.12 Other | | 0.05448 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573200 -389.43464 -389.43464 -58.399626 -29.268659 -36.62936 -109.30086 -389.43464 0 1573300 -389.43494 -389.43494 0.3303645 -0.24442987 0.87222857 0.36329479 -389.43494 0 1573400 -389.43494 -389.43494 0.10064227 -0.045801178 -0.075686056 0.42341403 -389.43494 0 1573500 -389.43494 -389.43494 0.64279332 0.6551358 0.58358439 0.68965977 -389.43494 0 1573600 -389.43494 -389.43494 -0.00018207551 0.008108117 0.033956791 -0.042611135 -389.43494 0 1573700 -389.43494 -389.43494 0.049606136 -0.016182105 -0.046590114 0.21159063 -389.43494 0 1573800 -389.43494 -389.43494 -0.0013572796 -0.0052745549 -0.0062257066 0.0074284226 -389.43494 0 1573884 -389.43494 -389.43494 -0.004500471 -0.0086286402 -0.016089385 0.011216612 -389.43494 0 Loop time of 0.551958 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 = -389.43463859 -389.434936304 -389.434936304 Force two-norm initial, final = 0.150637 3.22982e-05 Force max component initial, final = 0.129844 1.91113e-05 Final line search alpha, max atom move = 1 1.91113e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45072 | 0.45072 | 0.45072 | 0.0 | 81.66 Neigh | 0.025941 | 0.025941 | 0.025941 | 0.0 | 4.70 Comm | 0.018445 | 0.018445 | 0.018445 | 0.0 | 3.34 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.13 Other | | 0.05602 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573884 -389.44068 -389.44068 -50.369503 -46.809259 -43.384285 -60.914965 -389.44068 0 1573900 -389.44074 -389.44074 -3.6222551 -3.9745984 -4.1243449 -2.7678221 -389.44074 0 1574000 -389.44076 -389.44076 1.115139 0.15817178 0.46778899 2.7194564 -389.44076 0 1574100 -389.44076 -389.44076 -0.55740615 -0.5259999 -0.66005376 -0.48616479 -389.44076 0 1574200 -389.44076 -389.44076 -0.15442706 -0.25583654 -0.11980504 -0.087639589 -389.44076 0 1574300 -389.44076 -389.44076 -0.0035937827 -0.013540685 -0.0083628349 0.011122172 -389.44076 0 1574376 -389.44076 -389.44076 0.00083792818 0.0010025406 -1.9111923e-05 0.0015303558 -389.44076 0 Loop time of 0.379699 on 1 procs for 492 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440682202 -389.44076083 -389.44076083 Force two-norm initial, final = 0.107015 7.28931e-06 Force max component initial, final = 0.0723564 1.81778e-06 Final line search alpha, max atom move = 1 1.81778e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31375 | 0.31375 | 0.31375 | 0.0 | 82.63 Neigh | 0.014793 | 0.014793 | 0.014793 | 0.0 | 3.90 Comm | 0.012341 | 0.012341 | 0.012341 | 0.0 | 3.25 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.13 Other | | 0.03824 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574376 -389.42526 -389.42526 -97.580646 -113.29542 -42.042282 -137.40424 -389.42526 0 1574400 -389.42534 -389.42534 -12.19586 -11.602633 -30.919951 5.9350029 -389.42534 0 1574500 -389.42536 -389.42536 1.5303565 -1.0136512 2.3394193 3.2653015 -389.42536 0 1574600 -389.42536 -389.42536 0.74916043 0.14206453 1.0803406 1.0250761 -389.42536 0 1574700 -389.42536 -389.42536 0.5887163 0.76380404 0.88407386 0.118271 -389.42536 0 1574800 -389.42536 -389.42536 -0.0030800577 0.0020257799 -0.013723076 0.0024571236 -389.42536 0 1574900 -389.42536 -389.42536 -0.0010006534 -0.0010945322 -0.0010069634 -0.00090046456 -389.42536 0 1575000 -389.42536 -389.42536 -8.456628e-06 -4.3153581e-06 -6.1736418e-05 4.0681892e-05 -389.42536 0 1575094 -389.42536 -389.42536 5.6817416e-06 8.8607254e-06 3.7829946e-05 -2.9645446e-05 -389.42536 0 Loop time of 0.561762 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 = -389.425262456 -389.425362108 -389.425362108 Force two-norm initial, final = 0.218073 5.86796e-08 Force max component initial, final = 0.163196 4.49235e-08 Final line search alpha, max atom move = 1 4.49235e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47205 | 0.47205 | 0.47205 | 0.0 | 84.03 Neigh | 0.01257 | 0.01257 | 0.01257 | 0.0 | 2.24 Comm | 0.018076 | 0.018076 | 0.018076 | 0.0 | 3.22 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.13 Other | | 0.05822 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575094 -389.37981 -389.37981 15.406931 -35.003185 -2.6940126 83.917991 -389.37981 0 1575100 -389.38049 -389.38049 -28.568591 -32.622342 -12.640264 -40.443168 -389.38049 0 1575200 -389.38054 -389.38054 -0.46890181 -0.89203565 -0.91477944 0.40010968 -389.38054 0 1575300 -389.38054 -389.38054 -0.15456443 -0.1548101 -0.16238703 -0.14649618 -389.38054 0 1575400 -389.38054 -389.38054 -0.0061679585 -0.0030624796 -0.009664239 -0.0057771569 -389.38054 0 1575500 -389.38054 -389.38054 0.01067692 0.013066006 0.010298075 0.0086666774 -389.38054 0 1575600 -389.38054 -389.38054 1.4358949e-05 1.2954242e-05 1.1865413e-05 1.8257192e-05 -389.38054 0 1575700 -389.38054 -389.38054 3.1725303e-08 8.8444125e-08 -6.4329142e-09 1.3164699e-08 -389.38054 0 1575800 -389.38054 -389.38054 -3.0979183e-09 2.6768596e-09 3.339567e-10 -1.2304571e-08 -389.38054 0 1575802 -389.38054 -389.38054 -2.2270236e-09 -2.0840245e-09 -3.2481139e-09 -1.3489324e-09 -389.38054 0 Loop time of 0.540074 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 = -389.379813075 -389.38054298 -389.38054298 Force two-norm initial, final = 0.154821 9.06579e-12 Force max component initial, final = 0.0996566 3.8572e-12 Final line search alpha, max atom move = 1 3.8572e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46071 | 0.46071 | 0.46071 | 0.0 | 85.30 Neigh | 0.0058956 | 0.0058956 | 0.0058956 | 0.0 | 1.09 Comm | 0.016641 | 0.016641 | 0.016641 | 0.0 | 3.08 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.13 Other | | 0.05596 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575802 -389.30473 -389.30473 187.78423 106.06061 53.532654 403.75943 -389.30473 0 1575900 -389.30785 -389.30785 16.039302 13.492933 18.492592 16.132381 -389.30785 0 1576000 -389.30787 -389.30787 -0.23834288 -3.0228738 -0.73053593 3.0383811 -389.30787 0 1576100 -389.30787 -389.30787 -0.10256024 0.052494046 -0.23776525 -0.1224095 -389.30787 0 1576200 -389.30787 -389.30787 -0.0040055055 -0.094081425 -0.020290135 0.10235504 -389.30787 0 1576300 -389.30787 -389.30787 -0.00062852126 0.0018000628 0.00028419504 -0.0039698216 -389.30787 0 1576400 -389.30787 -389.30787 2.3024171e-07 1.2474247e-06 -5.9772334e-06 5.4205338e-06 -389.30787 0 1576500 -389.30787 -389.30787 1.4764773e-06 8.419343e-07 7.2133371e-06 -3.6258395e-06 -389.30787 0 1576600 -389.30787 -389.30787 5.1723846e-08 5.5726482e-08 4.5262272e-08 5.4182784e-08 -389.30787 0 1576700 -389.30787 -389.30787 1.1278595e-08 1.0458246e-08 1.0283443e-08 1.3094095e-08 -389.30787 0 1576800 -389.30787 -389.30787 -1.8400162e-10 5.256249e-10 3.2842005e-09 -4.3618303e-09 -389.30787 0 1576802 -389.30787 -389.30787 1.0586976e-09 -5.802354e-09 -6.9159203e-09 1.5894367e-08 -389.30787 0 Loop time of 0.77511 on 1 procs for 1000 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 = -389.304729395 -389.307865784 -389.307865784 Force two-norm initial, final = 0.544256 2.17993e-11 Force max component initial, final = 0.479496 1.88751e-11 Final line search alpha, max atom move = 1 1.88751e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64848 | 0.64848 | 0.64848 | 0.0 | 83.66 Neigh | 0.021947 | 0.021947 | 0.021947 | 0.0 | 2.83 Comm | 0.024741 | 0.024741 | 0.024741 | 0.0 | 3.19 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.03 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.13 Other | | 0.0787 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576802 -389.20925 -389.20925 300.05883 180.68738 82.27983 637.20927 -389.20925 0 1576900 -389.21505 -389.21505 13.226918 6.4964168 10.088103 23.096235 -389.21505 0 1577000 -389.21511 -389.21511 -0.85666823 -0.71685846 -0.84217948 -1.0109667 -389.21511 0 1577100 -389.21512 -389.21512 -0.54464132 -0.075738506 -0.43769405 -1.1204914 -389.21512 0 1577200 -389.21512 -389.21512 -0.0027555668 0.067569323 -0.14126825 0.065432231 -389.21512 0 1577241 -389.21512 -389.21512 -0.045931562 -0.042372143 -0.038919821 -0.056502722 -389.21512 0 Loop time of 0.364533 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 = -389.209252792 -389.21511534 -389.21511534 Force two-norm initial, final = 0.84344 9.6127e-05 Force max component initial, final = 0.756924 6.71136e-05 Final line search alpha, max atom move = 1 6.71136e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28703 | 0.28703 | 0.28703 | 0.0 | 78.74 Neigh | 0.029162 | 0.029162 | 0.029162 | 0.0 | 8.00 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 3.43 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.13 Other | | 0.0353 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577241 -389.0997 -389.0997 319.62945 128.03446 66.670151 764.18375 -389.0997 0 1577300 -389.10731 -389.10731 0.92360268 -12.174026 -8.0349816 22.979816 -389.10731 0 1577400 -389.10743 -389.10743 -0.53777926 -1.0285987 -0.11029505 -0.474444 -389.10743 0 1577500 -389.10744 -389.10744 0.21821651 0.39703771 0.38657258 -0.12896075 -389.10744 0 1577600 -389.10744 -389.10744 -0.15538968 -2.2559708 2.6171903 -0.82738862 -389.10744 0 1577700 -389.10744 -389.10744 -0.00022849759 0.015683543 -0.14747867 0.13110964 -389.10744 0 1577800 -389.10744 -389.10744 0.024202816 0.023048969 0.034921459 0.014638019 -389.10744 0 1577887 -389.10744 -389.10744 -0.027871165 -0.046617931 -0.031513291 -0.0054822725 -389.10744 0 Loop time of 0.567874 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 = -389.099696645 -389.107443607 -389.107443607 Force two-norm initial, final = 0.978077 7.93966e-05 Force max component initial, final = 0.908112 5.54379e-05 Final line search alpha, max atom move = 1 5.54379e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45223 | 0.45223 | 0.45223 | 0.0 | 79.64 Neigh | 0.037591 | 0.037591 | 0.037591 | 0.0 | 6.62 Comm | 0.019451 | 0.019451 | 0.019451 | 0.0 | 3.43 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.13 Other | | 0.05773 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577887 -388.98366 -388.98366 409.4005 207.18911 137.09974 883.91264 -388.98366 0 1577900 -388.99175 -388.99175 -34.441833 -41.161966 -46.899529 -15.264003 -388.99175 0 1578000 -388.99388 -388.99388 28.064487 31.624512 26.771295 25.797654 -388.99388 0 1578100 -388.994 -388.994 1.9816651 1.6741736 1.6293049 2.641517 -388.994 0 1578200 -388.994 -388.994 -0.079844729 -1.5047518 -0.22944514 1.4946628 -388.994 0 1578300 -388.994 -388.994 -0.22539275 -0.016728628 0.054487843 -0.71393748 -388.994 0 1578400 -388.994 -388.994 -0.0027969802 0.0017310819 -0.0012292983 -0.0088927241 -388.994 0 1578488 -388.994 -388.994 -3.8490954e-05 -4.7091391e-05 -0.0001338796 6.5498131e-05 -388.994 0 Loop time of 0.497206 on 1 procs for 601 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983656239 -388.99400039 -388.99400039 Force two-norm initial, final = 1.14504 8.75663e-07 Force max component initial, final = 1.05089 2.51881e-07 Final line search alpha, max atom move = 1 2.51881e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39775 | 0.39775 | 0.39775 | 0.0 | 80.00 Neigh | 0.032539 | 0.032539 | 0.032539 | 0.0 | 6.54 Comm | 0.01695 | 0.01695 | 0.01695 | 0.0 | 3.41 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.14 Other | | 0.04915 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578488 -388.8761 -388.8761 515.38348 334.45662 235.69855 975.99527 -388.8761 0 1578500 -388.88585 -388.88585 27.744576 56.925869 59.846064 -33.538206 -388.88585 0 1578600 -388.88855 -388.88855 25.188683 58.212253 54.962573 -37.608777 -388.88855 0 1578700 -388.88865 -388.88865 -0.6620761 -0.86569661 -0.73945637 -0.38107533 -388.88865 0 1578800 -388.88865 -388.88865 0.14652166 0.177226 0.12342511 0.13891385 -388.88865 0 1578900 -388.88865 -388.88865 -0.023416314 0.022824472 -0.32288823 0.22981481 -388.88865 0 1579000 -388.88865 -388.88865 -0.0010222279 0.042316452 0.0041595738 -0.04954271 -388.88865 0 1579100 -388.88865 -388.88865 0.00052177182 0.00039979326 0.0011326684 3.285377e-05 -388.88865 0 1579200 -388.88865 -388.88865 1.2163515e-05 0.00039218266 -0.00033376738 -2.192473e-05 -388.88865 0 1579300 -388.88865 -388.88865 -4.929881e-05 -4.9808552e-05 -0.00014543127 4.734339e-05 -388.88865 0 1579400 -388.88865 -388.88865 8.3437106e-08 1.4210671e-07 2.5214444e-08 8.2990159e-08 -388.88865 0 1579485 -388.88865 -388.88865 -8.7230887e-09 -8.2945072e-09 -5.8499044e-09 -1.2024855e-08 -388.88865 0 Loop time of 0.820112 on 1 procs for 997 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 = -388.876100291 -388.888649115 -388.888649115 Force two-norm initial, final = 1.30814 1.89897e-11 Force max component initial, final = 1.16122 1.43085e-11 Final line search alpha, max atom move = 1 1.43085e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65752 | 0.65752 | 0.65752 | 0.0 | 80.17 Neigh | 0.050167 | 0.050167 | 0.050167 | 0.0 | 6.12 Comm | 0.028302 | 0.028302 | 0.028302 | 0.0 | 3.45 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.12 Other | | 0.08291 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 123 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579485 -388.788 -388.788 427.97522 342.88455 136.24521 804.79589 -388.788 0 1579500 -388.79569 -388.79569 81.285668 35.557209 -25.790178 234.08997 -388.79569 0 1579600 -388.79794 -388.79794 -4.6402939 7.3518881 -31.358542 10.085772 -388.79794 0 1579700 -388.79797 -388.79797 -0.16254443 -0.27898814 0.25921797 -0.46786311 -388.79797 0 1579800 -388.79797 -388.79797 -0.24640827 -0.25515438 -0.17759553 -0.30647489 -388.79797 0 1579900 -388.79797 -388.79797 0.16374805 0.30151653 -0.12448264 0.31421026 -388.79797 0 1580000 -388.79797 -388.79797 0.006589835 0.070993576 -0.08930215 0.038078079 -388.79797 0 1580100 -388.79797 -388.79797 0.0026641642 0.032462532 -0.026973852 0.0025038116 -388.79797 0 1580200 -388.79797 -388.79797 -1.093939e-05 -0.00016464173 0.00014491742 -1.3093857e-05 -388.79797 0 1580300 -388.79797 -388.79797 2.9846099e-08 -3.5798963e-08 -9.7285346e-08 2.2262261e-07 -388.79797 0 1580400 -388.79797 -388.79797 5.5470802e-08 5.1273767e-08 5.6494512e-08 5.8644126e-08 -388.79797 0 1580500 -388.79797 -388.79797 -5.237677e-09 -1.7662766e-09 -1.0996906e-08 -2.9498483e-09 -388.79797 0 1580539 -388.79797 -388.79797 1.4181951e-09 6.1174526e-10 4.299322e-09 -6.5648183e-10 -388.79797 0 Loop time of 0.81756 on 1 procs for 1054 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.787997113 -388.797973829 -388.797973829 Force two-norm initial, final = 1.09818 7.02453e-12 Force max component initial, final = 0.958404 5.12436e-12 Final line search alpha, max atom move = 1 5.12436e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67252 | 0.67252 | 0.67252 | 0.0 | 82.26 Neigh | 0.034506 | 0.034506 | 0.034506 | 0.0 | 4.22 Comm | 0.026864 | 0.026864 | 0.026864 | 0.0 | 3.29 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.14 Other | | 0.08235 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580539 -388.71302 -388.71302 365.75719 290.66458 114.79226 691.81473 -388.71302 0 1580600 -388.72145 -388.72145 109.62294 232.93903 147.14001 -51.210227 -388.72145 0 1580700 -388.72215 -388.72215 -0.74037906 1.2255007 0.30194054 -3.7485784 -388.72215 0 1580800 -388.72216 -388.72216 0.41513427 -0.63500731 -0.30181486 2.182225 -388.72216 0 1580900 -388.72216 -388.72216 -0.089763749 -0.063724415 -0.074173856 -0.13139298 -388.72216 0 1581000 -388.72216 -388.72216 0.0013525274 -0.095402544 0.073373405 0.026086721 -388.72216 0 1581100 -388.72216 -388.72216 -0.00042532079 -0.00039480761 -0.00045105634 -0.00043009842 -388.72216 0 1581142 -388.72216 -388.72216 -1.6218803e-05 -1.3651296e-05 -2.9236534e-06 -3.208146e-05 -388.72216 0 Loop time of 0.487376 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.71301784 -388.722164377 -388.722164377 Force two-norm initial, final = 0.942145 2.41623e-07 Force max component initial, final = 0.824527 5.70253e-08 Final line search alpha, max atom move = 1 5.70253e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37589 | 0.37589 | 0.37589 | 0.0 | 77.13 Neigh | 0.046933 | 0.046933 | 0.046933 | 0.0 | 9.63 Comm | 0.017286 | 0.017286 | 0.017286 | 0.0 | 3.55 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.12 Other | | 0.04655 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 134 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581142 -388.65648 -388.65648 319.01172 289.72348 108.01646 559.29523 -388.65648 0 1581200 -388.66464 -388.66464 12.598341 12.437747 15.343956 10.01332 -388.66464 0 1581300 -388.66614 -388.66614 -3.5175575 -4.9820684 -3.9104508 -1.6601534 -388.66614 0 1581400 -388.66627 -388.66627 -1.6040733 -5.3881459 -8.0990345 8.6749607 -388.66627 0 1581500 -388.66628 -388.66628 0.12841943 0.11018076 -0.0091108073 0.28418833 -388.66628 0 1581600 -388.66628 -388.66628 0.38586768 0.44850165 0.89061826 -0.18151687 -388.66628 0 1581700 -388.66628 -388.66628 0.26495201 0.58481686 0.017651691 0.19238747 -388.66628 0 1581800 -388.66628 -388.66628 0.10197807 0.10548042 0.12353678 0.076917006 -388.66628 0 1581900 -388.66628 -388.66628 -0.0043436354 -0.0042091714 -0.002920229 -0.0059015057 -388.66628 0 1582000 -388.66628 -388.66628 -0.00021200129 0.00016804336 0.0019169586 -0.0027210059 -388.66628 0 1582100 -388.66628 -388.66628 0.00033393063 0.00096813948 0.0013291016 -0.0012954492 -388.66628 0 1582200 -388.66628 -388.66628 -6.8795466e-07 5.251055e-06 3.6797836e-06 -1.0994703e-05 -388.66628 0 1582300 -388.66628 -388.66628 -2.0685323e-07 -3.0062451e-07 -6.8167861e-08 -2.5176731e-07 -388.66628 0 1582374 -388.66628 -388.66628 1.7842874e-10 -4.8403828e-09 -2.1709418e-08 2.7085087e-08 -388.66628 0 Loop time of 0.971744 on 1 procs for 1232 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 = -388.656484026 -388.666284549 -388.666284549 Force two-norm initial, final = 0.793619 4.65283e-11 Force max component initial, final = 0.667163 3.23007e-11 Final line search alpha, max atom move = 1 3.23007e-11 Iterations, force evaluations = 1232 2463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76402 | 0.76402 | 0.76402 | 0.0 | 78.62 Neigh | 0.078122 | 0.078122 | 0.078122 | 0.0 | 8.04 Comm | 0.033789 | 0.033789 | 0.033789 | 0.0 | 3.48 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.13 Other | | 0.09435 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14236 ave 14236 max 14236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14236 Ave neighs/atom = 122.724 Neighbor list builds = 208 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582374 -388.62258 -388.62258 229.38431 269.22752 66.179958 352.74544 -388.62258 0 1582400 -388.62724 -388.62724 42.381662 128.67025 -1.4601184 -0.065148679 -388.62724 0 1582500 -388.62839 -388.62839 -7.1749712 -18.878351 -14.9135 12.266938 -388.62839 0 1582600 -388.62847 -388.62847 0.12195408 0.83897298 0.15465375 -0.6277645 -388.62847 0 1582700 -388.62847 -388.62847 0.40261098 1.0180107 0.81592342 -0.62610114 -388.62847 0 1582800 -388.62847 -388.62847 -0.25695673 -0.23481183 -0.32493689 -0.21112146 -388.62847 0 1582900 -388.62847 -388.62847 -0.10861971 -0.16432978 -0.0810263 -0.080503052 -388.62847 0 1583000 -388.62847 -388.62847 -0.12230515 -0.1788922 -0.079831423 -0.10819182 -388.62847 0 1583100 -388.62847 -388.62847 0.049188508 0.052469554 0.031344777 0.063751192 -388.62847 0 1583200 -388.62847 -388.62847 -0.013392462 -0.032014185 0.014609169 -0.02277237 -388.62847 0 1583300 -388.62847 -388.62847 -0.00017101775 5.5730685e-05 -0.00064773441 7.8950487e-05 -388.62847 0 1583400 -388.62847 -388.62847 2.2138206e-05 2.0678166e-05 2.496294e-05 2.0773512e-05 -388.62847 0 1583431 -388.62847 -388.62847 -7.0129987e-09 8.6307986e-08 -1.0223643e-08 -9.7123339e-08 -388.62847 0 Loop time of 0.820346 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 = -388.622583603 -388.628474541 -388.628474541 Force two-norm initial, final = 0.560025 1.36146e-09 Force max component initial, final = 0.421239 2.78323e-10 Final line search alpha, max atom move = 0.5 1.39161e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6572 | 0.6572 | 0.6572 | 0.0 | 80.11 Neigh | 0.052048 | 0.052048 | 0.052048 | 0.0 | 6.34 Comm | 0.028088 | 0.028088 | 0.028088 | 0.0 | 3.42 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.13 Other | | 0.08174 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 149 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583431 -388.60173 -388.60173 267.97392 353.20087 12.782499 437.93838 -388.60173 0 1583500 -388.60804 -388.60804 -52.027492 -100.81942 9.9633556 -65.226408 -388.60804 0 1583600 -388.60879 -388.60879 0.4992539 -8.1437505 -4.1826656 13.824178 -388.60879 0 1583700 -388.6089 -388.6089 -0.24724995 0.22528869 -1.0886966 0.12165803 -388.6089 0 1583800 -388.6089 -388.6089 -0.37884755 -0.41457283 -0.32658026 -0.39538956 -388.6089 0 1583900 -388.6089 -388.6089 0.49696855 0.41686458 0.57426888 0.4997722 -388.6089 0 1584000 -388.6089 -388.6089 0.022148833 0.021079805 0.011315026 0.034051668 -388.6089 0 1584100 -388.6089 -388.6089 0.050101918 -0.11312434 0.17243875 0.090991349 -388.6089 0 1584200 -388.6089 -388.6089 0.0043566919 0.0066274721 0.0017187549 0.0047238487 -388.6089 0 1584228 -388.6089 -388.6089 0.00040335267 -0.00070574755 0.0021727791 -0.00025697349 -388.6089 0 Loop time of 0.640018 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601730401 -388.608903946 -388.608903946 Force two-norm initial, final = 0.687361 5.56626e-06 Force max component initial, final = 0.523376 2.60164e-06 Final line search alpha, max atom move = 1 2.60164e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52059 | 0.52059 | 0.52059 | 0.0 | 81.34 Neigh | 0.032075 | 0.032075 | 0.032075 | 0.0 | 5.01 Comm | 0.021329 | 0.021329 | 0.021329 | 0.0 | 3.33 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.13 Other | | 0.06505 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584228 -388.60549 -388.60549 185.6842 202.8439 26.777338 327.43134 -388.60549 0 1584300 -388.61426 -388.61426 50.755817 39.350261 107.6424 5.2747898 -388.61426 0 1584400 -388.61637 -388.61637 -9.2747426 -10.879848 -11.857306 -5.0870745 -388.61637 0 1584500 -388.61641 -388.61641 -0.65585607 -0.79621175 -0.58650388 -0.58485257 -388.61641 0 1584600 -388.61642 -388.61642 -2.7799592 -0.83738054 -4.4982056 -3.0042916 -388.61642 0 1584700 -388.61642 -388.61642 -0.4344234 -1.0701064 -0.11875094 -0.11441285 -388.61642 0 1584800 -388.61642 -388.61642 -0.35573547 -0.54223845 -0.69055745 0.16558949 -388.61642 0 1584900 -388.61642 -388.61642 -0.17010699 -0.26102665 0.14010733 -0.38940167 -388.61642 0 1585000 -388.61642 -388.61642 -0.11234524 0.06220096 0.70365712 -1.1028938 -388.61642 0 1585100 -388.61642 -388.61642 0.00065100887 0.0003378742 0.001225581 0.0003895714 -388.61642 0 1585114 -388.61642 -388.61642 -0.00030226568 -4.9061828e-05 -0.00055916755 -0.00029856765 -388.61642 0 Loop time of 0.766295 on 1 procs for 886 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 = -388.605488109 -388.61642283 -388.61642283 Force two-norm initial, final = 0.470148 1.22348e-06 Force max component initial, final = 0.39188 6.70624e-07 Final line search alpha, max atom move = 1 6.70624e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58518 | 0.58518 | 0.58518 | 0.0 | 76.36 Neigh | 0.074803 | 0.074803 | 0.074803 | 0.0 | 9.76 Comm | 0.027322 | 0.027322 | 0.027322 | 0.0 | 3.57 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.12 Other | | 0.07786 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 194 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585114 -388.61971 -388.61971 96.80244 85.415758 78.941308 126.05025 -388.61971 0 1585200 -388.62015 -388.62015 -11.191267 -8.0483767 -15.535035 -9.9903909 -388.62015 0 1585300 -388.62016 -388.62016 -0.85286007 -1.2032373 -0.35352404 -1.0018188 -388.62016 0 1585400 -388.62016 -388.62016 0.069059598 -0.10966896 0.13349959 0.18334816 -388.62016 0 1585500 -388.62016 -388.62016 -0.01368631 -0.015676054 -0.012416891 -0.012965986 -388.62016 0 1585600 -388.62016 -388.62016 -0.0012856467 -0.0015594593 -0.0033041265 0.0010066457 -388.62016 0 1585700 -388.62016 -388.62016 -2.0665063e-06 -8.1638989e-07 -6.3556908e-06 9.7256175e-07 -388.62016 0 1585800 -388.62016 -388.62016 -4.3001018e-08 -3.367767e-07 -1.3609193e-07 3.4386557e-07 -388.62016 0 1585900 -388.62016 -388.62016 -1.1289544e-08 -6.1272787e-09 -3.6939476e-08 9.1981219e-09 -388.62016 0 1585918 -388.62016 -388.62016 -2.9823688e-09 -3.0489206e-09 -3.4987583e-09 -2.3994276e-09 -388.62016 0 Loop time of 0.6301 on 1 procs for 804 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619711195 -388.620159843 -388.620159843 Force two-norm initial, final = 0.208756 8.44586e-12 Force max component initial, final = 0.151141 4.19622e-12 Final line search alpha, max atom move = 1 4.19622e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52309 | 0.52309 | 0.52309 | 0.0 | 83.02 Neigh | 0.019212 | 0.019212 | 0.019212 | 0.0 | 3.05 Comm | 0.020603 | 0.020603 | 0.020603 | 0.0 | 3.27 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.13 Other | | 0.06624 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585918 -388.61923 -388.61923 -35.343802 -27.865522 -37.406951 -40.758934 -388.61923 0 1586000 -388.61927 -388.61927 -7.0473907 -3.8566901 -10.889793 -6.3956889 -388.61927 0 1586100 -388.61927 -388.61927 -0.13686844 -0.2335673 -0.099098805 -0.077939226 -388.61927 0 1586200 -388.61927 -388.61927 -0.1802678 -0.34428179 -0.066521027 -0.13000057 -388.61927 0 1586300 -388.61927 -388.61927 -0.0075615346 -0.0071333475 -0.0084482573 -0.0071029989 -388.61927 0 1586400 -388.61927 -388.61927 -3.4064086e-06 3.508694e-05 -7.1947975e-05 2.6641809e-05 -388.61927 0 1586425 -388.61927 -388.61927 9.8688685e-07 4.9700207e-05 -2.2613906e-05 -2.4125641e-05 -388.61927 0 Loop time of 0.381332 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61923183 -388.619274217 -388.619274217 Force two-norm initial, final = 0.0751711 7.61772e-08 Force max component initial, final = 0.048888 5.96073e-08 Final line search alpha, max atom move = 1 5.96073e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32347 | 0.32347 | 0.32347 | 0.0 | 84.83 Neigh | 0.00403 | 0.00403 | 0.00403 | 0.0 | 1.06 Comm | 0.012363 | 0.012363 | 0.012363 | 0.0 | 3.24 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.12 Other | | 0.0409 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586425 -388.61303 -388.61303 -151.1483 -123.03161 -114.80542 -215.60786 -388.61303 0 1586500 -388.61524 -388.61524 -5.5806458 1.1788961 -3.9612843 -13.959549 -388.61524 0 1586600 -388.61597 -388.61597 16.485744 48.084625 18.25879 -16.886183 -388.61597 0 1586700 -388.61599 -388.61599 -2.2792452 -1.1847294 -0.63952466 -5.0134814 -388.61599 0 1586800 -388.61599 -388.61599 -0.60321744 -4.8853023 1.4276969 1.6479531 -388.61599 0 1586900 -388.616 -388.616 0.57446307 1.3324594 0.097381593 0.29354824 -388.616 0 1587000 -388.616 -388.616 0.35527744 0.031587396 0.51996822 0.5142767 -388.616 0 1587100 -388.616 -388.616 0.22116075 0.16987592 0.3124519 0.18115442 -388.616 0 1587200 -388.616 -388.616 -0.0014102023 -0.00027637221 0.0046228978 -0.0085771326 -388.616 0 1587300 -388.616 -388.616 -0.0012640906 -0.0012767608 -0.0013547964 -0.0011607146 -388.616 0 1587400 -388.616 -388.616 4.8993212e-07 -2.4296615e-06 -2.8872795e-06 6.7867373e-06 -388.616 0 1587500 -388.616 -388.616 -2.2458045e-08 -1.0274927e-07 6.8721569e-07 -6.5184056e-07 -388.616 0 1587600 -388.616 -388.616 5.7859225e-08 5.7345313e-08 6.0583932e-08 5.5648431e-08 -388.616 0 1587700 -388.616 -388.616 -7.9837828e-09 3.0987664e-09 -7.5778539e-09 -1.9472261e-08 -388.616 0 1587709 -388.616 -388.616 7.3073067e-09 1.0795663e-08 1.7509128e-08 -6.3828703e-09 -388.616 0 Loop time of 0.998203 on 1 procs for 1284 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613028833 -388.615995795 -388.615995795 Force two-norm initial, final = 0.332241 2.66348e-11 Force max component initial, final = 0.258584 2.09763e-11 Final line search alpha, max atom move = 1 2.09763e-11 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79742 | 0.79742 | 0.79742 | 0.0 | 79.89 Neigh | 0.066232 | 0.066232 | 0.066232 | 0.0 | 6.64 Comm | 0.034066 | 0.034066 | 0.034066 | 0.0 | 3.41 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.13 Other | | 0.09893 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 182 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587709 -388.61264 -388.61264 -247.18429 -249.06212 -102.24175 -390.24901 -388.61264 0 1587800 -388.61785 -388.61785 15.42949 12.998468 26.155367 7.1346354 -388.61785 0 1587900 -388.61806 -388.61806 -1.2078785 1.7765969 -4.8877687 -0.51246366 -388.61806 0 1588000 -388.61807 -388.61807 1.9857634 3.4456345 0.372016 2.1396397 -388.61807 0 1588100 -388.61807 -388.61807 -0.10722886 -0.060634793 -0.17040921 -0.090642584 -388.61807 0 1588200 -388.61808 -388.61808 0.012337603 0.021296704 0.045440174 -0.029724069 -388.61808 0 1588300 -388.61808 -388.61808 0.016933472 -0.0060765024 0.0093483541 0.047528565 -388.61808 0 1588351 -388.61808 -388.61808 -0.0011064159 -0.002078826 -0.0013782608 0.00013783906 -388.61808 0 Loop time of 0.543673 on 1 procs for 642 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612639141 -388.618075177 -388.618075177 Force two-norm initial, final = 0.57649 3.83502e-06 Force max component initial, final = 0.467525 2.48824e-06 Final line search alpha, max atom move = 1 2.48824e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41875 | 0.41875 | 0.41875 | 0.0 | 77.02 Neigh | 0.051121 | 0.051121 | 0.051121 | 0.0 | 9.40 Comm | 0.019519 | 0.019519 | 0.019519 | 0.0 | 3.59 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.13 Other | | 0.05344 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 135 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588351 -388.62997 -388.62997 -339.895 -418.08265 -81.252035 -520.3503 -388.62997 0 1588400 -388.63701 -388.63701 -38.725763 67.185246 190.93141 -374.29394 -388.63701 0 1588500 -388.63941 -388.63941 -3.5282103 -2.5688842 -4.2089162 -3.8068304 -388.63941 0 1588600 -388.63944 -388.63944 -0.68183675 -0.9520519 -0.29996466 -0.7934937 -388.63944 0 1588700 -388.63944 -388.63944 0.037306282 0.35128559 -0.25462112 0.015254375 -388.63944 0 1588780 -388.63944 -388.63944 -0.0093438005 0.015030193 -0.040496962 -0.0025646329 -388.63944 0 Loop time of 0.369632 on 1 procs for 429 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 = -388.629965038 -388.639437549 -388.639437549 Force two-norm initial, final = 0.818645 5.30345e-05 Force max component initial, final = 0.622706 4.83816e-05 Final line search alpha, max atom move = 1 4.83816e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26566 | 0.26566 | 0.26566 | 0.0 | 71.87 Neigh | 0.055907 | 0.055907 | 0.055907 | 0.0 | 15.12 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 3.81 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.11 Other | | 0.0335 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 144 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588780 -388.67337 -388.67337 -323.2551 -285.72256 -87.183593 -596.85916 -388.67337 0 1588800 -388.68022 -388.68022 -160.77323 -148.8687 -44.139233 -289.31174 -388.68022 0 1588900 -388.68328 -388.68328 -105.83738 -21.83623 -191.02569 -104.65021 -388.68328 0 1589000 -388.6836 -388.6836 -2.312919 0.83872992 -3.7472503 -4.0302367 -388.6836 0 1589100 -388.68361 -388.68361 -1.6438193 -2.3201207 -2.0736576 -0.53767945 -388.68361 0 1589200 -388.68361 -388.68361 -0.14199466 -0.34021815 -0.05720896 -0.028556877 -388.68361 0 1589300 -388.68361 -388.68361 -0.066435502 0.04803842 -0.1950399 -0.052305031 -388.68361 0 1589400 -388.68361 -388.68361 -0.09066739 0.11765689 -0.2419883 -0.14767076 -388.68361 0 1589500 -388.68361 -388.68361 0.020240369 -0.035333925 -0.15994042 0.25599545 -388.68361 0 1589579 -388.68361 -388.68361 0.0074540662 0.0018436251 -0.0010742095 0.021592783 -388.68361 0 Loop time of 0.604163 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.67336732 -388.683609731 -388.683609731 Force two-norm initial, final = 0.817152 3.70934e-05 Force max component initial, final = 0.713295 2.5815e-05 Final line search alpha, max atom move = 1 2.5815e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47479 | 0.47479 | 0.47479 | 0.0 | 78.59 Neigh | 0.049788 | 0.049788 | 0.049788 | 0.0 | 8.24 Comm | 0.021112 | 0.021112 | 0.021112 | 0.0 | 3.49 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.12 Other | | 0.05759 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 Neighbor list builds = 141 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589579 -388.74032 -388.74032 -253.76405 -249.08614 -112.46317 -399.74283 -388.74032 0 1589600 -388.74645 -388.74645 82.023885 34.993941 114.97784 96.09987 -388.74645 0 1589700 -388.74943 -388.74943 4.3881504 3.3122445 -0.73602079 10.588228 -388.74943 0 1589800 -388.74954 -388.74954 1.6386832 1.2467721 2.2546569 1.4146206 -388.74954 0 1589900 -388.74954 -388.74954 0.11033327 0.095942523 0.14047148 0.094585808 -388.74954 0 1590000 -388.74954 -388.74954 -0.020618892 -0.02795066 -0.017733596 -0.016172418 -388.74954 0 1590100 -388.74954 -388.74954 0.0026656993 0.0020336999 0.0025456529 0.003417745 -388.74954 0 1590118 -388.74954 -388.74954 -0.00013059354 -0.0002558243 -0.00010322103 -3.2735295e-05 -388.74954 0 Loop time of 0.442417 on 1 procs for 539 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.740324633 -388.749542114 -388.749542114 Force two-norm initial, final = 0.610434 5.94825e-07 Force max component initial, final = 0.477126 3.05049e-07 Final line search alpha, max atom move = 1 3.05049e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3429 | 0.3429 | 0.3429 | 0.0 | 77.51 Neigh | 0.04055 | 0.04055 | 0.04055 | 0.0 | 9.17 Comm | 0.015491 | 0.015491 | 0.015491 | 0.0 | 3.50 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.12 Other | | 0.04282 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590118 -388.82447 -388.82447 -288.84989 -256.0613 -122.60983 -487.87853 -388.82447 0 1590200 -388.83215 -388.83215 -2.4229566 -2.4557733 -8.715061 3.9019644 -388.83215 0 1590300 -388.83227 -388.83227 -0.51667994 -0.05295318 -1.0084898 -0.48859682 -388.83227 0 1590400 -388.83228 -388.83228 0.67269243 0.55303467 0.29555902 1.1694836 -388.83228 0 1590500 -388.83228 -388.83228 -0.48283142 -1.6109954 0.16889716 -0.0063960177 -388.83228 0 1590600 -388.83228 -388.83228 -0.02997865 -0.12067968 0.019170033 0.011573695 -388.83228 0 1590700 -388.83228 -388.83228 -0.042514893 0.020370446 0.037299691 -0.18521482 -388.83228 0 1590800 -388.83228 -388.83228 -0.010158848 -0.023285821 -0.017560127 0.010369403 -388.83228 0 1590900 -388.83228 -388.83228 0.00072643215 0.0029271177 0.00042273484 -0.0011705561 -388.83228 0 1591000 -388.83228 -388.83228 -0.00022159839 -0.00023382508 -0.00023558724 -0.00019538285 -388.83228 0 1591087 -388.83228 -388.83228 -9.7926397e-09 -5.5081852e-07 -2.2673614e-07 7.4817674e-07 -388.83228 0 Loop time of 0.751917 on 1 procs for 969 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 = -388.824468978 -388.832280109 -388.832280109 Force two-norm initial, final = 0.709652 7.11471e-09 Force max component initial, final = 0.581752 1.42482e-09 Final line search alpha, max atom move = 1 1.42482e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61452 | 0.61452 | 0.61452 | 0.0 | 81.73 Neigh | 0.034044 | 0.034044 | 0.034044 | 0.0 | 4.53 Comm | 0.025312 | 0.025312 | 0.025312 | 0.0 | 3.37 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.13 Other | | 0.07691 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591087 -388.91942 -388.91942 -362.64134 -338.5818 -157.75988 -591.58234 -388.91942 0 1591100 -388.92642 -388.92642 14.957319 24.070252 -8.7580572 29.559762 -388.92642 0 1591200 -388.92999 -388.92999 -4.9175741 -44.163064 1.687199 27.723143 -388.92999 0 1591300 -388.93008 -388.93008 0.39101602 5.6789318 -6.5351066 2.0292228 -388.93008 0 1591400 -388.93008 -388.93008 -0.11219806 -0.33411918 -0.024045412 0.021570419 -388.93008 0 1591500 -388.93008 -388.93008 -0.050217976 -0.35054224 0.097936791 0.10195152 -388.93008 0 1591600 -388.93008 -388.93008 -0.017223556 0.030630796 -0.02517531 -0.057126153 -388.93008 0 1591700 -388.93008 -388.93008 -0.0161116 -0.0033327679 -0.033445555 -0.011556477 -388.93008 0 1591800 -388.93008 -388.93008 -3.0357605e-05 -0.00020734249 4.1728219e-05 7.4541458e-05 -388.93008 0 1591899 -388.93008 -388.93008 2.836551e-05 6.8426414e-05 2.9272051e-05 -1.2601935e-05 -388.93008 0 Loop time of 0.642708 on 1 procs for 812 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 = -388.919421297 -388.930084357 -388.930084357 Force two-norm initial, final = 0.874588 9.11476e-08 Force max component initial, final = 0.704878 8.14498e-08 Final line search alpha, max atom move = 1 8.14498e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50924 | 0.50924 | 0.50924 | 0.0 | 79.23 Neigh | 0.046396 | 0.046396 | 0.046396 | 0.0 | 7.22 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 3.54 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.12 Other | | 0.06339 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591899 -389.03854 -389.03854 -482.81396 -319.96356 -206.36283 -922.1155 -389.03854 0 1591900 -389.03892 -389.03892 144.37174 259.89475 325.91969 -152.6992 -389.03892 0 1592000 -389.05212 -389.05212 -9.7097195 -16.021098 -0.92680503 -12.181256 -389.05212 0 1592100 -389.05235 -389.05235 -0.18181125 -1.2249541 -0.45161267 1.131133 -389.05235 0 1592200 -389.05236 -389.05236 -0.87776603 2.2715038 -1.4098204 -3.4949815 -389.05236 0 1592300 -389.05236 -389.05236 -0.015986724 -0.026615513 -0.038552476 0.017207816 -389.05236 0 1592400 -389.05236 -389.05236 0.0044968281 -0.015119588 0.042781603 -0.01417153 -389.05236 0 1592450 -389.05236 -389.05236 0.015731735 0.019802908 0.012470362 0.014921935 -389.05236 0 Loop time of 0.450966 on 1 procs for 551 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 = -389.03853902 -389.052358159 -389.052358159 Force two-norm initial, final = 1.22934 3.30567e-05 Force max component initial, final = 1.09755 2.35445e-05 Final line search alpha, max atom move = 1 2.35445e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33839 | 0.33839 | 0.33839 | 0.0 | 75.04 Neigh | 0.053847 | 0.053847 | 0.053847 | 0.0 | 11.94 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 3.63 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.12 Other | | 0.04171 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592450 -389.17183 -389.17183 -343.77209 -136.3767 -110.05188 -784.8877 -389.17183 0 1592500 -389.18071 -389.18071 -5.4204315 -6.7636812 -3.6323975 -5.8652156 -389.18071 0 1592600 -389.18102 -389.18102 -10.292764 -4.1253299 -15.050703 -11.70226 -389.18102 0 1592700 -389.18109 -389.18109 0.19721661 0.83798019 -1.7086376 1.4623072 -389.18109 0 1592800 -389.18109 -389.18109 0.017243454 0.0075161099 0.02136669 0.022847563 -389.18109 0 1592900 -389.18109 -389.18109 -0.023258031 0.055768215 -0.045270982 -0.080271326 -389.18109 0 1593000 -389.18109 -389.18109 -0.050702692 -0.022106179 -0.062463524 -0.067538374 -389.18109 0 1593056 -389.18109 -389.18109 -0.048804806 -0.085031709 -0.041765332 -0.019617377 -389.18109 0 Loop time of 0.480848 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171833584 -389.181090624 -389.181090624 Force two-norm initial, final = 1.00365 0.000117828 Force max component initial, final = 0.933291 0.000101027 Final line search alpha, max atom move = 1 0.000101027 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3725 | 0.3725 | 0.3725 | 0.0 | 77.47 Neigh | 0.044509 | 0.044509 | 0.044509 | 0.0 | 9.26 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 3.63 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.12 Other | | 0.04571 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593056 -389.29505 -389.29505 -248.41962 -50.87182 -54.926455 -639.4606 -389.29505 0 1593100 -389.30162 -389.30162 -0.67627728 -4.7567041 20.271214 -17.543342 -389.30162 0 1593200 -389.30188 -389.30188 -0.73769697 -0.4560371 -1.0373016 -0.7197522 -389.30188 0 1593300 -389.30188 -389.30188 0.75195619 2.2234379 0.8492269 -0.81679623 -389.30188 0 1593400 -389.30188 -389.30188 0.42412718 0.63726432 0.37302186 0.26209537 -389.30188 0 1593500 -389.30188 -389.30188 -0.1501009 -0.18134626 -0.12798917 -0.14096727 -389.30188 0 1593600 -389.30188 -389.30188 -0.04398233 0.020121754 -0.10304939 -0.04901935 -389.30188 0 1593700 -389.30188 -389.30188 -0.018555661 -0.021889559 -0.015732903 -0.01804452 -389.30188 0 1593800 -389.30188 -389.30188 -0.0093127156 -0.028249256 -0.008184526 0.0084956356 -389.30188 0 1593860 -389.30188 -389.30188 0.0014195378 -0.0085280362 0.0057139099 0.0070727396 -389.30188 0 Loop time of 0.609964 on 1 procs for 804 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.295050672 -389.301879393 -389.301879393 Force two-norm initial, final = 0.814251 1.59074e-05 Force max component initial, final = 0.75992 1.01279e-05 Final line search alpha, max atom move = 1 1.01279e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49476 | 0.49476 | 0.49476 | 0.0 | 81.11 Neigh | 0.033067 | 0.033067 | 0.033067 | 0.0 | 5.42 Comm | 0.020394 | 0.020394 | 0.020394 | 0.0 | 3.34 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.12 Other | | 0.06084 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593860 -389.40298 -389.40298 -255.33024 -118.90454 -105.64083 -541.44537 -389.40298 0 1593900 -389.40807 -389.40807 0.44036889 -14.636738 14.551117 1.406728 -389.40807 0 1594000 -389.40839 -389.40839 -5.2421347 -7.5182514 -7.8940925 -0.3140601 -389.40839 0 1594100 -389.4084 -389.4084 -0.19627224 -1.0183833 -0.016639131 0.44620569 -389.4084 0 1594200 -389.4084 -389.4084 -0.38459095 -0.050867003 -0.4163228 -0.68658303 -389.4084 0 1594300 -389.4084 -389.4084 -0.0024051428 -0.028369226 0.0055932962 0.015560502 -389.4084 0 1594400 -389.4084 -389.4084 0.00013071543 0.00017513504 0.00091067604 -0.00069366479 -389.4084 0 1594451 -389.4084 -389.4084 2.3788329e-06 2.3785666e-06 5.0907271e-06 -3.3279515e-07 -389.4084 0 Loop time of 0.426803 on 1 procs for 591 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402976475 -389.408401275 -389.408401275 Force two-norm initial, final = 0.715807 1.32431e-08 Force max component initial, final = 0.643176 6.04495e-09 Final line search alpha, max atom move = 1 6.04495e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34977 | 0.34977 | 0.34977 | 0.0 | 81.95 Neigh | 0.019711 | 0.019711 | 0.019711 | 0.0 | 4.62 Comm | 0.014227 | 0.014227 | 0.014227 | 0.0 | 3.33 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.13 Other | | 0.04243 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594451 -389.49084 -389.49084 -107.51431 30.288388 -39.796682 -313.03464 -389.49084 0 1594500 -389.4933 -389.4933 0.068875103 -1.9040694 -7.9380099 10.048705 -389.4933 0 1594600 -389.49341 -389.49341 -0.20605753 0.018218361 -0.36523543 -0.27115552 -389.49341 0 1594700 -389.49341 -389.49341 -0.27709821 -0.50962304 -0.18762883 -0.13404277 -389.49341 0 1594800 -389.49341 -389.49341 -0.036081468 0.063899742 -0.11028478 -0.061859369 -389.49341 0 1594865 -389.49341 -389.49341 0.0062187186 0.0061065839 0.00577378 0.006775792 -389.49341 0 Loop time of 0.318499 on 1 procs for 414 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 = -389.490839205 -389.493407747 -389.493407747 Force two-norm initial, final = 0.416365 1.9672e-05 Force max component initial, final = 0.371695 8.04693e-06 Final line search alpha, max atom move = 1 8.04693e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25655 | 0.25655 | 0.25655 | 0.0 | 80.55 Neigh | 0.01889 | 0.01889 | 0.01889 | 0.0 | 5.93 Comm | 0.010761 | 0.010761 | 0.010761 | 0.0 | 3.38 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.12 Other | | 0.03183 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594865 -389.54745 -389.54745 -49.508925 85.426453 21.686605 -255.63983 -389.54745 0 1594900 -389.54841 -389.54841 -17.456939 -20.770817 -14.631229 -16.96877 -389.54841 0 1595000 -389.54846 -389.54846 0.5556072 -2.7508893 1.2863002 3.1314108 -389.54846 0 1595100 -389.54846 -389.54846 -0.057243266 0.13303329 -0.39797024 0.093207147 -389.54846 0 1595200 -389.54846 -389.54846 -0.013335978 -0.15512353 0.031760175 0.083355416 -389.54846 0 1595300 -389.54846 -389.54846 0.0025021054 0.00017552647 0.0084999474 -0.0011691578 -389.54846 0 1595400 -389.54846 -389.54846 9.2640632e-05 -0.00090481067 0.00083862099 0.00034411158 -389.54846 0 1595500 -389.54846 -389.54846 1.3610864e-06 1.8344277e-06 -8.0368273e-07 3.0525143e-06 -389.54846 0 1595600 -389.54846 -389.54846 4.6945857e-07 3.5412031e-07 3.6553669e-07 6.887187e-07 -389.54846 0 1595645 -389.54846 -389.54846 9.7941251e-09 8.8387935e-09 1.0226521e-08 1.0317061e-08 -389.54846 0 Loop time of 0.61403 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547449711 -389.548459921 -389.548459921 Force two-norm initial, final = 0.336981 2.59576e-11 Force max component initial, final = 0.303483 1.22507e-11 Final line search alpha, max atom move = 1 1.22507e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50158 | 0.50158 | 0.50158 | 0.0 | 81.69 Neigh | 0.027585 | 0.027585 | 0.027585 | 0.0 | 4.49 Comm | 0.020425 | 0.020425 | 0.020425 | 0.0 | 3.33 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.13 Other | | 0.0635 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595645 -389.5691 -389.5691 7.1235896 62.575664 63.834579 -105.03947 -389.5691 0 1595700 -389.56919 -389.56919 1.1548669 1.1224827 1.2702124 1.0719055 -389.56919 0 1595800 -389.56919 -389.56919 0.090719973 0.13108852 -0.042283371 0.18335477 -389.56919 0 1595900 -389.56919 -389.56919 0.00027141209 -0.006457397 0.0064566092 0.0008150241 -389.56919 0 1596000 -389.56919 -389.56919 0.00012515144 0.00012694575 0.00012690657 0.00012160199 -389.56919 0 1596100 -389.56919 -389.56919 -9.417924e-07 -7.4187337e-07 -1.041604e-06 -1.0418998e-06 -389.56919 0 1596156 -389.56919 -389.56919 1.5292988e-08 1.8253339e-08 1.4674591e-08 1.2951036e-08 -389.56919 0 Loop time of 0.359042 on 1 procs for 511 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.56910177 -389.56918767 -389.56918767 Force two-norm initial, final = 0.164939 3.30055e-11 Force max component initial, final = 0.124688 2.16659e-11 Final line search alpha, max atom move = 1 2.16659e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30548 | 0.30548 | 0.30548 | 0.0 | 85.08 Neigh | 0.0041244 | 0.0041244 | 0.0041244 | 0.0 | 1.15 Comm | 0.011582 | 0.011582 | 0.011582 | 0.0 | 3.23 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.15 Other | | 0.03722 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 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 : 1596156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596156 -389.56008 -389.56008 90.005595 33.339973 96.331603 140.34521 -389.56008 0 1596200 -389.56038 -389.56038 -1.2469909 -1.7871814 -1.1731379 -0.78065353 -389.56038 0 1596300 -389.56039 -389.56039 0.079248409 0.29156742 0.29208581 -0.345908 -389.56039 0 1596400 -389.56039 -389.56039 -0.52639895 -0.77435717 -0.47958485 -0.32525482 -389.56039 0 1596500 -389.56039 -389.56039 0.076420777 0.063659127 -0.068464505 0.23406771 -389.56039 0 1596600 -389.56039 -389.56039 -0.00025706202 -0.0040782641 0.010066513 -0.0067594352 -389.56039 0 1596700 -389.56039 -389.56039 2.9516355e-05 0.00026663554 -0.0004669416 0.00028885512 -389.56039 0 1596800 -389.56039 -389.56039 7.5540232e-07 -6.1053625e-07 1.049568e-06 1.8271752e-06 -389.56039 0 1596900 -389.56039 -389.56039 3.6741018e-07 4.090069e-07 2.8468203e-07 4.085416e-07 -389.56039 0 1596973 -389.56039 -389.56039 2.9692254e-08 8.3053392e-09 3.010856e-08 5.0662864e-08 -389.56039 0 Loop time of 0.626717 on 1 procs for 817 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.560076428 -389.560386734 -389.560386734 Force two-norm initial, final = 0.21493 7.10858e-11 Force max component initial, final = 0.166598 6.01408e-11 Final line search alpha, max atom move = 1 6.01408e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5214 | 0.5214 | 0.5214 | 0.0 | 83.20 Neigh | 0.016177 | 0.016177 | 0.016177 | 0.0 | 2.58 Comm | 0.020913 | 0.020913 | 0.020913 | 0.0 | 3.34 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.14 Other | | 0.06719 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596973 -389.52744 -389.52744 92.618472 -2.3815257 80.855664 199.38128 -389.52744 0 1597000 -389.52814 -389.52814 11.864854 48.363125 -20.964952 8.1963887 -389.52814 0 1597100 -389.5282 -389.5282 0.7757751 1.0726184 0.9131464 0.34156044 -389.5282 0 1597200 -389.5282 -389.5282 0.78046086 1.298715 0.014748566 1.027919 -389.5282 0 1597300 -389.5282 -389.5282 0.54110151 0.27468014 0.88062403 0.46800036 -389.5282 0 1597400 -389.5282 -389.5282 -0.0032673287 -0.0047910832 0.0045399401 -0.009550843 -389.5282 0 1597467 -389.5282 -389.5282 0.021739625 0.022350204 0.021043898 0.021824772 -389.5282 0 Loop time of 0.390932 on 1 procs for 494 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527437837 -389.528202308 -389.528202308 Force two-norm initial, final = 0.273478 4.51013e-05 Force max component initial, final = 0.236703 2.65401e-05 Final line search alpha, max atom move = 1 2.65401e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32459 | 0.32459 | 0.32459 | 0.0 | 83.03 Neigh | 0.011189 | 0.011189 | 0.011189 | 0.0 | 2.86 Comm | 0.013133 | 0.013133 | 0.013133 | 0.0 | 3.36 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.13 Other | | 0.04141 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597467 -389.47965 -389.47965 56.957217 -64.785235 48.514846 187.14204 -389.47965 0 1597500 -389.48045 -389.48045 -2.6762839 -6.4304125 -1.0596998 -0.53873952 -389.48045 0 1597600 -389.48049 -389.48049 -0.081195678 -0.064613824 -0.1176424 -0.061330808 -389.48049 0 1597700 -389.48049 -389.48049 -0.21914606 -0.36469052 -0.024321423 -0.26842625 -389.48049 0 1597800 -389.48049 -389.48049 -0.2653275 -0.50580603 -0.033784962 -0.25639149 -389.48049 0 1597900 -389.48049 -389.48049 0.0030087202 0.051955897 -0.084409352 0.041479615 -389.48049 0 1598000 -389.48049 -389.48049 -1.2162499e-05 -0.00023200462 0.00056736119 -0.00037184406 -389.48049 0 1598100 -389.48049 -389.48049 4.6818529e-07 4.6881012e-07 4.0488421e-07 5.3086152e-07 -389.48049 0 1598200 -389.48049 -389.48049 4.5007711e-08 6.576562e-08 8.5274789e-08 -1.6017275e-08 -389.48049 0 1598300 -389.48049 -389.48049 -3.526062e-09 -5.0971413e-09 2.5660718e-09 -8.0471164e-09 -389.48049 0 1598337 -389.48049 -389.48049 -3.7426721e-09 -4.6213408e-09 -4.9783205e-09 -1.6283549e-09 -389.48049 0 Loop time of 0.640269 on 1 procs for 870 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 = -389.479648248 -389.480487017 -389.480487017 Force two-norm initial, final = 0.265322 8.97669e-12 Force max component initial, final = 0.222204 5.9115e-12 Final line search alpha, max atom move = 1 5.9115e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53871 | 0.53871 | 0.53871 | 0.0 | 84.14 Neigh | 0.013318 | 0.013318 | 0.013318 | 0.0 | 2.08 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 3.26 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.13 Other | | 0.06635 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598337 -389.42463 -389.42463 60.404974 -101.06365 42.060615 240.21795 -389.42463 0 1598400 -389.42562 -389.42562 1.5996462 3.9991171 -0.42458412 1.2244055 -389.42562 0 1598500 -389.42564 -389.42564 -0.41314198 -0.63596186 -0.16520983 -0.43825425 -389.42564 0 1598600 -389.42564 -389.42564 0.02751022 0.018729664 0.026791221 0.037009775 -389.42564 0 1598700 -389.42564 -389.42564 -0.00035272356 0.006038165 0.0022836134 -0.009379949 -389.42564 0 1598705 -389.42564 -389.42564 0.0069892463 0.0025229395 -0.00029242858 0.018737228 -389.42564 0 Loop time of 0.314361 on 1 procs for 368 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 = -389.424627984 -389.425638352 -389.425638352 Force two-norm initial, final = 0.333935 2.25319e-05 Force max component initial, final = 0.28525 2.22462e-05 Final line search alpha, max atom move = 1 2.22462e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24876 | 0.24876 | 0.24876 | 0.0 | 79.13 Neigh | 0.02245 | 0.02245 | 0.02245 | 0.0 | 7.14 Comm | 0.01082 | 0.01082 | 0.01082 | 0.0 | 3.44 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.14 Other | | 0.03181 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598705 -389.47973 -389.47973 -53.508979 -6.1975767 58.602848 -212.93221 -389.47973 0 1598800 -389.48069 -389.48069 -1.5033552 -1.0194623 -0.66131284 -2.8292906 -389.48069 0 1598900 -389.4807 -389.4807 0.20495129 0.061790517 0.15517918 0.39788416 -389.4807 0 1599000 -389.4807 -389.4807 0.17390411 0.47207302 0.081099172 -0.031459879 -389.4807 0 1599100 -389.4807 -389.4807 -0.07735295 -0.088993089 -0.059992524 -0.083073237 -389.4807 0 1599200 -389.4807 -389.4807 -0.051450182 -0.078082459 -0.011921345 -0.064346743 -389.4807 0 1599299 -389.4807 -389.4807 0.0056968131 0.004726612 0.0084191283 0.0039446991 -389.4807 0 Loop time of 0.45989 on 1 procs for 594 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479732771 -389.480699701 -389.480699701 Force two-norm initial, final = 0.283712 1.27492e-05 Force max component initial, final = 0.252875 9.99571e-06 Final line search alpha, max atom move = 1 9.99571e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37429 | 0.37429 | 0.37429 | 0.0 | 81.39 Neigh | 0.023203 | 0.023203 | 0.023203 | 0.0 | 5.05 Comm | 0.015136 | 0.015136 | 0.015136 | 0.0 | 3.29 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.13 Other | | 0.04659 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599299 -389.43093 -389.43093 1.0603942 -181.88143 15.600041 169.46257 -389.43093 0 1599300 -389.43099 -389.43099 5.0669558 14.677121 8.3742549 -7.8505085 -389.43099 0 1599400 -389.43143 -389.43143 -0.077122728 4.7239996 -7.0570545 2.1016867 -389.43143 0 1599500 -389.43143 -389.43143 -0.1057039 -0.41760323 -0.73190022 0.83239175 -389.43143 0 1599600 -389.43143 -389.43143 0.88020325 1.1392161 0.29310687 1.2082868 -389.43143 0 1599700 -389.43143 -389.43143 -0.0026654731 -0.027651551 0.05354485 -0.033889718 -389.43143 0 1599800 -389.43143 -389.43143 -0.0020306586 -0.0022910127 -0.0020017512 -0.001799212 -389.43143 0 1599900 -389.43143 -389.43143 -2.3827552e-07 -1.2529184e-05 4.2880689e-06 7.5262884e-06 -389.43143 0 1600000 -389.43143 -389.43143 4.1518655e-10 -1.3498122e-07 9.358849e-09 1.2686793e-07 -389.43143 0 1600100 -389.43143 -389.43143 6.134253e-08 3.9382166e-08 7.6649695e-08 6.7995729e-08 -389.43143 0 1600200 -389.43143 -389.43143 -5.1867704e-09 -5.2547753e-09 -3.7926144e-09 -6.5129215e-09 -389.43143 0 1600283 -389.43143 -389.43143 8.1742764e-09 1.686668e-08 3.2422877e-09 4.4138618e-09 -389.43143 0 Loop time of 0.749882 on 1 procs for 984 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 = -389.43093051 -389.43143186 -389.43143186 Force two-norm initial, final = 0.306087 2.13405e-11 Force max component initial, final = 0.215977 2.00331e-11 Final line search alpha, max atom move = 1 2.00331e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63179 | 0.63179 | 0.63179 | 0.0 | 84.25 Neigh | 0.014423 | 0.014423 | 0.014423 | 0.0 | 1.92 Comm | 0.024171 | 0.024171 | 0.024171 | 0.0 | 3.22 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.13 Other | | 0.07834 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600283 -389.38489 -389.38489 5.1940703 -158.37437 7.9159781 166.0406 -389.38489 0 1600300 -389.38524 -389.38524 -4.0079076 -15.862779 10.490844 -6.651788 -389.38524 0 1600400 -389.38528 -389.38528 -0.84210049 0.060060364 0.3672044 -2.9535662 -389.38528 0 1600500 -389.38529 -389.38529 -0.083736158 0.0042262916 -1.1197895 0.86435471 -389.38529 0 1600600 -389.38529 -389.38529 -0.17928128 0.077810365 -0.26233621 -0.35331799 -389.38529 0 1600700 -389.38529 -389.38529 0.039011379 0.044127446 -0.0047175526 0.077624244 -389.38529 0 1600800 -389.38529 -389.38529 -0.013171115 -0.011918725 -0.015949063 -0.011645558 -389.38529 0 1600900 -389.38529 -389.38529 -0.025432772 -0.021365566 -0.042816826 -0.012115923 -389.38529 0 1601000 -389.38529 -389.38529 0.00017230732 2.4692996e-05 0.00017075495 0.00032147402 -389.38529 0 1601100 -389.38529 -389.38529 4.2943745e-06 4.6936775e-06 4.1773019e-06 4.0121441e-06 -389.38529 0 1601200 -389.38529 -389.38529 1.1772616e-08 6.5282877e-08 -1.9116346e-08 -1.0848685e-08 -389.38529 0 1601272 -389.38529 -389.38529 2.3657312e-09 2.0795641e-09 9.2724167e-09 -4.2547874e-09 -389.38529 0 Loop time of 0.735772 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384893231 -389.38529105 -389.38529105 Force two-norm initial, final = 0.281212 1.37622e-11 Force max component initial, final = 0.197171 1.10113e-11 Final line search alpha, max atom move = 1 1.10113e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62577 | 0.62577 | 0.62577 | 0.0 | 85.05 Neigh | 0.0078485 | 0.0078485 | 0.0078485 | 0.0 | 1.07 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 3.19 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.13 Other | | 0.07751 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601272 -389.34574 -389.34574 69.628659 -16.896904 21.117801 204.66508 -389.34574 0 1601300 -389.34616 -389.34616 -3.8690879 -5.0113779 -4.613278 -1.9826079 -389.34616 0 1601400 -389.34621 -389.34621 -1.7358172 -3.1921415 -1.5841182 -0.43119188 -389.34621 0 1601500 -389.34621 -389.34621 0.17602712 0.47966082 0.3926555 -0.34423495 -389.34621 0 1601600 -389.34621 -389.34621 0.34443022 0.95405986 0.46018725 -0.38095646 -389.34621 0 1601700 -389.34621 -389.34621 0.053929643 0.3457408 -0.11849251 -0.065459362 -389.34621 0 1601800 -389.34621 -389.34621 0.22106531 0.29768294 0.1693386 0.19617437 -389.34621 0 1601900 -389.34621 -389.34621 0.03884326 -0.053893405 0.028143022 0.14228016 -389.34621 0 1602000 -389.34621 -389.34621 0.0091443756 -0.058935999 -0.015617623 0.10198675 -389.34621 0 1602100 -389.34621 -389.34621 0.00034607639 0.00046169428 0.00019902996 0.00037750492 -389.34621 0 1602197 -389.34621 -389.34621 -4.3885714e-05 -5.911681e-05 -3.5935574e-05 -3.6604758e-05 -389.34621 0 Loop time of 0.679587 on 1 procs for 925 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 = -389.34573871 -389.346210408 -389.346210408 Force two-norm initial, final = 0.25578 9.6502e-08 Force max component initial, final = 0.243043 7.02109e-08 Final line search alpha, max atom move = 1 7.02109e-08 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56288 | 0.56288 | 0.56288 | 0.0 | 82.83 Neigh | 0.024938 | 0.024938 | 0.024938 | 0.0 | 3.67 Comm | 0.022061 | 0.022061 | 0.022061 | 0.0 | 3.25 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.15 Other | | 0.06853 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 70 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602197 -389.31759 -389.31759 109.66737 92.59822 25.114066 211.28983 -389.31759 0 1602200 -389.31763 -389.31763 84.428515 81.027919 85.961494 86.296131 -389.31763 0 1602300 -389.31802 -389.31802 -0.096269586 5.1596785 -10.227488 4.7790005 -389.31802 0 1602400 -389.31802 -389.31802 0.59413969 0.43581997 0.83173299 0.51486611 -389.31802 0 1602500 -389.31802 -389.31802 0.023986639 -0.026351374 0.11526456 -0.016953266 -389.31802 0 1602600 -389.31802 -389.31802 0.023144871 -0.025732396 0.02649767 0.068669338 -389.31802 0 1602700 -389.31802 -389.31802 -3.484702e-07 9.4374036e-05 -6.6830697e-05 -2.858875e-05 -389.31802 0 1602800 -389.31802 -389.31802 0.00031517916 0.00062545676 0.00022996941 9.0111324e-05 -389.31802 0 1602900 -389.31802 -389.31802 -1.0096857e-07 -3.6043608e-08 1.2192175e-07 -3.8878386e-07 -389.31802 0 1603000 -389.31802 -389.31802 1.4664832e-10 -4.6520041e-09 2.5416692e-08 -2.0324743e-08 -389.31802 0 1603100 -389.31802 -389.31802 -4.136005e-09 -7.2262789e-09 -1.5395707e-09 -3.6421654e-09 -389.31802 0 1603147 -389.31802 -389.31802 -4.3432912e-10 -2.7232354e-09 3.6646209e-10 1.0537859e-09 -389.31802 0 Loop time of 0.703454 on 1 procs for 950 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317593271 -389.318018276 -389.318018276 Force two-norm initial, final = 0.283351 5.6935e-12 Force max component initial, final = 0.250937 3.23441e-12 Final line search alpha, max atom move = 1 3.23441e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58979 | 0.58979 | 0.58979 | 0.0 | 83.84 Neigh | 0.017397 | 0.017397 | 0.017397 | 0.0 | 2.47 Comm | 0.022629 | 0.022629 | 0.022629 | 0.0 | 3.22 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.13 Other | | 0.07254 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603147 -389.29891 -389.29891 89.284921 102.71749 5.3784969 159.75878 -389.29891 0 1603200 -389.29911 -389.29911 2.9619 12.330085 -7.6072521 4.1628672 -389.29911 0 1603300 -389.29912 -389.29912 -0.096208001 0.052833285 -0.10892379 -0.2325335 -389.29912 0 1603400 -389.29912 -389.29912 -0.093520134 0.097498498 0.0028108056 -0.38086971 -389.29912 0 1603500 -389.29912 -389.29912 0.0088601723 0.087599932 -0.033059685 -0.027959731 -389.29912 0 1603600 -389.29912 -389.29912 -0.00029761664 -0.00047357412 1.6474984e-05 -0.00043575078 -389.29912 0 1603667 -389.29912 -389.29912 -3.347955e-06 -4.6257724e-06 -6.3195753e-06 9.0148254e-07 -389.29912 0 Loop time of 0.412512 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298912639 -389.299117523 -389.299117523 Force two-norm initial, final = 0.229439 4.52391e-08 Force max component initial, final = 0.189765 1.0935e-08 Final line search alpha, max atom move = 1 1.0935e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34266 | 0.34266 | 0.34266 | 0.0 | 83.07 Neigh | 0.012272 | 0.012272 | 0.012272 | 0.0 | 2.98 Comm | 0.013543 | 0.013543 | 0.013543 | 0.0 | 3.28 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.13 Other | | 0.04337 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603667 -389.28752 -389.28752 43.018908 27.331939 -7.42475 109.14953 -389.28752 0 1603700 -389.28757 -389.28757 -2.1185598 4.5582044 -3.0061541 -7.9077298 -389.28757 0 1603800 -389.28758 -389.28758 0.093422246 0.076295083 0.103366 0.10060565 -389.28758 0 1603900 -389.28758 -389.28758 -0.010956086 0.0021446468 -0.019723056 -0.015289847 -389.28758 0 1603979 -389.28758 -389.28758 0.0010965398 0.0019829987 0.0058801871 -0.0045735665 -389.28758 0 Loop time of 0.256146 on 1 procs for 312 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287517377 -389.287583174 -389.287583174 Force two-norm initial, final = 0.135105 9.62542e-06 Force max component initial, final = 0.129665 6.98629e-06 Final line search alpha, max atom move = 1 6.98629e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21038 | 0.21038 | 0.21038 | 0.0 | 82.13 Neigh | 0.010168 | 0.010168 | 0.010168 | 0.0 | 3.97 Comm | 0.008477 | 0.008477 | 0.008477 | 0.0 | 3.31 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.13 Other | | 0.02672 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603979 -389.27982 -389.27982 -15.764408 -100.56279 -19.950282 73.219851 -389.27982 0 1604000 -389.27986 -389.27986 5.4361218 5.1180338 7.1313922 4.0589395 -389.27986 0 1604100 -389.27986 -389.27986 -0.95128515 0.11410361 -2.579848 -0.38811104 -389.27986 0 1604200 -389.27986 -389.27986 0.10190057 0.11673235 0.070491423 0.11847794 -389.27986 0 1604300 -389.27986 -389.27986 0.0081167889 0.012362507 0.0096302047 0.0023576552 -389.27986 0 1604400 -389.27986 -389.27986 -0.0014059684 0.00020017735 -0.00099014693 -0.0034279355 -389.27986 0 1604496 -389.27986 -389.27986 -2.4936767e-06 -7.9713273e-06 6.24634e-06 -5.7560428e-06 -389.27986 0 Loop time of 0.387788 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27982073 -389.279861738 -389.279861738 Force two-norm initial, final = 0.150343 2.47384e-08 Force max component initial, final = 0.119471 9.47124e-09 Final line search alpha, max atom move = 1 9.47124e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32819 | 0.32819 | 0.32819 | 0.0 | 84.63 Neigh | 0.0062308 | 0.0062308 | 0.0062308 | 0.0 | 1.61 Comm | 0.012535 | 0.012535 | 0.012535 | 0.0 | 3.23 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.13 Other | | 0.04023 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604496 -389.28107 -389.28107 3.6277921 -41.130762 -18.100828 70.114966 -389.28107 0 1604500 -389.28111 -389.28111 -10.385416 -28.93958 -22.235082 20.018414 -389.28111 0 1604600 -389.28113 -389.28113 -0.068398568 -0.055045633 -0.10331946 -0.046830612 -389.28113 0 1604700 -389.28113 -389.28113 9.6510025e-06 -0.0032181848 0.0083424148 -0.0050952769 -389.28113 0 1604800 -389.28113 -389.28113 -5.6067204e-05 0.00097858923 -0.0003264214 -0.00082036945 -389.28113 0 1604806 -389.28113 -389.28113 -0.00033495354 -0.00078061077 -0.00012637646 -9.7873408e-05 -389.28113 0 Loop time of 0.231934 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281069496 -389.281129808 -389.281129808 Force two-norm initial, final = 0.102624 9.57615e-07 Force max component initial, final = 0.0832976 9.27452e-07 Final line search alpha, max atom move = 1 9.27452e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19694 | 0.19694 | 0.19694 | 0.0 | 84.91 Neigh | 0.0035174 | 0.0035174 | 0.0035174 | 0.0 | 1.52 Comm | 0.007293 | 0.007293 | 0.007293 | 0.0 | 3.14 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.13 Other | | 0.02382 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1604806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604806 -389.29259 -389.29259 -39.950141 -114.22845 -37.689567 32.067597 -389.29259 0 1604900 -389.29274 -389.29274 -0.15673948 -1.0717686 0.31466361 0.28688657 -389.29274 0 1605000 -389.29274 -389.29274 -0.0092070593 -0.019521297 -0.0029505069 -0.0051493736 -389.29274 0 1605100 -389.29274 -389.29274 0.0001172819 0.00024444436 -0.0012438455 0.0013512468 -389.29274 0 1605200 -389.29274 -389.29274 8.9027767e-06 9.5390161e-06 9.1111911e-06 8.058123e-06 -389.29274 0 1605300 -389.29274 -389.29274 -1.0439861e-09 -4.3133827e-09 4.2760387e-09 -3.0946142e-09 -389.29274 0 1605360 -389.29274 -389.29274 1.0343227e-08 2.2959599e-08 -2.8159661e-09 1.0886049e-08 -389.29274 0 Loop time of 0.458088 on 1 procs for 554 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.292588204 -389.292740523 -389.292740523 Force two-norm initial, final = 0.156157 3.04591e-11 Force max component initial, final = 0.135707 2.72796e-11 Final line search alpha, max atom move = 1 2.72796e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38976 | 0.38976 | 0.38976 | 0.0 | 85.08 Neigh | 0.0026109 | 0.0026109 | 0.0026109 | 0.0 | 0.57 Comm | 0.014239 | 0.014239 | 0.014239 | 0.0 | 3.11 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.13 Other | | 0.05074 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 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 : 1605360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605360 -389.31449 -389.31449 47.157727 73.984311 -16.124088 83.612959 -389.31449 0 1605400 -389.31461 -389.31461 1.315872 1.372972 1.3334681 1.2411759 -389.31461 0 1605500 -389.31462 -389.31462 -0.20054704 -0.14595722 -0.057243235 -0.39844067 -389.31462 0 1605600 -389.31462 -389.31462 -0.22662331 -0.46943057 -0.20014344 -0.010295933 -389.31462 0 1605700 -389.31462 -389.31462 -0.16914699 -0.074967813 -0.35758325 -0.074889896 -389.31462 0 1605800 -389.31462 -389.31462 0.0036855515 -0.0024176332 0.0055349667 0.0079393211 -389.31462 0 1605877 -389.31462 -389.31462 -0.00014781504 -0.00011921359 0.00016539511 -0.00048962665 -389.31462 0 Loop time of 0.398458 on 1 procs for 517 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 = -389.314489371 -389.314616896 -389.314616896 Force two-norm initial, final = 0.140828 7.52345e-07 Force max component initial, final = 0.0993301 5.81651e-07 Final line search alpha, max atom move = 1 5.81651e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33643 | 0.33643 | 0.33643 | 0.0 | 84.43 Neigh | 0.0077631 | 0.0077631 | 0.0077631 | 0.0 | 1.95 Comm | 0.012584 | 0.012584 | 0.012584 | 0.0 | 3.16 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.13 Other | | 0.04104 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605877 -389.34331 -389.34331 98.985984 165.92427 -3.9089565 134.94264 -389.34331 0 1605900 -389.34346 -389.34346 29.391666 39.607245 31.3893 17.178451 -389.34346 0 1606000 -389.34348 -389.34348 -0.33886306 -0.27251196 -0.36599042 -0.37808678 -389.34348 0 1606100 -389.34349 -389.34349 0.023667285 -0.0040029087 0.13561288 -0.06060812 -389.34349 0 1606200 -389.34349 -389.34349 -1.8034075e-05 -0.0047270388 -0.026566618 0.031239555 -389.34349 0 1606300 -389.34349 -389.34349 -0.0037631761 -0.00022554145 -0.014602098 0.0035381108 -389.34349 0 1606400 -389.34349 -389.34349 -1.6779023e-06 -7.2102125e-05 5.775866e-05 9.3097575e-06 -389.34349 0 1606500 -389.34349 -389.34349 -6.007771e-07 -1.2066013e-06 -2.0371305e-06 1.4414004e-06 -389.34349 0 1606600 -389.34349 -389.34349 2.2337804e-09 6.4741698e-08 1.9803283e-07 -2.5607319e-07 -389.34349 0 1606700 -389.34349 -389.34349 1.623204e-08 2.1892414e-08 7.4891023e-09 1.9314604e-08 -389.34349 0 1606703 -389.34349 -389.34349 -2.2313959e-09 -3.9237853e-09 -1.1889763e-11 -2.7585126e-09 -389.34349 0 Loop time of 0.644885 on 1 procs for 826 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 = -389.34331245 -389.343485888 -389.343485888 Force two-norm initial, final = 0.257451 6.97454e-12 Force max component initial, final = 0.197127 4.66167e-12 Final line search alpha, max atom move = 1 4.66167e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54449 | 0.54449 | 0.54449 | 0.0 | 84.43 Neigh | 0.011217 | 0.011217 | 0.011217 | 0.0 | 1.74 Comm | 0.020448 | 0.020448 | 0.020448 | 0.0 | 3.17 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.14 Other | | 0.06763 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606703 -389.37503 -389.37503 111.32296 147.85279 4.8617965 181.2543 -389.37503 0 1606800 -389.37528 -389.37528 2.7060173 4.1599273 3.0825844 0.87554027 -389.37528 0 1606900 -389.37529 -389.37529 1.6694224 2.6838224 2.1843369 0.14010794 -389.37529 0 1607000 -389.37529 -389.37529 -0.076442539 -0.29316913 0.50952138 -0.44567987 -389.37529 0 1607100 -389.37529 -389.37529 -0.00022525649 0.00087503642 0.00022006571 -0.0017708716 -389.37529 0 1607200 -389.37529 -389.37529 -0.0037897742 -0.0064353031 -0.0072633001 0.0023292805 -389.37529 0 1607221 -389.37529 -389.37529 0.00028329833 -0.0074820625 0.00071822995 0.0076137275 -389.37529 0 Loop time of 0.409752 on 1 procs for 518 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 = -389.37502547 -389.375292117 -389.375292117 Force two-norm initial, final = 0.28196 1.31642e-05 Force max component initial, final = 0.215369 9.04654e-06 Final line search alpha, max atom move = 1 9.04654e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34086 | 0.34086 | 0.34086 | 0.0 | 83.19 Neigh | 0.013377 | 0.013377 | 0.013377 | 0.0 | 3.26 Comm | 0.013281 | 0.013281 | 0.013281 | 0.0 | 3.24 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.13 Other | | 0.0416 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607221 -389.40562 -389.40562 -52.489219 3.8946061 -15.199711 -146.16255 -389.40562 0 1607300 -389.40605 -389.40605 -1.7212162 -0.74411432 -2.5019654 -1.917569 -389.40605 0 1607400 -389.40606 -389.40606 -0.18215039 -0.21397579 -0.32540792 -0.0070674518 -389.40606 0 1607500 -389.40606 -389.40606 -0.14027439 -0.20278304 -0.14726271 -0.070777425 -389.40606 0 1607600 -389.40606 -389.40606 0.068746867 0.46164015 -0.35476668 0.099367135 -389.40606 0 1607700 -389.40606 -389.40606 -0.00023758746 -0.0002036096 -8.7219108e-05 -0.00042193368 -389.40606 0 1607800 -389.40606 -389.40606 -0.00050880932 -0.00020763435 -0.00075874444 -0.00056004918 -389.40606 0 1607900 -389.40606 -389.40606 -5.2496843e-06 -8.3504921e-06 2.8535651e-07 -7.6839174e-06 -389.40606 0 1608000 -389.40606 -389.40606 -2.4915847e-06 -2.6021494e-06 -2.8526972e-06 -2.0199075e-06 -389.40606 0 1608090 -389.40606 -389.40606 1.5657668e-09 1.6646627e-09 1.30819e-09 1.7244476e-09 -389.40606 0 Loop time of 0.675135 on 1 procs for 869 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 = -389.405618844 -389.406064032 -389.406064032 Force two-norm initial, final = 0.184524 6.01312e-12 Force max component initial, final = 0.173702 2.04958e-12 Final line search alpha, max atom move = 1 2.04958e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55445 | 0.55445 | 0.55445 | 0.0 | 82.12 Neigh | 0.028467 | 0.028467 | 0.028467 | 0.0 | 4.22 Comm | 0.022447 | 0.022447 | 0.022447 | 0.0 | 3.32 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.12 Other | | 0.06877 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 78 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608090 -389.43124 -389.43124 -71.564799 -33.533743 -13.193332 -167.96732 -389.43124 0 1608100 -389.43146 -389.43146 -54.231444 -67.900799 -78.298096 -16.495438 -389.43146 0 1608200 -389.43165 -389.43165 -0.37026062 -4.229247 1.4198172 1.6986479 -389.43165 0 1608300 -389.43165 -389.43165 -0.39050281 -0.43339134 -0.29396906 -0.44414804 -389.43165 0 1608400 -389.43165 -389.43165 -0.0025911947 0.0077587133 -0.029000712 0.013468414 -389.43165 0 1608500 -389.43165 -389.43165 1.6825113e-05 -0.00013582686 -0.00053566836 0.00072197056 -389.43165 0 1608600 -389.43165 -389.43165 6.9667794e-07 -5.4668327e-06 -4.3564746e-06 1.1913341e-05 -389.43165 0 1608700 -389.43165 -389.43165 -4.0232245e-09 -2.1610225e-09 -9.7912007e-09 -1.1745021e-10 -389.43165 0 1608720 -389.43165 -389.43165 -1.2935212e-08 -1.3012204e-08 -1.1569248e-08 -1.4224184e-08 -389.43165 0 Loop time of 0.460477 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 = -389.431238561 -389.431653134 -389.431653134 Force two-norm initial, final = 0.210028 2.79918e-11 Force max component initial, final = 0.19959 1.69038e-11 Final line search alpha, max atom move = 1 1.69038e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3826 | 0.3826 | 0.3826 | 0.0 | 83.09 Neigh | 0.015837 | 0.015837 | 0.015837 | 0.0 | 3.44 Comm | 0.015091 | 0.015091 | 0.015091 | 0.0 | 3.28 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.13 Other | | 0.04619 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608720 -389.44529 -389.44529 -14.970216 -10.771147 -18.233909 -15.905593 -389.44529 0 1608800 -389.44533 -389.44533 -1.4859127 -1.3498392 -1.3280185 -1.7798805 -389.44533 0 1608900 -389.44533 -389.44533 -0.44556751 -0.5073158 -0.25631773 -0.573069 -389.44533 0 1609000 -389.44533 -389.44533 -0.3005624 -0.46798635 -0.15003551 -0.28366535 -389.44533 0 1609100 -389.44533 -389.44533 -0.0029480599 -0.059063737 0.048684257 0.0015352995 -389.44533 0 1609200 -389.44533 -389.44533 0.0038393208 0.038671725 -0.044875705 0.017721943 -389.44533 0 1609300 -389.44533 -389.44533 -0.0084933194 0.006402184 -0.00890337 -0.022978772 -389.44533 0 1609400 -389.44533 -389.44533 0.0029645332 0.0031477739 0.0031412359 0.0026045898 -389.44533 0 1609500 -389.44533 -389.44533 3.2890242e-05 2.4353822e-05 4.0046744e-05 3.4270161e-05 -389.44533 0 1609588 -389.44533 -389.44533 7.1656962e-08 1.9015123e-07 -2.9248749e-07 3.1730714e-07 -389.44533 0 Loop time of 0.641682 on 1 procs for 868 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445294728 -389.445333029 -389.445333029 Force two-norm initial, final = 0.0382331 5.85291e-10 Force max component initial, final = 0.0216635 3.76986e-10 Final line search alpha, max atom move = 1 3.76986e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55095 | 0.55095 | 0.55095 | 0.0 | 85.86 Neigh | 0.0030482 | 0.0030482 | 0.0030482 | 0.0 | 0.48 Comm | 0.020015 | 0.020015 | 0.020015 | 0.0 | 3.12 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.13 Other | | 0.0667 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609588 -389.44238 -389.44238 -72.446727 -60.538536 -46.404136 -110.39751 -389.44238 0 1609600 -389.44245 -389.44245 -19.724866 -21.187505 12.190653 -50.177747 -389.44245 0 1609700 -389.44248 -389.44248 -0.48900453 -0.24316738 -0.69071132 -0.53313488 -389.44248 0 1609800 -389.44249 -389.44249 -0.037970581 -0.040169985 -0.037578988 -0.036162769 -389.44249 0 1609900 -389.44249 -389.44249 0.027903192 0.10475205 0.042176017 -0.063218496 -389.44249 0 1610000 -389.44249 -389.44249 -0.00020696333 -0.00024121103 -0.00020112503 -0.00017855394 -389.44249 0 1610100 -389.44249 -389.44249 3.738031e-05 3.7411488e-05 3.9872291e-05 3.485715e-05 -389.44249 0 1610200 -389.44249 -389.44249 -1.8320561e-06 -2.0311777e-06 -1.7624676e-06 -1.7025231e-06 -389.44249 0 1610235 -389.44249 -389.44249 -1.086939e-08 -1.1914732e-08 -1.1183639e-08 -9.5098001e-09 -389.44249 0 Loop time of 0.524644 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442382084 -389.442485422 -389.442485422 Force two-norm initial, final = 0.160452 3.30906e-11 Force max component initial, final = 0.131158 1.41535e-11 Final line search alpha, max atom move = 1 1.41535e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43133 | 0.43133 | 0.43133 | 0.0 | 82.21 Neigh | 0.022049 | 0.022049 | 0.022049 | 0.0 | 4.20 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 3.25 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.13 Other | | 0.05344 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610235 -389.41768 -389.41768 -149.61237 -156.32292 -54.50654 -238.00766 -389.41768 0 1610300 -389.41796 -389.41796 5.4563664 6.1090078 6.1344312 4.1256603 -389.41796 0 1610400 -389.41798 -389.41798 0.23196559 0.058661413 0.62173834 0.015497009 -389.41798 0 1610500 -389.41798 -389.41798 0.20025596 0.046689094 0.41109085 0.14298795 -389.41798 0 1610600 -389.41798 -389.41798 0.0045670398 -0.12052975 0.10723767 0.026993199 -389.41798 0 1610700 -389.41798 -389.41798 5.9571715e-05 6.7700867e-05 4.8266468e-05 6.2747809e-05 -389.41798 0 1610800 -389.41798 -389.41798 1.7105754e-06 1.7047239e-06 2.1267463e-06 1.300256e-06 -389.41798 0 1610812 -389.41798 -389.41798 1.070437e-08 1.1608372e-07 -2.2520358e-08 -6.1450252e-08 -389.41798 0 Loop time of 0.47915 on 1 procs for 577 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 = -389.417682684 -389.41798075 -389.41798075 Force two-norm initial, final = 0.345737 7.63165e-10 Force max component initial, final = 0.28273 1.75668e-10 Final line search alpha, max atom move = 1 1.75668e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39335 | 0.39335 | 0.39335 | 0.0 | 82.09 Neigh | 0.020001 | 0.020001 | 0.020001 | 0.0 | 4.17 Comm | 0.015762 | 0.015762 | 0.015762 | 0.0 | 3.29 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.13 Other | | 0.04932 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610812 -389.36265 -389.36265 31.643101 -34.664476 -18.995341 148.58912 -389.36265 0 1610900 -389.36369 -389.36369 0.13059584 2.439227 -1.8052422 -0.24219726 -389.36369 0 1611000 -389.36369 -389.36369 0.0031053792 0.07680146 0.013731243 -0.081216565 -389.36369 0 1611100 -389.36369 -389.36369 -0.009822763 0.015883236 -0.018349804 -0.027001721 -389.36369 0 1611200 -389.36369 -389.36369 -1.2750857e-06 1.6548188e-05 -3.3994015e-05 1.362057e-05 -389.36369 0 1611300 -389.36369 -389.36369 3.1990963e-08 7.4600244e-07 1.0959418e-06 -1.7459713e-06 -389.36369 0 1611400 -389.36369 -389.36369 -2.0303938e-08 7.2603375e-09 -5.387413e-09 -6.2784739e-08 -389.36369 0 1611465 -389.36369 -389.36369 -4.1321696e-09 -2.7990242e-09 -3.9478905e-09 -5.6495942e-09 -389.36369 0 Loop time of 0.518839 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 = -389.362650901 -389.363689844 -389.363689844 Force two-norm initial, final = 0.223128 8.93012e-12 Force max component initial, final = 0.176473 6.70915e-12 Final line search alpha, max atom move = 1 6.70915e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43265 | 0.43265 | 0.43265 | 0.0 | 83.39 Neigh | 0.014976 | 0.014976 | 0.014976 | 0.0 | 2.89 Comm | 0.016452 | 0.016452 | 0.016452 | 0.0 | 3.17 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.13 Other | | 0.05398 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 35 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611465 -389.27897 -389.27897 188.05012 85.751196 26.56895 451.83022 -389.27897 0 1611500 -389.28247 -389.28247 9.059989 0.31476597 8.5126856 18.352515 -389.28247 0 1611600 -389.28257 -389.28257 -0.50245841 -1.0553034 -1.8030348 1.350963 -389.28257 0 1611700 -389.28257 -389.28257 -0.29738329 -0.38878888 -0.29127412 -0.21208688 -389.28257 0 1611800 -389.28257 -389.28257 -0.42505087 -0.5085463 -0.51058204 -0.25602427 -389.28257 0 1611900 -389.28257 -389.28257 -0.015120364 0.0032883036 -0.079338752 0.030689358 -389.28257 0 1612000 -389.28257 -389.28257 0.0012768095 0.0029564127 0.0018882361 -0.0010142202 -389.28257 0 1612100 -389.28257 -389.28257 0.0051653353 0.0025834138 0.0029581964 0.0099543957 -389.28257 0 1612200 -389.28257 -389.28257 4.956183e-05 5.1138956e-05 4.8570077e-05 4.8976457e-05 -389.28257 0 1612252 -389.28257 -389.28257 1.0819471e-07 7.2526919e-07 -2.5992905e-07 -1.40756e-07 -389.28257 0 Loop time of 0.644507 on 1 procs for 787 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 = -389.278971227 -389.282571685 -389.282571685 Force two-norm initial, final = 0.592211 1.19331e-08 Force max component initial, final = 0.536646 2.58732e-09 Final line search alpha, max atom move = 1 2.58732e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52437 | 0.52437 | 0.52437 | 0.0 | 81.36 Neigh | 0.032133 | 0.032133 | 0.032133 | 0.0 | 4.99 Comm | 0.022483 | 0.022483 | 0.022483 | 0.0 | 3.49 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.13 Other | | 0.06452 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612252 -389.17707 -389.17707 337.10687 215.53386 95.374443 700.41229 -389.17707 0 1612300 -389.1837 -389.1837 8.0358196 8.698824 10.825809 4.5828259 -389.1837 0 1612400 -389.18391 -389.18391 -3.2507198 -3.3392432 -9.8783721 3.465456 -389.18391 0 1612500 -389.18392 -389.18392 0.94361037 1.0666255 1.3658753 0.39833038 -389.18392 0 1612600 -389.18392 -389.18392 1.8027521 1.5239499 0.70016685 3.1841396 -389.18392 0 1612700 -389.18392 -389.18392 0.0012786322 0.0024117192 -0.013031259 0.014455436 -389.18392 0 1612800 -389.18392 -389.18392 0.0038453418 0.0048610786 0.0044365499 0.002238397 -389.18392 0 1612900 -389.18392 -389.18392 -0.00021463891 -0.00075921994 -0.00036524222 0.00048054544 -389.18392 0 1613000 -389.18392 -389.18392 0.00099670833 0.0014096404 0.0010925523 0.00048793228 -389.18392 0 1613046 -389.18392 -389.18392 9.8743925e-05 0.00010217332 9.7970679e-05 9.608777e-05 -389.18392 0 Loop time of 0.598022 on 1 procs for 794 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.177071153 -389.183920765 -389.183920765 Force two-norm initial, final = 0.928997 2.03531e-07 Force max component initial, final = 0.832107 1.21458e-07 Final line search alpha, max atom move = 1 1.21458e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48632 | 0.48632 | 0.48632 | 0.0 | 81.32 Neigh | 0.032674 | 0.032674 | 0.032674 | 0.0 | 5.46 Comm | 0.020041 | 0.020041 | 0.020041 | 0.0 | 3.35 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.13 Other | | 0.05807 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613046 -389.06594 -389.06594 322.45645 122.48185 56.342976 788.54452 -389.06594 0 1613100 -389.07392 -389.07392 1.0296415 -10.968478 0.067193758 13.990209 -389.07392 0 1613200 -389.07416 -389.07416 -2.0805989 1.0606637 -0.64418719 -6.6582733 -389.07416 0 1613300 -389.07417 -389.07417 1.8470042 3.3373144 -0.35387468 2.5575729 -389.07417 0 1613400 -389.07417 -389.07417 -0.091324455 -0.075042556 -0.034922509 -0.1640083 -389.07417 0 1613500 -389.07417 -389.07417 0.22538802 0.18111261 0.49370953 0.0013419205 -389.07417 0 1613600 -389.07417 -389.07417 -0.039895574 -0.060519032 -0.0034192714 -0.05574842 -389.07417 0 1613700 -389.07417 -389.07417 0.00034057426 -0.00299338 0.017919705 -0.013904602 -389.07417 0 1613800 -389.07417 -389.07417 0.032722931 0.059391937 0.03348197 0.0052948866 -389.07417 0 1613900 -389.07417 -389.07417 -1.0619883e-05 -0.00026953652 0.00013384795 0.00010382892 -389.07417 0 1614000 -389.07417 -389.07417 -9.4989221e-07 1.3878799e-06 3.2594725e-06 -7.497029e-06 -389.07417 0 1614053 -389.07417 -389.07417 -1.7022555e-06 -4.3734589e-06 3.1256032e-07 -1.045868e-06 -389.07417 0 Loop time of 0.809545 on 1 procs for 1007 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06593541 -389.074170952 -389.074170952 Force two-norm initial, final = 1.00365 5.77243e-09 Force max component initial, final = 0.937248 5.20232e-09 Final line search alpha, max atom move = 1 5.20232e-09 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64998 | 0.64998 | 0.64998 | 0.0 | 80.29 Neigh | 0.050387 | 0.050387 | 0.050387 | 0.0 | 6.22 Comm | 0.027531 | 0.027531 | 0.027531 | 0.0 | 3.40 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.13 Other | | 0.08043 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 Neighbor list builds = 133 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614053 -388.95086 -388.95086 430.11498 236.39218 139.13798 914.81478 -388.95086 0 1614100 -388.96118 -388.96118 -36.932008 -25.862696 -23.842649 -61.09068 -388.96118 0 1614200 -388.96178 -388.96178 3.7617401 2.8967238 0.11971113 8.2687854 -388.96178 0 1614300 -388.96182 -388.96182 -0.34783137 -0.35801786 -0.33836909 -0.34710716 -388.96182 0 1614400 -388.96182 -388.96182 -0.43184259 -0.63787516 0.071567061 -0.72921967 -388.96182 0 1614500 -388.96182 -388.96182 -0.053618429 0.038956502 -0.12475082 -0.075060967 -388.96182 0 1614600 -388.96182 -388.96182 -0.066097286 -0.22149865 -0.021383806 0.044590599 -388.96182 0 1614700 -388.96182 -388.96182 -0.058225948 -0.1156595 -0.033199995 -0.025818347 -388.96182 0 1614800 -388.96182 -388.96182 0.039834839 0.046870974 0.042965409 0.029668134 -388.96182 0 1614900 -388.96182 -388.96182 0.0010377764 0.0014669429 0.00066087953 0.00098550678 -388.96182 0 1615000 -388.96182 -388.96182 1.7549493e-08 3.2402311e-08 3.9818821e-08 -1.9572654e-08 -388.96182 0 1615100 -388.96182 -388.96182 8.7398502e-09 9.2168247e-09 1.5782051e-08 1.2206751e-09 -388.96182 0 1615182 -388.96182 -388.96182 1.5830068e-09 2.7058413e-09 3.0497928e-09 -1.0066135e-09 -388.96182 0 Loop time of 0.911221 on 1 procs for 1129 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950857048 -388.961817341 -388.961817341 Force two-norm initial, final = 1.18787 7.09954e-12 Force max component initial, final = 1.0879 3.62899e-12 Final line search alpha, max atom move = 1 3.62899e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72734 | 0.72734 | 0.72734 | 0.0 | 79.82 Neigh | 0.060181 | 0.060181 | 0.060181 | 0.0 | 6.60 Comm | 0.03122 | 0.03122 | 0.03122 | 0.0 | 3.43 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.03 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.12 Other | | 0.09116 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615182 -388.84561 -388.84561 498.8337 384.04105 209.73608 902.72396 -388.84561 0 1615200 -388.856 -388.856 -78.720691 26.373782 -43.785963 -218.74989 -388.856 0 1615300 -388.85702 -388.85702 9.2337078 20.073654 -12.759113 20.386583 -388.85702 0 1615400 -388.85708 -388.85708 -5.9612585 -7.427949 -6.9226592 -3.5331672 -388.85708 0 1615500 -388.85708 -388.85708 -0.33197433 -2.2531984 0.2192909 1.0379845 -388.85708 0 1615600 -388.85709 -388.85709 0.038863228 0.021848654 0.065099764 0.029641264 -388.85709 0 1615700 -388.85709 -388.85709 0.014270237 0.01524994 0.013478811 0.014081961 -388.85709 0 1615800 -388.85709 -388.85709 -7.093656e-05 -9.0800049e-05 -6.1718905e-05 -6.0290727e-05 -388.85709 0 1615900 -388.85709 -388.85709 -1.7691885e-06 -9.4172765e-06 6.7521984e-06 -2.6424875e-06 -388.85709 0 1616000 -388.85709 -388.85709 4.4347443e-08 1.0881946e-07 4.802397e-08 -2.3801098e-08 -388.85709 0 1616013 -388.85709 -388.85709 2.0992449e-08 1.9999773e-08 1.5980711e-08 2.6996864e-08 -388.85709 0 Loop time of 0.695243 on 1 procs for 831 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 = -388.845608614 -388.857085653 -388.857085653 Force two-norm initial, final = 1.24451 4.7448e-11 Force max component initial, final = 1.0743 3.21345e-11 Final line search alpha, max atom move = 1 3.21345e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54774 | 0.54774 | 0.54774 | 0.0 | 78.78 Neigh | 0.052568 | 0.052568 | 0.052568 | 0.0 | 7.56 Comm | 0.024217 | 0.024217 | 0.024217 | 0.0 | 3.48 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.12 Other | | 0.0697 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616013 -388.75708 -388.75708 444.41748 296.37357 203.03357 833.84531 -388.75708 0 1616100 -388.76778 -388.76778 -37.978061 -60.834702 -64.450008 11.350527 -388.76778 0 1616200 -388.76787 -388.76787 -0.8765051 -1.7092397 0.57600554 -1.4962812 -388.76787 0 1616300 -388.76788 -388.76788 -0.20351902 0.8743629 -0.67020581 -0.81471415 -388.76788 0 1616400 -388.76788 -388.76788 0.2763987 0.068558769 0.40985443 0.35078289 -388.76788 0 1616500 -388.76788 -388.76788 -0.0031451631 -0.0038433759 -0.0065754708 0.00098335753 -388.76788 0 1616600 -388.76788 -388.76788 -2.8851338e-05 -2.2589621e-05 0.00011585589 -0.00017982028 -388.76788 0 1616655 -388.76788 -388.76788 7.8756182e-06 1.4961712e-05 -1.820513e-06 1.0485656e-05 -388.76788 0 Loop time of 0.551347 on 1 procs for 642 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757081087 -388.767878842 -388.767878842 Force two-norm initial, final = 1.12569 2.91774e-08 Force max component initial, final = 0.993197 1.78368e-08 Final line search alpha, max atom move = 1 1.78368e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42599 | 0.42599 | 0.42599 | 0.0 | 77.26 Neigh | 0.051743 | 0.051743 | 0.051743 | 0.0 | 9.38 Comm | 0.019312 | 0.019312 | 0.019312 | 0.0 | 3.50 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.13 Other | | 0.05348 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 133 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616655 -388.68541 -388.68541 377.52684 320.79834 109.79989 701.98229 -388.68541 0 1616700 -388.69436 -388.69436 -45.258986 3.1709157 -43.300536 -95.647338 -388.69436 0 1616800 -388.69572 -388.69572 -8.4754519 -15.882197 3.9150992 -13.459258 -388.69572 0 1616900 -388.69575 -388.69575 3.0163357 2.9667488 3.4186789 2.6635795 -388.69575 0 1617000 -388.69576 -388.69576 0.40482078 0.44542 0.38504268 0.38399965 -388.69576 0 1617100 -388.69576 -388.69576 0.90143759 0.50955389 0.89990023 1.2948586 -388.69576 0 1617200 -388.69576 -388.69576 0.33356362 0.35747731 0.45256293 0.19065061 -388.69576 0 1617300 -388.69576 -388.69576 0.31163874 0.1837213 0.33758598 0.41360894 -388.69576 0 1617400 -388.69576 -388.69576 -0.10561705 -0.041306936 -0.11042798 -0.16511623 -388.69576 0 1617500 -388.69576 -388.69576 0.11068918 0.11068957 0.25283616 -0.031458184 -388.69576 0 1617600 -388.69576 -388.69576 0.00022946998 -0.003966646 0.0043297699 0.00032528604 -388.69576 0 1617700 -388.69576 -388.69576 0.00020276786 -0.0012157578 -0.0040857665 0.0059098279 -388.69576 0 1617800 -388.69576 -388.69576 -0.0003057668 -0.0003052772 -0.0003354431 -0.00027658011 -388.69576 0 1617877 -388.69576 -388.69576 -6.3629697e-09 1.7096157e-07 1.2206276e-07 -3.1211324e-07 -388.69576 0 Loop time of 0.967132 on 1 procs for 1222 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.68541248 -388.695762472 -388.695762472 Force two-norm initial, final = 0.96621 4.51055e-10 Force max component initial, final = 0.836855 3.72029e-10 Final line search alpha, max atom move = 1 3.72029e-10 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78646 | 0.78646 | 0.78646 | 0.0 | 81.32 Neigh | 0.047867 | 0.047867 | 0.047867 | 0.0 | 4.95 Comm | 0.032382 | 0.032382 | 0.032382 | 0.0 | 3.35 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.13 Other | | 0.09892 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 127 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617877 -388.63585 -388.63585 308.02373 313.28695 98.583633 512.20059 -388.63585 0 1617900 -388.64304 -388.64304 -314.95844 -371.44254 -182.38346 -391.04932 -388.64304 0 1618000 -388.64661 -388.64661 17.149989 35.963178 61.690366 -46.203577 -388.64661 0 1618100 -388.64672 -388.64672 -0.28067081 -0.14036018 -0.49664028 -0.20501197 -388.64672 0 1618200 -388.64672 -388.64672 0.58153001 0.5138462 0.74300691 0.48773692 -388.64672 0 1618300 -388.64672 -388.64672 0.20512606 0.40596573 -0.099607268 0.30901973 -388.64672 0 1618400 -388.64672 -388.64672 0.14383204 0.1674366 0.18863425 0.075425262 -388.64672 0 1618500 -388.64672 -388.64672 0.012818727 0.029066829 0.0088208115 0.00056854121 -388.64672 0 1618600 -388.64672 -388.64672 1.2006615e-05 0.00043321514 0.00032202494 -0.00071922024 -388.64672 0 1618696 -388.64672 -388.64672 2.5318879e-06 0.00024118002 -0.00014282588 -9.0758477e-05 -388.64672 0 Loop time of 0.630866 on 1 procs for 819 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 = -388.635847231 -388.646721911 -388.646721911 Force two-norm initial, final = 0.756132 3.56161e-07 Force max component initial, final = 0.611232 2.88147e-07 Final line search alpha, max atom move = 1 2.88147e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50513 | 0.50513 | 0.50513 | 0.0 | 80.07 Neigh | 0.041188 | 0.041188 | 0.041188 | 0.0 | 6.53 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 3.42 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.12 Other | | 0.06205 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618696 -388.60845 -388.60845 269.68425 306.8474 69.688285 432.51706 -388.60845 0 1618700 -388.60956 -388.60956 -128.19818 -26.27341 -738.91469 380.59355 -388.60956 0 1618800 -388.6155 -388.6155 2.8343013 -5.5645532 4.3138516 9.7536054 -388.6155 0 1618900 -388.61571 -388.61571 -2.4195899 0.68006199 -4.9027307 -3.0361011 -388.61571 0 1619000 -388.61573 -388.61573 0.20574894 -0.73584618 0.054484395 1.2986086 -388.61573 0 1619100 -388.61573 -388.61573 -0.54497203 -0.36637036 -0.88773073 -0.38081501 -388.61573 0 1619200 -388.61573 -388.61573 -0.28386313 -0.12950271 -0.3260111 -0.39607559 -388.61573 0 1619300 -388.61573 -388.61573 -0.088061152 -0.061633266 -0.14373797 -0.058812221 -388.61573 0 1619400 -388.61573 -388.61573 0.056044392 0.010759484 0.05849741 0.098876283 -388.61573 0 1619500 -388.61573 -388.61573 -0.0001488675 -0.00039429775 -0.00031324846 0.0002609437 -388.61573 0 1619526 -388.61573 -388.61573 -8.4860745e-05 -7.7719636e-05 -9.067996e-05 -8.6182639e-05 -388.61573 0 Loop time of 0.668768 on 1 procs for 830 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608445722 -388.615731377 -388.615731377 Force two-norm initial, final = 0.660898 2.14417e-07 Force max component initial, final = 0.516737 1.08478e-07 Final line search alpha, max atom move = 1 1.08478e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52433 | 0.52433 | 0.52433 | 0.0 | 78.40 Neigh | 0.054536 | 0.054536 | 0.054536 | 0.0 | 8.15 Comm | 0.02338 | 0.02338 | 0.02338 | 0.0 | 3.50 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.14 Other | | 0.06542 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 153 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619526 -388.59746 -388.59746 341.66012 438.99956 93.097814 492.88298 -388.59746 0 1619600 -388.61318 -388.61318 -8.9830615 9.400413 -62.423101 26.073504 -388.61318 0 1619700 -388.61705 -388.61705 18.343733 -16.074857 46.712663 24.393394 -388.61705 0 1619800 -388.6172 -388.6172 0.21140012 0.58833857 -0.93210776 0.97796954 -388.6172 0 1619900 -388.61721 -388.61721 -0.0024030929 0.61762574 -0.29421206 -0.33062296 -388.61721 0 1620000 -388.61721 -388.61721 0.18619175 -0.036135163 0.24990786 0.34480254 -388.61721 0 1620100 -388.61721 -388.61721 -0.030530523 -0.025509919 -0.040549743 -0.025531907 -388.61721 0 1620200 -388.61721 -388.61721 -0.023038572 -0.029163326 -0.018386953 -0.021565437 -388.61721 0 1620300 -388.61721 -388.61721 6.2384476e-07 3.0765776e-05 1.1620095e-05 -4.0514337e-05 -388.61721 0 1620400 -388.61721 -388.61721 4.7126513e-07 -4.6729025e-07 8.2583195e-07 1.0552537e-06 -388.61721 0 1620500 -388.61721 -388.61721 1.3365116e-09 7.8693182e-09 -9.2122145e-10 -2.938562e-09 -388.61721 0 1620600 -388.61721 -388.61721 3.7576436e-08 2.128224e-08 4.4527849e-08 4.6919219e-08 -388.61721 0 1620636 -388.61721 -388.61721 7.7403517e-09 8.6967834e-09 4.5706e-09 9.9536718e-09 -388.61721 0 Loop time of 0.882536 on 1 procs for 1110 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597457076 -388.617212586 -388.617212586 Force two-norm initial, final = 0.812206 2.0479e-11 Force max component initial, final = 0.589459 1.19008e-11 Final line search alpha, max atom move = 1 1.19008e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70874 | 0.70874 | 0.70874 | 0.0 | 80.31 Neigh | 0.052191 | 0.052191 | 0.052191 | 0.0 | 5.91 Comm | 0.030941 | 0.030941 | 0.030941 | 0.0 | 3.51 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.03 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.14 Other | | 0.08922 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620636 -388.62754 -388.62754 192.34507 180.07835 137.22999 259.72688 -388.62754 0 1620700 -388.62909 -388.62909 -2.8492809 6.8066775 -7.2558002 -8.09872 -388.62909 0 1620800 -388.62921 -388.62921 -1.6252071 -1.0346108 -2.0782037 -1.7628067 -388.62921 0 1620900 -388.62922 -388.62922 -0.0099972213 -0.13748239 0.046435256 0.061055467 -388.62922 0 1621000 -388.62922 -388.62922 -0.040627532 -0.055535114 -0.01531129 -0.051036191 -388.62922 0 1621100 -388.62922 -388.62922 0.0089625474 0.0080736851 0.012218776 0.0065951806 -388.62922 0 1621200 -388.62922 -388.62922 0.0010958938 0.0011648835 0.0010337524 0.0010890455 -388.62922 0 1621300 -388.62922 -388.62922 1.0583007e-06 -3.0717962e-06 -1.7299159e-05 2.3545857e-05 -388.62922 0 1621400 -388.62922 -388.62922 -4.9264015e-08 -2.0640785e-06 1.1926027e-06 7.236837e-07 -388.62922 0 1621405 -388.62922 -388.62922 -4.4145178e-07 -4.6782962e-07 -4.4502037e-07 -4.1150535e-07 -388.62922 0 Loop time of 0.620158 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 = -388.627540726 -388.629216115 -388.629216115 Force two-norm initial, final = 0.419658 9.93083e-10 Force max component initial, final = 0.311441 5.61243e-10 Final line search alpha, max atom move = 1 5.61243e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49502 | 0.49502 | 0.49502 | 0.0 | 79.82 Neigh | 0.039365 | 0.039365 | 0.039365 | 0.0 | 6.35 Comm | 0.021312 | 0.021312 | 0.021312 | 0.0 | 3.44 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.12 Other | | 0.06357 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621405 -388.63596 -388.63596 96.504464 91.969917 73.586876 123.9566 -388.63596 0 1621500 -388.63626 -388.63626 -5.4414107 -15.275815 8.1509481 -9.1993651 -388.63626 0 1621600 -388.63628 -388.63628 0.43386597 1.2362778 -0.037011842 0.10233192 -388.63628 0 1621700 -388.63628 -388.63628 0.24587065 0.10744 0.31211686 0.31805508 -388.63628 0 1621800 -388.63628 -388.63628 0.013392675 -0.0013813471 0.046455304 -0.0048959311 -388.63628 0 1621900 -388.63628 -388.63628 9.7484719e-05 0.0019300799 -0.0011305211 -0.00050710461 -388.63628 0 1622000 -388.63628 -388.63628 1.249765e-06 1.486842e-06 8.6366921e-06 -6.3742391e-06 -388.63628 0 1622100 -388.63628 -388.63628 2.9377234e-07 7.7920304e-07 -6.3909561e-07 7.4120959e-07 -388.63628 0 1622152 -388.63628 -388.63628 8.2629156e-08 8.161822e-08 1.0421207e-07 6.2057181e-08 -388.63628 0 Loop time of 0.566161 on 1 procs for 747 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63595821 -388.636276004 -388.636276004 Force two-norm initial, final = 0.207996 1.77923e-10 Force max component initial, final = 0.148722 1.25059e-10 Final line search alpha, max atom move = 1 1.25059e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46978 | 0.46978 | 0.46978 | 0.0 | 82.98 Neigh | 0.017472 | 0.017472 | 0.017472 | 0.0 | 3.09 Comm | 0.018841 | 0.018841 | 0.018841 | 0.0 | 3.33 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.13 Other | | 0.05917 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622152 -388.63368 -388.63368 -19.401339 -24.117509 -5.2173724 -28.869136 -388.63368 0 1622200 -388.6337 -388.6337 1.1294769 1.2171991 1.5240645 0.64716715 -388.6337 0 1622300 -388.6337 -388.6337 0.10588113 0.20470869 0.52338209 -0.41044741 -388.6337 0 1622400 -388.6337 -388.6337 -0.0030709576 -0.00281622 -0.0041413778 -0.0022552749 -388.6337 0 1622500 -388.6337 -388.6337 -1.1264683e-05 -3.3346744e-05 1.7676717e-05 -1.8124023e-05 -388.6337 0 1622600 -388.6337 -388.6337 7.1726284e-08 -1.2652226e-06 1.2487037e-06 2.316977e-07 -388.6337 0 1622700 -388.6337 -388.6337 -5.9585446e-09 -8.414671e-09 -6.9720216e-09 -2.4889413e-09 -388.6337 0 1622706 -388.6337 -388.6337 -8.5302228e-10 -2.1298597e-09 9.4231867e-09 -9.8523939e-09 -388.6337 0 Loop time of 0.408605 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 = -388.63368118 -388.633698888 -388.633698888 Force two-norm initial, final = 0.0462521 1.80561e-11 Force max component initial, final = 0.0346451 1.18235e-11 Final line search alpha, max atom move = 1 1.18235e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34637 | 0.34637 | 0.34637 | 0.0 | 84.77 Neigh | 0.0037134 | 0.0037134 | 0.0037134 | 0.0 | 0.91 Comm | 0.013375 | 0.013375 | 0.013375 | 0.0 | 3.27 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.14 Other | | 0.04441 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1622706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622706 -388.62248 -388.62248 -153.75341 -143.69058 -123.16087 -194.40877 -388.62248 0 1622800 -388.62342 -388.62342 -4.1934292 -14.02029 1.8295304 -0.3895285 -388.62342 0 1622900 -388.62343 -388.62343 -1.0352476 -1.4583293 -1.674113 0.026699399 -388.62343 0 1623000 -388.62343 -388.62343 -1.9276202 -0.77807067 -2.0898179 -2.9149719 -388.62343 0 1623100 -388.62343 -388.62343 -0.19064261 0.065240936 -0.48021854 -0.15695021 -388.62343 0 1623200 -388.62344 -388.62344 0.13064865 0.20577179 0.16012573 0.026048417 -388.62344 0 1623300 -388.62344 -388.62344 0.091063959 0.086731601 0.10157206 0.084888219 -388.62344 0 1623400 -388.62344 -388.62344 0.096090138 0.080204186 0.17568042 0.032385805 -388.62344 0 1623452 -388.62344 -388.62344 0.001732673 -0.0087655383 0.0022394578 0.0117241 -388.62344 0 Loop time of 0.578197 on 1 procs for 746 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 = -388.622484371 -388.623435528 -388.623435528 Force two-norm initial, final = 0.329932 2.08535e-05 Force max component initial, final = 0.233293 1.40668e-05 Final line search alpha, max atom move = 1 1.40668e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47686 | 0.47686 | 0.47686 | 0.0 | 82.47 Neigh | 0.020468 | 0.020468 | 0.020468 | 0.0 | 3.54 Comm | 0.019114 | 0.019114 | 0.019114 | 0.0 | 3.31 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.14 Other | | 0.06081 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623452 -388.60826 -388.60826 -213.39718 -209.40403 -136.2792 -294.5083 -388.60826 0 1623500 -388.61152 -388.61152 -20.955062 -20.998381 12.448808 -54.315613 -388.61152 0 1623600 -388.61445 -388.61445 6.9723093 11.877314 6.1682209 2.8713931 -388.61445 0 1623700 -388.6147 -388.6147 3.4371241 4.4273511 7.1515587 -1.2675376 -388.6147 0 1623800 -388.61472 -388.61472 -0.51468517 0.17208354 -1.2767383 -0.4394008 -388.61472 0 1623900 -388.61472 -388.61472 0.056147165 0.07923602 -0.017648553 0.10685403 -388.61472 0 1624000 -388.61472 -388.61472 0.12741546 -0.20037414 0.48290418 0.099716343 -388.61472 0 1624100 -388.61472 -388.61472 0.060054096 0.019384942 0.049841635 0.11093571 -388.61472 0 1624168 -388.61472 -388.61472 -0.0040271003 -0.0046251457 -0.0052010169 -0.0022551383 -388.61472 0 Loop time of 0.604147 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608258404 -388.614721533 -388.614721533 Force two-norm initial, final = 0.470557 1.80157e-05 Force max component initial, final = 0.353254 6.22768e-06 Final line search alpha, max atom move = 1 6.22768e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44627 | 0.44627 | 0.44627 | 0.0 | 73.87 Neigh | 0.0784 | 0.0784 | 0.0784 | 0.0 | 12.98 Comm | 0.022618 | 0.022618 | 0.022618 | 0.0 | 3.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.12 Other | | 0.05603 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 210 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624168 -388.61741 -388.61741 -382.96169 -469.97354 -114.20487 -564.70666 -388.61741 0 1624200 -388.6254 -388.6254 -9.8242962 -11.521076 19.069019 -37.020832 -388.6254 0 1624300 -388.62801 -388.62801 14.443237 24.279181 12.171918 6.8786134 -388.62801 0 1624400 -388.62899 -388.62899 -3.0193126 -3.0103587 -0.59685581 -5.4507234 -388.62899 0 1624500 -388.629 -388.629 0.91291084 -0.12572747 2.0906518 0.77380814 -388.629 0 1624600 -388.629 -388.629 0.66460971 0.60964227 0.63715535 0.7470315 -388.629 0 1624700 -388.629 -388.629 0.23269922 0.29656996 0.25932656 0.14220112 -388.629 0 1624800 -388.629 -388.629 0.28424008 0.31356325 0.32214089 0.21701611 -388.629 0 1624900 -388.629 -388.629 -0.017137008 -0.004534028 -0.030339741 -0.016537254 -388.629 0 1624943 -388.629 -388.629 0.022425833 0.0099244994 0.030586357 0.026766644 -388.629 0 Loop time of 0.642369 on 1 procs for 775 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617410607 -388.628998493 -388.628998493 Force two-norm initial, final = 0.904103 7.08459e-05 Force max component initial, final = 0.676244 3.65536e-05 Final line search alpha, max atom move = 1 3.65536e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48771 | 0.48771 | 0.48771 | 0.0 | 75.92 Neigh | 0.068256 | 0.068256 | 0.068256 | 0.0 | 10.63 Comm | 0.023471 | 0.023471 | 0.023471 | 0.0 | 3.65 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.12 Other | | 0.06199 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 174 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624943 -388.65799 -388.65799 -340.78185 -313.98223 -87.490388 -620.87294 -388.65799 0 1625000 -388.66742 -388.66742 2.8764816 -42.059131 38.281322 12.407253 -388.66742 0 1625100 -388.66834 -388.66834 -9.1775059 -9.2278516 -13.812318 -4.4923477 -388.66834 0 1625200 -388.66842 -388.66842 -1.5019719 -0.6302871 -1.3721784 -2.5034503 -388.66842 0 1625300 -388.66843 -388.66843 -0.049025715 -0.1453047 -0.0061299808 0.0043575361 -388.66843 0 1625400 -388.66843 -388.66843 -0.014732424 0.046049938 0.0043777354 -0.094624944 -388.66843 0 1625500 -388.66843 -388.66843 -0.0013605468 0.0028401532 -0.0038710783 -0.0030507155 -388.66843 0 1625579 -388.66843 -388.66843 -0.0017868489 -0.0018278637 -0.0018467889 -0.0016858941 -388.66843 0 Loop time of 0.507351 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65799159 -388.668428864 -388.668428864 Force two-norm initial, final = 0.857781 3.70445e-06 Force max component initial, final = 0.742249 2.20477e-06 Final line search alpha, max atom move = 1 2.20477e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39823 | 0.39823 | 0.39823 | 0.0 | 78.49 Neigh | 0.040647 | 0.040647 | 0.040647 | 0.0 | 8.01 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 3.50 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.12 Other | | 0.04999 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14243 ave 14243 max 14243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14243 Ave neighs/atom = 122.784 Neighbor list builds = 121 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625579 -388.71889 -388.71889 -350.22801 -316.37532 -107.71424 -626.59446 -388.71889 0 1625600 -388.72721 -388.72721 -20.381102 -31.562748 -37.750523 8.1699644 -388.72721 0 1625700 -388.73059 -388.73059 27.195391 12.890773 23.590444 45.104956 -388.73059 0 1625800 -388.73075 -388.73075 -1.4931048 -2.1707411 -0.52365059 -1.7849226 -388.73075 0 1625900 -388.73076 -388.73076 0.13343063 0.15177494 0.12095985 0.12755711 -388.73076 0 1626000 -388.73076 -388.73076 0.063306666 0.11079644 0.040168309 0.038955251 -388.73076 0 1626100 -388.73076 -388.73076 0.025645273 0.02792208 0.026395921 0.02261782 -388.73076 0 1626200 -388.73076 -388.73076 0.0069902296 0.0278962 0.0054450289 -0.01237054 -388.73076 0 1626207 -388.73076 -388.73076 -0.010284724 0.0065750993 -0.034530185 -0.0028990867 -388.73076 0 Loop time of 0.525299 on 1 procs for 628 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 = -388.71889498 -388.730757249 -388.730757249 Force two-norm initial, final = 0.87493 5.88158e-05 Force max component initial, final = 0.748236 4.11758e-05 Final line search alpha, max atom move = 1 4.11758e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40206 | 0.40206 | 0.40206 | 0.0 | 76.54 Neigh | 0.052428 | 0.052428 | 0.052428 | 0.0 | 9.98 Comm | 0.018705 | 0.018705 | 0.018705 | 0.0 | 3.56 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.12 Other | | 0.05132 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626207 -388.80373 -388.80373 -290.76687 -281.96436 -115.61962 -474.71661 -388.80373 0 1626300 -388.81221 -388.81221 7.5916687 10.117575 17.967224 -5.3097926 -388.81221 0 1626400 -388.81234 -388.81234 -3.1195321 5.2801719 -12.502109 -2.136659 -388.81234 0 1626500 -388.81235 -388.81235 0.20914729 0.013190609 0.54644348 0.067807781 -388.81235 0 1626600 -388.81235 -388.81235 0.0092700005 -0.023265332 -0.032925223 0.084000557 -388.81235 0 1626700 -388.81235 -388.81235 -0.0088239923 -0.0079061426 -0.009109735 -0.0094560993 -388.81235 0 1626800 -388.81235 -388.81235 -5.2678868e-05 -6.403053e-05 -0.00027855654 0.00018455047 -388.81235 0 1626900 -388.81235 -388.81235 4.901982e-07 -3.7926098e-06 2.1827302e-06 3.0804742e-06 -388.81235 0 1627000 -388.81235 -388.81235 -6.3846901e-08 -5.4308072e-08 -6.9647386e-08 -6.7585247e-08 -388.81235 0 1627100 -388.81235 -388.81235 4.9213416e-09 1.086694e-08 -2.6853008e-09 6.5823862e-09 -388.81235 0 1627200 -388.81235 -388.81235 -2.5023384e-09 -4.6515176e-09 -1.607538e-09 -1.2479595e-09 -388.81235 0 1627212 -388.81235 -388.81235 -1.5049848e-09 -1.5993632e-09 -1.5621925e-09 -1.3533987e-09 -388.81235 0 Loop time of 0.736356 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.803729886 -388.812348905 -388.812348905 Force two-norm initial, final = 0.70908 3.69104e-12 Force max component initial, final = 0.566209 1.9061e-12 Final line search alpha, max atom move = 1 1.9061e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60259 | 0.60259 | 0.60259 | 0.0 | 81.83 Neigh | 0.034057 | 0.034057 | 0.034057 | 0.0 | 4.63 Comm | 0.024609 | 0.024609 | 0.024609 | 0.0 | 3.34 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.13 Other | | 0.07395 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627212 -388.89865 -388.89865 -375.53043 -299.77676 -231.01213 -595.80241 -388.89865 0 1627300 -388.90951 -388.90951 -44.616788 -63.550001 -52.549228 -17.751135 -388.90951 0 1627400 -388.91034 -388.91034 1.0770039 1.0151836 1.2365642 0.97926397 -388.91034 0 1627500 -388.91034 -388.91034 -1.1197732 -0.86305965 -0.89296841 -1.6032916 -388.91034 0 1627600 -388.91034 -388.91034 -0.35624985 0.73156905 -4.2772141 2.4768955 -388.91034 0 1627700 -388.91034 -388.91034 0.22531262 0.21263183 0.24736881 0.21593722 -388.91034 0 1627800 -388.91034 -388.91034 0.14731939 0.20398548 0.12526445 0.11270826 -388.91034 0 1627900 -388.91034 -388.91034 0.20905535 0.29604433 0.1724906 0.15863112 -388.91034 0 1628000 -388.91034 -388.91034 0.033700143 -0.039276626 0.082061619 0.058315435 -388.91034 0 1628100 -388.91034 -388.91034 0.068259145 0.052193426 0.086917788 0.065666219 -388.91034 0 1628200 -388.91034 -388.91034 0.0046799155 0.033959853 -0.007395337 -0.01252477 -388.91034 0 1628300 -388.91034 -388.91034 0.0022362622 0.0023481956 0.0023868196 0.0019737714 -388.91034 0 1628400 -388.91034 -388.91034 0.0003551729 0.00023038209 0.00043218444 0.00040295216 -388.91034 0 1628500 -388.91034 -388.91034 2.8929743e-05 2.5744023e-05 3.2706984e-05 2.8338224e-05 -388.91034 0 1628511 -388.91034 -388.91034 -5.2438577e-07 -8.0871706e-07 -3.9228674e-07 -3.721535e-07 -388.91034 0 Loop time of 0.936893 on 1 procs for 1299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.898653217 -388.910342722 -388.910342722 Force two-norm initial, final = 0.882788 1.74387e-09 Force max component initial, final = 0.710044 9.62631e-10 Final line search alpha, max atom move = 1 9.62631e-10 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76017 | 0.76017 | 0.76017 | 0.0 | 81.14 Neigh | 0.051495 | 0.051495 | 0.051495 | 0.0 | 5.50 Comm | 0.031905 | 0.031905 | 0.031905 | 0.0 | 3.41 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.03 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.13 Other | | 0.09188 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 143 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628511 -389.01999 -389.01999 -479.98222 -327.12752 -191.04735 -921.77179 -389.01999 0 1628600 -389.03422 -389.03422 -12.338791 -38.945835 3.5891252 -1.6596637 -389.03422 0 1628700 -389.03435 -389.03435 1.972986 2.4064827 3.5563815 -0.043906059 -389.03435 0 1628800 -389.03435 -389.03435 1.2517243 -0.10572039 1.2470045 2.6138887 -389.03435 0 1628900 -389.03436 -389.03436 0.24577548 0.32045772 0.22958804 0.18728068 -389.03436 0 1629000 -389.03436 -389.03436 0.032460927 0.12594244 0.091830012 -0.12038967 -389.03436 0 1629100 -389.03436 -389.03436 0.092879457 0.011267011 0.06844821 0.19892315 -389.03436 0 1629200 -389.03436 -389.03436 0.037145839 0.15775858 0.0013341226 -0.047655186 -389.03436 0 1629245 -389.03436 -389.03436 -0.00069554393 0.0078502304 -0.0015721998 -0.0083646624 -389.03436 0 Loop time of 0.513446 on 1 procs for 734 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019991027 -389.034356885 -389.034356885 Force two-norm initial, final = 1.22844 2.33287e-05 Force max component initial, final = 1.09724 9.95828e-06 Final line search alpha, max atom move = 1 9.95828e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41599 | 0.41599 | 0.41599 | 0.0 | 81.02 Neigh | 0.029423 | 0.029423 | 0.029423 | 0.0 | 5.73 Comm | 0.017457 | 0.017457 | 0.017457 | 0.0 | 3.40 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.13 Other | | 0.04978 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629245 -389.1566 -389.1566 -336.02304 -131.73804 -91.520895 -784.81018 -389.1566 0 1629300 -389.16576 -389.16576 8.7731372 21.312389 -3.7042002 8.7112227 -389.16576 0 1629400 -389.16605 -389.16605 0.41854041 2.8233009 1.4806093 -3.048289 -389.16605 0 1629500 -389.16606 -389.16606 -0.25095772 -0.53149557 -0.21154387 -0.0098337293 -389.16606 0 1629600 -389.16606 -389.16606 -0.18607272 -0.11537221 -0.23700914 -0.20583681 -389.16606 0 1629700 -389.16606 -389.16606 0.050113731 0.12571502 0.056939133 -0.03231296 -389.16606 0 1629800 -389.16606 -389.16606 0.012679868 0.014160889 0.011928058 0.011950656 -389.16606 0 1629900 -389.16606 -389.16606 0.0027739982 0.0038666018 0.00462349 -0.00016809708 -389.16606 0 1630000 -389.16606 -389.16606 0.00066405461 0.0033575752 0.0011509093 -0.0025163206 -389.16606 0 1630100 -389.16606 -389.16606 6.318958e-06 8.6745288e-06 3.2130994e-05 -2.1848649e-05 -389.16606 0 1630200 -389.16606 -389.16606 -8.493223e-07 -4.1321632e-06 5.5593429e-06 -3.9751466e-06 -389.16606 0 1630300 -389.16606 -389.16606 -1.8830544e-08 3.0471941e-08 -1.5050148e-07 6.353791e-08 -389.16606 0 1630400 -389.16606 -389.16606 -2.3221074e-09 -2.3507536e-09 -2.4392644e-09 -2.176304e-09 -389.16606 0 1630445 -389.16606 -389.16606 9.4359036e-10 6.0654939e-10 7.3835362e-10 1.4858681e-09 -389.16606 0 Loop time of 0.828372 on 1 procs for 1200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156604374 -389.166061255 -389.166061255 Force two-norm initial, final = 1.0004 2.46541e-12 Force max component initial, final = 0.933258 1.76731e-12 Final line search alpha, max atom move = 1 1.76731e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69514 | 0.69514 | 0.69514 | 0.0 | 83.92 Neigh | 0.021621 | 0.021621 | 0.021621 | 0.0 | 2.61 Comm | 0.027262 | 0.027262 | 0.027262 | 0.0 | 3.29 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.13 Other | | 0.08305 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630445 -389.28393 -389.28393 -263.17171 -73.498753 -59.135115 -656.88127 -389.28393 0 1630500 -389.29116 -389.29116 8.5672619 5.5268426 6.4305598 13.744383 -389.29116 0 1630600 -389.29134 -389.29134 -2.1522625 -0.70441831 -1.496937 -4.2554323 -389.29134 0 1630700 -389.29134 -389.29134 -0.53257179 2.5993429 -3.543551 -0.65350728 -389.29134 0 1630800 -389.29135 -389.29135 0.084038741 -0.046275202 0.011175652 0.28721577 -389.29135 0 1630900 -389.29135 -389.29135 -0.0085968835 0.02719839 -0.073881653 0.020892612 -389.29135 0 1631000 -389.29135 -389.29135 0.00077493397 -0.001688191 0.00066605211 0.0033469408 -389.29135 0 1631100 -389.29135 -389.29135 8.2551214e-05 9.7942825e-05 6.0571181e-05 8.9139638e-05 -389.29135 0 1631185 -389.29135 -389.29135 -1.3519452e-08 -4.31451e-08 -4.6746104e-08 4.9332847e-08 -389.29135 0 Loop time of 0.534359 on 1 procs for 740 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283930799 -389.291346287 -389.291346287 Force two-norm initial, final = 0.838605 6.40357e-10 Force max component initial, final = 0.780667 1.61825e-10 Final line search alpha, max atom move = 1 1.61825e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44487 | 0.44487 | 0.44487 | 0.0 | 83.25 Neigh | 0.017313 | 0.017313 | 0.017313 | 0.0 | 3.24 Comm | 0.017469 | 0.017469 | 0.017469 | 0.0 | 3.27 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.12 Other | | 0.0539 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631185 -389.3996 -389.3996 -231.04829 -79.307291 -66.150037 -547.68755 -389.3996 0 1631200 -389.4043 -389.4043 44.374663 15.230982 7.332808 110.5602 -389.4043 0 1631300 -389.4051 -389.4051 5.4245627 -6.6326672 -10.23608 33.142435 -389.4051 0 1631400 -389.40517 -389.40517 -0.014715922 0.24118525 0.50685938 -0.7921924 -389.40517 0 1631500 -389.40517 -389.40517 0.058251247 0.05495159 0.062816406 0.056985745 -389.40517 0 1631600 -389.40517 -389.40517 0.017659192 0.014107493 0.019223958 0.019646125 -389.40517 0 1631700 -389.40517 -389.40517 0.00038263455 0.00092091519 -0.00019072111 0.00041770956 -389.40517 0 1631716 -389.40517 -389.40517 0.00031040359 0.00027710873 0.00034774496 0.00030635708 -389.40517 0 Loop time of 0.377147 on 1 procs for 531 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399602526 -389.405171126 -389.405171126 Force two-norm initial, final = 0.709012 6.9316e-07 Force max component initial, final = 0.650589 4.12925e-07 Final line search alpha, max atom move = 1 4.12925e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29552 | 0.29552 | 0.29552 | 0.0 | 78.36 Neigh | 0.033437 | 0.033437 | 0.033437 | 0.0 | 8.87 Comm | 0.013141 | 0.013141 | 0.013141 | 0.0 | 3.48 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.12 Other | | 0.03448 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631716 -389.49471 -389.49471 -92.280267 59.935371 -4.4671724 -332.309 -389.49471 0 1631800 -389.4974 -389.4974 2.6631664 3.421281 1.9143743 2.6538439 -389.4974 0 1631900 -389.49743 -389.49743 -0.13244021 -0.25437438 0.35845605 -0.50140232 -389.49743 0 1632000 -389.49743 -389.49743 0.0003814218 0.0011782852 0.0016602342 -0.001694254 -389.49743 0 1632027 -389.49743 -389.49743 -0.00023099937 -0.00015686222 -0.00062036095 8.4225053e-05 -389.49743 0 Loop time of 0.263553 on 1 procs for 311 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494709969 -389.497426698 -389.497426698 Force two-norm initial, final = 0.440647 5.88878e-06 Force max component initial, final = 0.394591 1.32984e-06 Final line search alpha, max atom move = 1 1.32984e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20303 | 0.20303 | 0.20303 | 0.0 | 77.04 Neigh | 0.025172 | 0.025172 | 0.025172 | 0.0 | 9.55 Comm | 0.0093162 | 0.0093162 | 0.0093162 | 0.0 | 3.53 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.12 Other | | 0.02566 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 63 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632027 -389.55848 -389.55848 -49.515964 92.389637 44.385681 -285.32321 -389.55848 0 1632100 -389.55968 -389.55968 1.6198008 0.92992851 -0.051653472 3.9811273 -389.55968 0 1632200 -389.55969 -389.55969 0.32289176 0.0057914911 1.1314827 -0.16859888 -389.55969 0 1632300 -389.55969 -389.55969 -0.090019186 -0.073459472 0.029754304 -0.22635239 -389.55969 0 1632400 -389.55969 -389.55969 -0.25396799 -0.26792506 -0.076760348 -0.41721856 -389.55969 0 1632500 -389.55969 -389.55969 0.0062061607 0.0070219261 0.0052612696 0.0063352864 -389.55969 0 1632600 -389.55969 -389.55969 5.2139221e-05 0.00039990413 -0.00018816072 -5.5325744e-05 -389.55969 0 1632700 -389.55969 -389.55969 3.5878522e-06 9.4855303e-06 1.8209828e-06 -5.4295639e-07 -389.55969 0 1632766 -389.55969 -389.55969 -2.7771646e-08 -1.431381e-06 3.0758762e-07 1.0404785e-06 -389.55969 0 Loop time of 0.512243 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.558482317 -389.559694701 -389.559694701 Force two-norm initial, final = 0.376746 2.20149e-09 Force max component initial, final = 0.338737 1.69882e-09 Final line search alpha, max atom move = 1 1.69882e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42697 | 0.42697 | 0.42697 | 0.0 | 83.35 Neigh | 0.017086 | 0.017086 | 0.017086 | 0.0 | 3.34 Comm | 0.01665 | 0.01665 | 0.01665 | 0.0 | 3.25 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.13 Other | | 0.05074 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632766 -389.58785 -389.58785 -11.356299 44.466158 73.282063 -151.81712 -389.58785 0 1632800 -389.58805 -389.58805 -19.70545 -17.971381 -24.39179 -16.75318 -389.58805 0 1632900 -389.58807 -389.58807 0.06436727 0.13892849 -0.62701682 0.68119014 -389.58807 0 1633000 -389.58807 -389.58807 0.066222833 0.11692635 0.053029478 0.028712674 -389.58807 0 1633100 -389.58807 -389.58807 0.0254658 -0.031657658 0.040110328 0.067944731 -389.58807 0 1633183 -389.58807 -389.58807 -0.0020400999 -0.0012516195 0.00047662842 -0.0053453086 -389.58807 0 Loop time of 0.311659 on 1 procs for 417 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587846372 -389.588067467 -389.588067467 Force two-norm initial, final = 0.210135 2.87659e-05 Force max component initial, final = 0.180224 6.34663e-06 Final line search alpha, max atom move = 1 6.34663e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25618 | 0.25618 | 0.25618 | 0.0 | 82.20 Neigh | 0.012316 | 0.012316 | 0.012316 | 0.0 | 3.95 Comm | 0.010425 | 0.010425 | 0.010425 | 0.0 | 3.35 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.13 Other | | 0.03223 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633183 -389.58795 -389.58795 56.416315 12.823725 96.656664 59.768556 -389.58795 0 1633200 -389.58803 -389.58803 6.3133622 1.2225744 5.1144278 12.603084 -389.58803 0 1633300 -389.58804 -389.58804 1.6495918 1.1305642 3.6646953 0.15351583 -389.58804 0 1633400 -389.58804 -389.58804 1.020907 0.81085334 1.9429646 0.30890305 -389.58804 0 1633500 -389.58804 -389.58804 0.43661636 -0.061935635 0.92433595 0.44744876 -389.58804 0 1633600 -389.58804 -389.58804 0.083617504 0.097548589 0.12832413 0.024979789 -389.58804 0 1633700 -389.58804 -389.58804 0.0034989077 0.014750797 -0.010939558 0.0066854847 -389.58804 0 1633800 -389.58804 -389.58804 0.00043947012 -0.00038793584 0.0014798358 0.00022651036 -389.58804 0 1633820 -389.58804 -389.58804 0.00017892715 0.0011721548 0.0012169327 -0.0018523061 -389.58804 0 Loop time of 0.415837 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 = -389.587952975 -389.588037938 -389.588037938 Force two-norm initial, final = 0.139527 2.99656e-06 Force max component initial, final = 0.114738 2.19892e-06 Final line search alpha, max atom move = 1 2.19892e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35729 | 0.35729 | 0.35729 | 0.0 | 85.92 Neigh | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 0.44 Comm | 0.013271 | 0.013271 | 0.013271 | 0.0 | 3.19 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.14 Other | | 0.04272 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633820 -389.5644 -389.5644 99.034514 -11.438905 99.938239 208.60421 -389.5644 0 1633900 -389.56491 -389.56491 -1.0963557 0.32745054 -3.1061601 -0.51035749 -389.56491 0 1634000 -389.56492 -389.56492 -0.74447163 -0.41521793 -0.45161779 -1.3665792 -389.56492 0 1634100 -389.56492 -389.56492 -0.68920931 0.096469446 -1.1623 -1.0017974 -389.56492 0 1634200 -389.56492 -389.56492 0.21902612 0.39112868 0.25224541 0.013704275 -389.56492 0 1634300 -389.56492 -389.56492 -0.0058674333 -0.012744093 0.0048145831 -0.0096727901 -389.56492 0 1634400 -389.56492 -389.56492 -0.0077157688 -0.0042167511 -0.012427419 -0.0065031358 -389.56492 0 1634500 -389.56492 -389.56492 -0.0001756769 -3.0123662e-05 -0.00033031491 -0.00016659213 -389.56492 0 1634600 -389.56492 -389.56492 2.2632486e-08 -1.0672897e-06 5.0464064e-07 6.3054655e-07 -389.56492 0 1634700 -389.56492 -389.56492 -5.2473979e-08 -1.133741e-07 -2.0932957e-08 -2.3114875e-08 -389.56492 0 1634768 -389.56492 -389.56492 3.5966338e-09 -2.228328e-09 7.1212425e-09 5.8969868e-09 -389.56492 0 Loop time of 0.626395 on 1 procs for 948 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 = -389.56440043 -389.564917958 -389.564917958 Force two-norm initial, final = 0.285262 1.92469e-11 Force max component initial, final = 0.247646 8.45459e-12 Final line search alpha, max atom move = 1 8.45459e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53386 | 0.53386 | 0.53386 | 0.0 | 85.23 Neigh | 0.0076833 | 0.0076833 | 0.0076833 | 0.0 | 1.23 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 3.29 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.13 Other | | 0.06324 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634768 -389.52487 -389.52487 54.113827 -80.494524 50.111096 192.72491 -389.52487 0 1634800 -389.52547 -389.52547 5.0274127 5.43146 5.154172 4.4966059 -389.52547 0 1634900 -389.5255 -389.5255 0.51214605 -0.90583854 1.6599697 0.78230701 -389.5255 0 1635000 -389.5255 -389.5255 -0.56824381 -0.74823223 -0.35499048 -0.60150873 -389.5255 0 1635100 -389.5255 -389.5255 -1.0326485 -1.5076534 -0.67050517 -0.91978682 -389.5255 0 1635200 -389.5255 -389.5255 -0.0057323776 -0.003644591 -0.0078346486 -0.0057178931 -389.5255 0 1635300 -389.5255 -389.5255 -0.001372995 -0.00095024298 -0.0020635001 -0.0011052421 -389.5255 0 1635333 -389.5255 -389.5255 0.00033042103 0.00032974694 0.00034334228 0.00031817389 -389.5255 0 Loop time of 0.380612 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.524871679 -389.525500601 -389.525500601 Force two-norm initial, final = 0.269102 8.29649e-07 Force max component initial, final = 0.228821 4.07682e-07 Final line search alpha, max atom move = 1 4.07682e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31768 | 0.31768 | 0.31768 | 0.0 | 83.47 Neigh | 0.012265 | 0.012265 | 0.012265 | 0.0 | 3.22 Comm | 0.012551 | 0.012551 | 0.012551 | 0.0 | 3.30 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.13 Other | | 0.03753 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635333 -389.4772 -389.4772 22.415958 -124.66141 23.109572 168.79971 -389.4772 0 1635400 -389.47779 -389.47779 -6.995108 -3.2111237 -11.90597 -5.8682303 -389.47779 0 1635500 -389.4778 -389.4778 0.85641098 0.96399048 0.75776496 0.84747751 -389.4778 0 1635600 -389.4778 -389.4778 -0.18889236 -0.076034704 -0.39317434 -0.097468028 -389.4778 0 1635700 -389.4778 -389.4778 0.00016447615 0.0069276715 -0.0055104646 -0.00092377851 -389.4778 0 1635800 -389.4778 -389.4778 -8.9699822e-05 -0.00010954956 -9.5841777e-05 -6.3708125e-05 -389.4778 0 1635900 -389.4778 -389.4778 -4.5960203e-08 1.048542e-06 -7.4026308e-07 -4.461595e-07 -389.4778 0 1635954 -389.4778 -389.4778 -6.3948827e-08 -5.6102285e-08 -7.0519029e-08 -6.5225167e-08 -389.4778 0 Loop time of 0.427587 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 = -389.477203934 -389.477799002 -389.477799002 Force two-norm initial, final = 0.265837 1.33441e-10 Force max component initial, final = 0.200434 8.37392e-11 Final line search alpha, max atom move = 1 8.37392e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35945 | 0.35945 | 0.35945 | 0.0 | 84.07 Neigh | 0.01103 | 0.01103 | 0.01103 | 0.0 | 2.58 Comm | 0.013942 | 0.013942 | 0.013942 | 0.0 | 3.26 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.13 Other | | 0.04249 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635954 -389.52504 -389.52504 -39.50259 0.18435074 58.806546 -177.49867 -389.52504 0 1636000 -389.52568 -389.52568 4.4848741 2.8844568 3.2411107 7.3290548 -389.52568 0 1636100 -389.5257 -389.5257 0.13432486 -0.12752347 0.34160911 0.18888893 -389.5257 0 1636200 -389.5257 -389.5257 0.26986943 0.4457163 0.29314492 0.070747065 -389.5257 0 1636300 -389.5257 -389.5257 0.035423917 -0.030176367 0.083252112 0.053196005 -389.5257 0 1636400 -389.5257 -389.5257 0.00080285899 -0.0074984488 0.0088305726 0.0010764532 -389.5257 0 1636500 -389.5257 -389.5257 -0.00057034275 -0.00059522188 -0.00053034082 -0.00058546555 -389.5257 0 1636600 -389.5257 -389.5257 -2.2591327e-05 1.1069624e-05 -5.5276112e-05 -2.3567492e-05 -389.5257 0 1636604 -389.5257 -389.5257 2.2643531e-05 3.7459011e-05 2.9941727e-05 5.2985385e-07 -389.5257 0 Loop time of 0.448668 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 = -389.525043147 -389.525699547 -389.525699547 Force two-norm initial, final = 0.240228 5.71557e-08 Force max component initial, final = 0.210773 4.44788e-08 Final line search alpha, max atom move = 1 4.44788e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37528 | 0.37528 | 0.37528 | 0.0 | 83.64 Neigh | 0.013718 | 0.013718 | 0.013718 | 0.0 | 3.06 Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 3.25 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.13 Other | | 0.04438 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636604 -389.48163 -389.48163 -37.88003 -212.17397 -7.8238012 106.35769 -389.48163 0 1636700 -389.48188 -389.48188 -0.34487593 -0.76796552 0.71169301 -0.97835529 -389.48188 0 1636800 -389.48188 -389.48188 0.10512995 0.15877972 0.050592555 0.10601757 -389.48188 0 1636900 -389.48188 -389.48188 0.065480055 0.060304328 0.21481029 -0.078674454 -389.48188 0 1637000 -389.48188 -389.48188 -0.17381929 -0.16057557 -0.18633642 -0.17454588 -389.48188 0 1637100 -389.48188 -389.48188 -8.976358e-05 0.00075156123 -0.00027605615 -0.00074479582 -389.48188 0 1637124 -389.48188 -389.48188 -5.8406804e-05 -9.3816861e-05 -5.5086671e-05 -2.6316879e-05 -389.48188 0 Loop time of 0.371868 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 = -389.481628211 -389.481884879 -389.481884879 Force two-norm initial, final = 0.287238 3.71848e-07 Force max component initial, final = 0.251932 1.11419e-07 Final line search alpha, max atom move = 1 1.11419e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3092 | 0.3092 | 0.3092 | 0.0 | 83.15 Neigh | 0.013087 | 0.013087 | 0.013087 | 0.0 | 3.52 Comm | 0.011965 | 0.011965 | 0.011965 | 0.0 | 3.22 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.12 Other | | 0.03706 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637124 -389.43942 -389.43942 -25.169899 -186.48992 -12.154307 123.13453 -389.43942 0 1637200 -389.43966 -389.43966 3.8196721 7.2757818 1.1134342 3.0698002 -389.43966 0 1637300 -389.43966 -389.43966 -0.41205117 -0.86380743 -0.079364627 -0.29298146 -389.43966 0 1637400 -389.43966 -389.43966 -0.042141922 0.12053573 -0.084212844 -0.16274865 -389.43966 0 1637500 -389.43966 -389.43966 -0.2979376 -0.25756541 -0.39810352 -0.23814389 -389.43966 0 1637600 -389.43966 -389.43966 -0.0094577251 -0.0098150264 -0.010038173 -0.008519976 -389.43966 0 1637665 -389.43966 -389.43966 0.002980386 0.0056658419 -0.00732701 0.010602326 -389.43966 0 Loop time of 0.386176 on 1 procs for 541 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439422106 -389.439663274 -389.439663274 Force two-norm initial, final = 0.270682 1.81151e-05 Force max component initial, final = 0.221429 1.2586e-05 Final line search alpha, max atom move = 1 1.2586e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31741 | 0.31741 | 0.31741 | 0.0 | 82.19 Neigh | 0.017509 | 0.017509 | 0.017509 | 0.0 | 4.53 Comm | 0.012738 | 0.012738 | 0.012738 | 0.0 | 3.30 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.13 Other | | 0.03795 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637665 -389.40238 -389.40238 40.085125 -45.930983 -1.6807443 167.8671 -389.40238 0 1637700 -389.40267 -389.40267 -12.82426 -25.928007 9.8951541 -22.439927 -389.40267 0 1637800 -389.40269 -389.40269 0.51102523 -0.18255037 1.0608342 0.65479187 -389.40269 0 1637900 -389.40269 -389.40269 -0.0074865961 0.052594416 -0.036441861 -0.038612343 -389.40269 0 1638000 -389.40269 -389.40269 -9.3945413e-05 0.00073711917 -0.0017003404 0.00068138498 -389.40269 0 1638100 -389.40269 -389.40269 -6.425838e-08 -1.8512953e-06 -1.0488691e-06 2.7073893e-06 -389.40269 0 1638200 -389.40269 -389.40269 -9.9304331e-08 -9.1853035e-08 8.8610281e-08 -2.9467024e-07 -389.40269 0 1638300 -389.40269 -389.40269 -3.7961513e-08 4.3420414e-08 -1.0272284e-07 -5.4582108e-08 -389.40269 0 1638345 -389.40269 -389.40269 -5.2764149e-09 -6.0389004e-09 -4.8090942e-09 -4.98125e-09 -389.40269 0 Loop time of 0.48029 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402375618 -389.402688592 -389.402688592 Force two-norm initial, final = 0.214526 1.40582e-11 Force max component initial, final = 0.199314 7.17099e-12 Final line search alpha, max atom move = 1 7.17099e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39826 | 0.39826 | 0.39826 | 0.0 | 82.92 Neigh | 0.018146 | 0.018146 | 0.018146 | 0.0 | 3.78 Comm | 0.015595 | 0.015595 | 0.015595 | 0.0 | 3.25 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.13 Other | | 0.0475 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638345 -389.37519 -389.37519 114.73511 133.89375 11.018023 199.29355 -389.37519 0 1638400 -389.37554 -389.37554 -16.845062 -15.232708 -19.179577 -16.1229 -389.37554 0 1638500 -389.37556 -389.37556 0.48404987 0.50924262 0.91623484 0.026672153 -389.37556 0 1638600 -389.37556 -389.37556 -0.30460773 -0.39365749 -0.49403106 -0.026134637 -389.37556 0 1638700 -389.37556 -389.37556 0.011576583 0.02761519 -0.026742781 0.033857339 -389.37556 0 1638800 -389.37556 -389.37556 -0.041867712 -0.043268521 -0.039817615 -0.042516999 -389.37556 0 1638900 -389.37556 -389.37556 4.3186031e-06 5.3137251e-05 3.5647428e-06 -4.3746184e-05 -389.37556 0 1638986 -389.37556 -389.37556 -1.3800351e-07 2.4096783e-08 1.2996314e-07 -5.6807045e-07 -389.37556 0 Loop time of 0.444199 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375188297 -389.375560762 -389.375560762 Force two-norm initial, final = 0.291388 2.82645e-09 Force max component initial, final = 0.236644 1.05442e-09 Final line search alpha, max atom move = 1 1.05442e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36699 | 0.36699 | 0.36699 | 0.0 | 82.62 Neigh | 0.018902 | 0.018902 | 0.018902 | 0.0 | 4.26 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 3.28 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.12 Other | | 0.0431 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638986 -389.35767 -389.35767 81.594304 100.06208 -5.0911252 149.81195 -389.35767 0 1639000 -389.35779 -389.35779 -2.8538947 -1.2855434 -6.0598355 -1.2163054 -389.35779 0 1639100 -389.35784 -389.35784 0.98758343 0.50235027 0.70186457 1.7585354 -389.35784 0 1639200 -389.35784 -389.35784 -0.0052043692 -0.062050554 -0.012518156 0.058955602 -389.35784 0 1639300 -389.35784 -389.35784 0.0010405899 0.0037795063 -0.0016083053 0.00095056873 -389.35784 0 1639400 -389.35784 -389.35784 -3.4471204e-07 -7.8607878e-08 -4.5312159e-08 -9.1021609e-07 -389.35784 0 1639500 -389.35784 -389.35784 1.0495595e-09 -1.0291265e-07 1.9770837e-07 -9.1647041e-08 -389.35784 0 1639578 -389.35784 -389.35784 -2.0521867e-08 -3.4334173e-08 -2.7343482e-08 1.1205272e-10 -389.35784 0 Loop time of 0.435223 on 1 procs for 592 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357671009 -389.357838158 -389.357838158 Force two-norm initial, final = 0.216791 5.4565e-11 Force max component initial, final = 0.177916 4.07752e-11 Final line search alpha, max atom move = 1 4.07752e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36402 | 0.36402 | 0.36402 | 0.0 | 83.64 Neigh | 0.01138 | 0.01138 | 0.01138 | 0.0 | 2.61 Comm | 0.014122 | 0.014122 | 0.014122 | 0.0 | 3.24 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.13 Other | | 0.04505 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639578 -389.34558 -389.34558 29.371739 -2.1457966 -14.741148 105.00216 -389.34558 0 1639600 -389.34563 -389.34563 -3.7431325 3.4223216 -10.327604 -4.3241151 -389.34563 0 1639700 -389.34564 -389.34564 -0.88184365 -0.92191666 -0.7410346 -0.9825797 -389.34564 0 1639800 -389.34564 -389.34564 -0.00031334706 -0.087943997 0.14788423 -0.060880273 -389.34564 0 1639900 -389.34564 -389.34564 -0.05135773 0.0062484145 -0.16239487 0.0020732621 -389.34564 0 1640000 -389.34564 -389.34564 -0.017402205 0.018029507 -0.028226945 -0.042009178 -389.34564 0 1640100 -389.34564 -389.34564 5.393521e-05 0.00020124327 -0.0014808035 0.0014413658 -389.34564 0 1640200 -389.34564 -389.34564 6.5695751e-07 2.3706552e-05 -1.0206124e-05 -1.1529555e-05 -389.34564 0 1640300 -389.34564 -389.34564 1.5549917e-07 1.0013591e-06 -2.4920407e-06 1.9571791e-06 -389.34564 0 1640400 -389.34564 -389.34564 2.4707173e-07 1.6263447e-07 1.8063584e-07 3.9794487e-07 -389.34564 0 1640487 -389.34564 -389.34564 5.4578272e-10 4.7765615e-10 -2.0400232e-09 3.1997152e-09 -389.34564 0 Loop time of 0.644743 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345584553 -389.345642062 -389.345642062 Force two-norm initial, final = 0.126795 6.08592e-12 Force max component initial, final = 0.124714 3.8001e-12 Final line search alpha, max atom move = 1 3.8001e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54681 | 0.54681 | 0.54681 | 0.0 | 84.81 Neigh | 0.011097 | 0.011097 | 0.011097 | 0.0 | 1.72 Comm | 0.020726 | 0.020726 | 0.020726 | 0.0 | 3.21 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.13 Other | | 0.0651 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640487 -389.33603 -389.33603 -8.1283583 -88.51382 -12.810434 76.939179 -389.33603 0 1640500 -389.33606 -389.33606 -2.6443661 -2.3647552 -1.9479716 -3.6203716 -389.33606 0 1640600 -389.33607 -389.33607 0.26620595 0.13330806 0.32349671 0.34181307 -389.33607 0 1640700 -389.33607 -389.33607 -0.0079551248 0.016464479 -0.031143761 -0.0091860923 -389.33607 0 1640800 -389.33607 -389.33607 -0.0053955645 0.014251898 -0.024820529 -0.0056180625 -389.33607 0 1640841 -389.33607 -389.33607 0.00036671953 0.0034426506 -0.00022439751 -0.0021180945 -389.33607 0 Loop time of 0.25987 on 1 procs for 354 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 = -389.336032334 -389.336070274 -389.336070274 Force two-norm initial, final = 0.140615 1.80694e-05 Force max component initial, final = 0.105135 5.75454e-06 Final line search alpha, max atom move = 1 5.75454e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21435 | 0.21435 | 0.21435 | 0.0 | 82.48 Neigh | 0.011058 | 0.011058 | 0.011058 | 0.0 | 4.26 Comm | 0.0085385 | 0.0085385 | 0.0085385 | 0.0 | 3.29 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.12 Other | | 0.02554 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640841 -389.33448 -389.33448 -19.161831 -98.996358 -18.591579 60.102443 -389.33448 0 1640900 -389.33454 -389.33454 -0.44053138 -0.38626147 -0.55578552 -0.37954714 -389.33454 0 1641000 -389.33454 -389.33454 0.0098244342 0.0067095199 0.019884544 0.0028792386 -389.33454 0 1641037 -389.33454 -389.33454 -0.0055283076 -0.0079235315 -0.0011108257 -0.0075505657 -389.33454 0 Loop time of 0.132999 on 1 procs for 196 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 = -389.334480611 -389.334538216 -389.334538216 Force two-norm initial, final = 0.141673 1.40982e-05 Force max component initial, final = 0.117585 9.41243e-06 Final line search alpha, max atom move = 1 9.41243e-06 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10946 | 0.10946 | 0.10946 | 0.0 | 82.30 Neigh | 0.006578 | 0.006578 | 0.006578 | 0.0 | 4.95 Comm | 0.004473 | 0.004473 | 0.004473 | 0.0 | 3.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.12 Other | | 0.0123 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641037 -389.34366 -389.34366 -14.082876 -77.787532 -19.807579 55.346482 -389.34366 0 1641100 -389.34375 -389.34375 -0.31905313 -0.44761446 -0.17140912 -0.33813581 -389.34375 0 1641200 -389.34376 -389.34376 0.28664671 0.36426154 0.50912431 -0.013445734 -389.34376 0 1641300 -389.34376 -389.34376 0.074296905 0.062366804 0.042007089 0.11851682 -389.34376 0 1641400 -389.34376 -389.34376 -0.082856406 -0.10768032 -0.092922316 -0.047966585 -389.34376 0 1641500 -389.34376 -389.34376 -0.0047960409 -0.0039917885 -0.005109076 -0.0052872582 -389.34376 0 1641600 -389.34376 -389.34376 -0.0014548602 -0.0021380821 -0.0017753205 -0.0004511779 -389.34376 0 1641621 -389.34376 -389.34376 0.00027301353 0.00046468634 0.00024571617 0.00010863809 -389.34376 0 Loop time of 0.395452 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343658667 -389.343755582 -389.343755582 Force two-norm initial, final = 0.122035 6.39003e-07 Force max component initial, final = 0.0923922 5.51989e-07 Final line search alpha, max atom move = 1 5.51989e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3383 | 0.3383 | 0.3383 | 0.0 | 85.55 Neigh | 0.0046549 | 0.0046549 | 0.0046549 | 0.0 | 1.18 Comm | 0.012211 | 0.012211 | 0.012211 | 0.0 | 3.09 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.13 Other | | 0.03965 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641621 -389.36095 -389.36095 74.1236 113.11142 -2.0814424 111.34082 -389.36095 0 1641700 -389.36105 -389.36105 0.49774354 0.41377653 0.50721994 0.57223414 -389.36105 0 1641800 -389.36106 -389.36106 0.071895608 0.10281299 0.069655111 0.043218726 -389.36106 0 1641900 -389.36106 -389.36106 0.042588346 0.016911768 0.1192904 -0.0084371317 -389.36106 0 1642000 -389.36106 -389.36106 0.0020233013 0.0074639858 -0.0024139756 0.0010198936 -389.36106 0 1642100 -389.36106 -389.36106 -0.012437134 -0.011215445 -0.0099761226 -0.016119833 -389.36106 0 1642200 -389.36106 -389.36106 -9.5878601e-06 -1.8831348e-05 -1.5109978e-05 5.1777459e-06 -389.36106 0 1642265 -389.36106 -389.36106 -5.9323353e-05 -5.1811302e-05 -4.907496e-05 -7.7083797e-05 -389.36106 0 Loop time of 0.432885 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360953951 -389.361055928 -389.361055928 Force two-norm initial, final = 0.191025 1.26717e-07 Force max component initial, final = 0.134347 9.15558e-08 Final line search alpha, max atom move = 1 9.15558e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36731 | 0.36731 | 0.36731 | 0.0 | 84.85 Neigh | 0.0089133 | 0.0089133 | 0.0089133 | 0.0 | 2.06 Comm | 0.013577 | 0.013577 | 0.013577 | 0.0 | 3.14 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.15 Other | | 0.04234 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642265 -389.38313 -389.38313 123.49226 196.21577 4.7419388 169.51906 -389.38313 0 1642300 -389.38329 -389.38329 -10.923427 -4.4688278 -25.255116 -3.0463376 -389.38329 0 1642400 -389.38331 -389.38331 0.082070912 -0.038865736 0.18339987 0.10167861 -389.38331 0 1642500 -389.38331 -389.38331 0.047700671 0.050428466 0.046648525 0.046025024 -389.38331 0 1642600 -389.38331 -389.38331 0.00010803829 0.035564265 -0.0050416111 -0.030198539 -389.38331 0 1642700 -389.38331 -389.38331 -0.00037315368 -0.00050227299 -0.00032858638 -0.00028860168 -389.38331 0 1642800 -389.38331 -389.38331 -6.669788e-08 2.2444323e-07 -2.6472474e-07 -1.5981213e-07 -389.38331 0 Loop time of 0.392974 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383127468 -389.38331179 -389.38331179 Force two-norm initial, final = 0.309424 4.0124e-09 Force max component initial, final = 0.233076 7.96378e-10 Final line search alpha, max atom move = 1 7.96378e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32975 | 0.32975 | 0.32975 | 0.0 | 83.91 Neigh | 0.0093973 | 0.0093973 | 0.0093973 | 0.0 | 2.39 Comm | 0.012479 | 0.012479 | 0.012479 | 0.0 | 3.18 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.14 Other | | 0.04073 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642800 -389.40686 -389.40686 130.4556 154.45664 14.657422 222.25275 -389.40686 0 1642900 -389.40717 -389.40717 0.097323898 0.15497787 -0.47947881 0.61647263 -389.40717 0 1643000 -389.40717 -389.40717 -0.012883646 -0.033627727 0.070559188 -0.075582398 -389.40717 0 1643100 -389.40717 -389.40717 -0.013082515 -0.050004695 0.017512691 -0.0067555418 -389.40717 0 1643200 -389.40717 -389.40717 -0.011425906 -0.011189869 -0.012106635 -0.010981214 -389.40717 0 1643300 -389.40717 -389.40717 -0.00045647332 -0.00056515991 -0.00030365836 -0.0005006017 -389.40717 0 1643304 -389.40717 -389.40717 -7.3745312e-06 -1.0086281e-05 -1.4644608e-05 2.6072955e-06 -389.40717 0 Loop time of 0.361149 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406859466 -389.407170337 -389.407170337 Force two-norm initial, final = 0.323894 1.34094e-07 Force max component initial, final = 0.26405 3.23195e-08 Final line search alpha, max atom move = 1 3.23195e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30265 | 0.30265 | 0.30265 | 0.0 | 83.80 Neigh | 0.010888 | 0.010888 | 0.010888 | 0.0 | 3.01 Comm | 0.011482 | 0.011482 | 0.011482 | 0.0 | 3.18 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.13 Other | | 0.03557 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643304 -389.42973 -389.42973 53.170976 52.342447 19.784478 87.386001 -389.42973 0 1643400 -389.4298 -389.4298 -0.28862317 -1.1802582 -0.94359372 1.2579824 -389.4298 0 1643500 -389.4298 -389.4298 0.025011372 0.12144099 -0.104196 0.057789126 -389.4298 0 1643600 -389.4298 -389.4298 0.00054006186 0.00049627254 0.00059942549 0.00052448754 -389.4298 0 1643700 -389.4298 -389.4298 -8.1291925e-05 -8.2943394e-05 -8.4215278e-05 -7.6717102e-05 -389.4298 0 1643800 -389.4298 -389.4298 -2.7956368e-07 4.3896972e-07 -9.22085e-07 -3.5557576e-07 -389.4298 0 1643866 -389.4298 -389.4298 3.5750465e-08 6.2140273e-08 4.0278377e-08 4.8327452e-09 -389.4298 0 Loop time of 0.375273 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 = -389.429730843 -389.429800083 -389.429800083 Force two-norm initial, final = 0.125937 9.27166e-11 Force max component initial, final = 0.103842 7.38467e-11 Final line search alpha, max atom move = 1 7.38467e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31522 | 0.31522 | 0.31522 | 0.0 | 84.00 Neigh | 0.010874 | 0.010874 | 0.010874 | 0.0 | 2.90 Comm | 0.012177 | 0.012177 | 0.012177 | 0.0 | 3.24 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.13 Other | | 0.03644 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643866 -389.44673 -389.44673 -46.696315 -32.329484 -2.2148907 -105.54457 -389.44673 0 1643900 -389.44687 -389.44687 -0.90729384 -1.2633792 -0.098969897 -1.3595325 -389.44687 0 1644000 -389.44689 -389.44689 -0.12794064 -0.086996145 -0.11540708 -0.18141868 -389.44689 0 1644100 -389.44689 -389.44689 -0.35680065 -0.22817865 -0.26953204 -0.57269124 -389.44689 0 1644200 -389.44689 -389.44689 -0.20587195 -0.2482796 -0.21720261 -0.15213363 -389.44689 0 1644300 -389.44689 -389.44689 -0.00043871904 0.0020118577 0.0021318806 -0.0054598954 -389.44689 0 1644400 -389.44689 -389.44689 -0.00062183724 0.0022979933 -0.0021525413 -0.0020109637 -389.44689 0 1644500 -389.44689 -389.44689 -1.7026829e-06 -7.1038029e-06 1.7702356e-07 1.8187308e-06 -389.44689 0 1644600 -389.44689 -389.44689 4.6489986e-07 3.8264361e-07 5.1644032e-07 4.9561565e-07 -389.44689 0 1644656 -389.44689 -389.44689 7.0035772e-09 1.6593501e-08 3.1487099e-09 1.268521e-09 -389.44689 0 Loop time of 0.57423 on 1 procs for 790 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 = -389.446733452 -389.446893228 -389.446893228 Force two-norm initial, final = 0.134225 2.79567e-11 Force max component initial, final = 0.12543 1.97177e-11 Final line search alpha, max atom move = 1 1.97177e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48499 | 0.48499 | 0.48499 | 0.0 | 84.46 Neigh | 0.011165 | 0.011165 | 0.011165 | 0.0 | 1.94 Comm | 0.018386 | 0.018386 | 0.018386 | 0.0 | 3.20 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.13 Other | | 0.05877 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644656 -389.45245 -389.45245 10.350406 0.68387405 -3.7585492 34.125892 -389.45245 0 1644700 -389.45246 -389.45246 -0.80340107 -1.3489845 -1.3516024 0.29038361 -389.45246 0 1644800 -389.45246 -389.45246 -0.17511447 -0.1319802 -0.24529946 -0.14806376 -389.45246 0 1644900 -389.45246 -389.45246 -0.23998942 0.15081393 -0.34823141 -0.52255078 -389.45246 0 1645000 -389.45246 -389.45246 -0.066811127 -0.13092715 0.035477563 -0.10498379 -389.45246 0 1645100 -389.45246 -389.45246 -0.00044927021 -0.00012185504 -0.00024760562 -0.00097834997 -389.45246 0 1645200 -389.45246 -389.45246 -0.00017592111 -0.00017844039 -0.00020502966 -0.0001442933 -389.45246 0 1645300 -389.45246 -389.45246 1.5775008e-05 1.7621675e-05 1.7788963e-05 1.1914385e-05 -389.45246 0 1645400 -389.45246 -389.45246 2.0407987e-07 2.6739762e-07 1.9608558e-07 1.4875641e-07 -389.45246 0 1645500 -389.45246 -389.45246 5.8832648e-08 1.9071036e-07 1.9129766e-09 -1.6125396e-08 -389.45246 0 1645517 -389.45246 -389.45246 -3.4641735e-08 -4.7643458e-08 -3.7570051e-08 -1.8711696e-08 -389.45246 0 Loop time of 0.581516 on 1 procs for 861 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452449882 -389.452458726 -389.452458726 Force two-norm initial, final = 0.0415583 8.39338e-11 Force max component initial, final = 0.0405513 5.66158e-11 Final line search alpha, max atom move = 1 5.66158e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49915 | 0.49915 | 0.49915 | 0.0 | 85.84 Neigh | 0.0045941 | 0.0045941 | 0.0045941 | 0.0 | 0.79 Comm | 0.018179 | 0.018179 | 0.018179 | 0.0 | 3.13 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.13 Other | | 0.05868 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645517 -389.44166 -389.44166 -147.88744 -115.22788 -40.14925 -288.28519 -389.44166 0 1645600 -389.44223 -389.44223 19.929552 18.866452 29.865201 11.057003 -389.44223 0 1645700 -389.44224 -389.44224 -1.0946457 -2.1650144 0.18961657 -1.3085392 -389.44224 0 1645800 -389.44224 -389.44224 -0.1193372 0.15628862 -0.33136427 -0.18293595 -389.44224 0 1645900 -389.44224 -389.44224 -0.0045595349 -0.021445705 -0.01472085 0.022487951 -389.44224 0 1646000 -389.44224 -389.44224 -0.19789577 -0.068262225 -0.22139973 -0.30402537 -389.44224 0 1646100 -389.44224 -389.44224 -0.029443843 -0.013147422 -0.051167 -0.024017107 -389.44224 0 1646200 -389.44224 -389.44224 -0.018609175 -0.019861476 -0.021675533 -0.014290517 -389.44224 0 1646300 -389.44224 -389.44224 0.0043767499 0.025372008 0.014807087 -0.027048845 -389.44224 0 1646374 -389.44224 -389.44224 6.8126516e-05 -0.0016180501 0.001568574 0.00025385569 -389.44224 0 Loop time of 0.588323 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441657243 -389.44224079 -389.44224079 Force two-norm initial, final = 0.373619 2.72079e-06 Force max component initial, final = 0.342572 1.92219e-06 Final line search alpha, max atom move = 1 1.92219e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5023 | 0.5023 | 0.5023 | 0.0 | 85.38 Neigh | 0.0083826 | 0.0083826 | 0.0083826 | 0.0 | 1.42 Comm | 0.018356 | 0.018356 | 0.018356 | 0.0 | 3.12 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.13 Other | | 0.05835 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646374 -389.40903 -389.40903 -126.50254 -144.03795 -48.126666 -187.34299 -389.40903 0 1646400 -389.40921 -389.40921 3.4305059 5.4938391 -1.1978244 5.9955029 -389.40921 0 1646500 -389.40924 -389.40924 -0.065232707 -1.0433956 1.0996303 -0.25193277 -389.40924 0 1646600 -389.40924 -389.40924 0.5246436 1.172899 0.17452949 0.22650233 -389.40924 0 1646700 -389.40924 -389.40924 0.029697741 0.35407566 0.43934648 -0.70432892 -389.40924 0 1646800 -389.40924 -389.40924 0.00069665075 0.078775335 0.02274716 -0.099432543 -389.40924 0 1646900 -389.40924 -389.40924 -0.00039894487 0.0026408336 -0.0069455013 0.0031078331 -389.40924 0 1646921 -389.40924 -389.40924 4.0696037e-05 6.9473594e-05 7.720833e-05 -2.4593811e-05 -389.40924 0 Loop time of 0.389691 on 1 procs for 547 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409025859 -389.409241787 -389.409241787 Force two-norm initial, final = 0.288805 3.78978e-07 Force max component initial, final = 0.222564 9.17025e-08 Final line search alpha, max atom move = 1 9.17025e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32209 | 0.32209 | 0.32209 | 0.0 | 82.65 Neigh | 0.016795 | 0.016795 | 0.016795 | 0.0 | 4.31 Comm | 0.012511 | 0.012511 | 0.012511 | 0.0 | 3.21 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.13 Other | | 0.03769 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646921 -389.34567 -389.34567 43.32061 -40.064377 -27.499647 197.52585 -389.34567 0 1647000 -389.347 -389.347 8.5855049 4.6011625 10.521718 10.633634 -389.347 0 1647100 -389.34701 -389.34701 0.12344514 -0.23608689 0.46819912 0.1382232 -389.34701 0 1647200 -389.34701 -389.34701 0.041369452 0.071506504 0.07177844 -0.019176587 -389.34701 0 1647300 -389.34701 -389.34701 -0.090637906 -0.0021180544 -0.15912119 -0.11067447 -389.34701 0 1647400 -389.34701 -389.34701 -0.00017291314 -0.00090302294 -0.001020621 0.0014049045 -389.34701 0 1647414 -389.34701 -389.34701 -0.0014193674 0.00082444039 -0.004387716 -0.00069482644 -389.34701 0 Loop time of 0.365573 on 1 procs for 493 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 = -389.345674386 -389.347006533 -389.347006533 Force two-norm initial, final = 0.279798 5.90968e-06 Force max component initial, final = 0.23462 5.21195e-06 Final line search alpha, max atom move = 1 5.21195e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29176 | 0.29176 | 0.29176 | 0.0 | 79.81 Neigh | 0.026876 | 0.026876 | 0.026876 | 0.0 | 7.35 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 3.34 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.12 Other | | 0.0342 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647414 -389.25524 -389.25524 194.5961 70.715886 16.909144 496.16327 -389.25524 0 1647500 -389.2593 -389.2593 -0.99263841 -0.42206547 -1.7423479 -0.81350192 -389.2593 0 1647600 -389.25933 -389.25933 0.24250151 0.3758145 0.18093043 0.17075961 -389.25933 0 1647700 -389.25933 -389.25933 -0.04643594 -0.1470876 0.29807766 -0.29029788 -389.25933 0 1647800 -389.25933 -389.25933 0.30291057 0.40387095 0.49703565 0.0078250988 -389.25933 0 1647900 -389.25933 -389.25933 0.09481109 0.13543722 0.1413554 0.0076406529 -389.25933 0 1648000 -389.25933 -389.25933 0.0026569958 0.0031756583 0.0025592331 0.0022360959 -389.25933 0 1648100 -389.25933 -389.25933 6.5170749e-06 5.8608278e-06 5.3966138e-06 8.2937829e-06 -389.25933 0 1648113 -389.25933 -389.25933 3.3768031e-06 5.080163e-06 -4.2064453e-06 9.2566916e-06 -389.25933 0 Loop time of 0.488298 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.255243024 -389.259332204 -389.259332204 Force two-norm initial, final = 0.640616 1.62857e-08 Force max component initial, final = 0.589383 1.09944e-08 Final line search alpha, max atom move = 1 1.09944e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40365 | 0.40365 | 0.40365 | 0.0 | 82.67 Neigh | 0.02142 | 0.02142 | 0.02142 | 0.0 | 4.39 Comm | 0.015854 | 0.015854 | 0.015854 | 0.0 | 3.25 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.12 Other | | 0.04664 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648113 -389.14893 -389.14893 334.81648 196.93155 78.123953 729.39393 -389.14893 0 1648200 -389.15626 -389.15626 -7.3795092 -12.431682 -2.653159 -7.0536868 -389.15626 0 1648300 -389.15634 -389.15634 -0.69517258 0.48100367 -2.8731301 0.30660871 -389.15634 0 1648400 -389.15634 -389.15634 -0.035713193 -0.067086999 -0.13513707 0.095084493 -389.15634 0 1648500 -389.15634 -389.15634 6.256029e-06 0.0005752163 -0.00081196271 0.0002555145 -389.15634 0 1648551 -389.15634 -389.15634 -0.00030547221 -0.0046137406 0.00043926271 0.0032580613 -389.15634 0 Loop time of 0.339012 on 1 procs for 438 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 = -389.148928729 -389.156338629 -389.156338629 Force two-norm initial, final = 0.953198 6.74995e-06 Force max component initial, final = 0.866681 5.48587e-06 Final line search alpha, max atom move = 1 5.48587e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26414 | 0.26414 | 0.26414 | 0.0 | 77.92 Neigh | 0.031084 | 0.031084 | 0.031084 | 0.0 | 9.17 Comm | 0.011796 | 0.011796 | 0.011796 | 0.0 | 3.48 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.12 Other | | 0.0315 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648551 -389.03758 -389.03758 347.37522 153.50163 68.862953 819.76107 -389.03758 0 1648600 -389.04618 -389.04618 -8.3086635 -61.551976 44.063382 -7.4373962 -389.04618 0 1648700 -389.04648 -389.04648 7.0710606 7.7683347 7.0998429 6.3450041 -389.04648 0 1648800 -389.04653 -389.04653 -0.071164924 -0.40165831 0.44334497 -0.25518143 -389.04653 0 1648900 -389.04653 -389.04653 -0.041811624 0.071161449 -0.054678235 -0.14191809 -389.04653 0 1649000 -389.04653 -389.04653 0.028179318 0.011756905 0.045630612 0.027150436 -389.04653 0 1649100 -389.04653 -389.04653 0.059777552 0.047080841 0.042895013 0.089356803 -389.04653 0 1649200 -389.04653 -389.04653 -0.00076386394 -0.019964293 0.036380301 -0.0187076 -389.04653 0 1649300 -389.04653 -389.04653 0.047305617 0.053806335 0.05340506 0.034705456 -389.04653 0 1649400 -389.04653 -389.04653 0.00021050666 -0.00074172369 0.00073919458 0.0006340491 -389.04653 0 1649468 -389.04653 -389.04653 2.9205118e-05 3.35864e-05 2.5059317e-05 2.8969637e-05 -389.04653 0 Loop time of 0.662559 on 1 procs for 917 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 = -389.03757575 -389.046531244 -389.046531244 Force two-norm initial, final = 1.04627 6.30422e-08 Force max component initial, final = 0.974566 3.99624e-08 Final line search alpha, max atom move = 1 3.99624e-08 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5305 | 0.5305 | 0.5305 | 0.0 | 80.07 Neigh | 0.045517 | 0.045517 | 0.045517 | 0.0 | 6.87 Comm | 0.02253 | 0.02253 | 0.02253 | 0.0 | 3.40 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.12 Other | | 0.06307 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 129 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649468 -388.92542 -388.92542 406.65372 263.11746 118.29228 838.55143 -388.92542 0 1649500 -388.93418 -388.93418 30.548694 68.301403 -7.0023611 30.347039 -388.93418 0 1649600 -388.93457 -388.93457 4.910313 4.4345118 10.157953 0.13847396 -388.93457 0 1649700 -388.93457 -388.93457 0.081531942 -0.20569922 0.1489091 0.30138594 -388.93457 0 1649800 -388.93457 -388.93457 -0.040256455 0.11538645 0.22536306 -0.46151888 -388.93457 0 1649900 -388.93457 -388.93457 0.046467786 0.40963501 -0.21709566 -0.053135991 -388.93457 0 1650000 -388.93457 -388.93457 0.00042585014 -0.00094962232 0.0015349712 0.00069220154 -388.93457 0 1650100 -388.93457 -388.93457 2.7693201e-06 0.0003691089 -0.00051888231 0.00015808137 -388.93457 0 1650174 -388.93457 -388.93457 3.0921672e-08 -2.9918148e-07 -5.3507683e-07 9.2702332e-07 -388.93457 0 Loop time of 0.52993 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 = -388.925420074 -388.934573567 -388.934573567 Force two-norm initial, final = 1.10792 4.29501e-09 Force max component initial, final = 0.997488 1.10277e-09 Final line search alpha, max atom move = 0.5 5.51387e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42954 | 0.42954 | 0.42954 | 0.0 | 81.06 Neigh | 0.029848 | 0.029848 | 0.029848 | 0.0 | 5.63 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 3.37 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.03 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.12 Other | | 0.05189 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650174 -388.81933 -388.81933 502.41267 390.54958 194.6053 922.08312 -388.81933 0 1650200 -388.82971 -388.82971 8.2288317 -3.7780258 19.585779 8.8787421 -388.82971 0 1650300 -388.83075 -388.83075 -4.6798884 -7.0907781 -14.891451 7.9425633 -388.83075 0 1650400 -388.83077 -388.83077 -0.65152659 -0.56439814 -0.65732689 -0.73285472 -388.83077 0 1650500 -388.83077 -388.83077 0.054174332 0.044594223 0.045827084 0.072101689 -388.83077 0 1650600 -388.83077 -388.83077 0.019716363 0.023669017 0.022672358 0.012807715 -388.83077 0 1650700 -388.83077 -388.83077 -0.015522276 -0.017623178 -0.019175908 -0.0097677424 -388.83077 0 1650800 -388.83077 -388.83077 0.0072825681 0.0053103937 0.0075374768 0.0089998336 -388.83077 0 1650900 -388.83077 -388.83077 0.0012755742 0.0018075642 0.001844917 0.00017424146 -388.83077 0 1651000 -388.83077 -388.83077 1.3671593e-05 1.352055e-05 1.5009925e-05 1.2484303e-05 -388.83077 0 1651035 -388.83077 -388.83077 -1.9517971e-07 4.1181041e-06 -1.0286414e-06 -3.6750018e-06 -388.83077 0 Loop time of 0.611526 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.819328158 -388.830772467 -388.830772467 Force two-norm initial, final = 1.26435 6.86289e-09 Force max component initial, final = 1.09751 4.90554e-09 Final line search alpha, max atom move = 1 4.90554e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5006 | 0.5006 | 0.5006 | 0.0 | 81.86 Neigh | 0.03052 | 0.03052 | 0.03052 | 0.0 | 4.99 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 3.34 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.12 Other | | 0.05903 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651035 -388.72954 -388.72954 457.4816 323.85278 186.48267 862.10935 -388.72954 0 1651100 -388.74097 -388.74097 -4.9747363 -28.088571 40.208411 -27.044049 -388.74097 0 1651200 -388.74146 -388.74146 -1.9449865 -3.4036053 -1.7223495 -0.70900465 -388.74146 0 1651300 -388.74146 -388.74146 -0.96698032 -1.2926445 -0.92573249 -0.68256399 -388.74146 0 1651400 -388.74146 -388.74146 2.1397436 1.8291513 1.7020923 2.8879872 -388.74146 0 1651500 -388.74146 -388.74146 0.16872182 0.87041389 -0.27425371 -0.089994715 -388.74146 0 1651600 -388.74147 -388.74147 0.26507183 0.6633856 0.020025699 0.11180418 -388.74147 0 1651700 -388.74147 -388.74147 0.0920167 0.12255724 0.015814822 0.13767803 -388.74147 0 1651800 -388.74147 -388.74147 0.092821638 0.079191232 0.093157016 0.10611667 -388.74147 0 1651900 -388.74147 -388.74147 0.00039494158 0.055096779 0.013403626 -0.06731558 -388.74147 0 1651940 -388.74147 -388.74147 2.9959837e-05 -0.0011941783 0.00090209317 0.00038196464 -388.74147 0 Loop time of 0.641459 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.72954023 -388.741465137 -388.741465137 Force two-norm initial, final = 1.16375 5.1666e-06 Force max component initial, final = 1.02697 1.42399e-06 Final line search alpha, max atom move = 1 1.42399e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51715 | 0.51715 | 0.51715 | 0.0 | 80.62 Neigh | 0.041209 | 0.041209 | 0.041209 | 0.0 | 6.42 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 3.35 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.11 Other | | 0.06071 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 119 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651940 -388.66175 -388.66175 403.77966 356.83284 141.88017 712.62597 -388.66175 0 1652000 -388.67297 -388.67297 -91.814003 -137.39463 -128.1167 -9.9306761 -388.67297 0 1652100 -388.67412 -388.67412 0.054640879 1.3959359 -0.23695992 -0.9950533 -388.67412 0 1652200 -388.67413 -388.67413 0.019506756 -0.11550184 0.10524859 0.068773521 -388.67413 0 1652300 -388.67413 -388.67413 -0.0061406512 -0.022187248 -0.11686513 0.12063042 -388.67413 0 1652400 -388.67413 -388.67413 -0.10578594 -0.13692623 0.12654927 -0.30698085 -388.67413 0 1652500 -388.67413 -388.67413 -0.45956915 -0.54239099 -0.49300032 -0.34331614 -388.67413 0 1652600 -388.67413 -388.67413 -0.081632707 0.029171065 -0.0980978 -0.17597139 -388.67413 0 1652684 -388.67413 -388.67413 -0.013191581 -0.00011461323 -0.021343936 -0.018116193 -388.67413 0 Loop time of 0.546733 on 1 procs for 744 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 = -388.661745806 -388.674128807 -388.674128807 Force two-norm initial, final = 1.00192 6.5267e-05 Force max component initial, final = 0.849727 2.54867e-05 Final line search alpha, max atom move = 1 2.54867e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4226 | 0.4226 | 0.4226 | 0.0 | 77.30 Neigh | 0.054643 | 0.054643 | 0.054643 | 0.0 | 9.99 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 3.51 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.12 Other | | 0.04948 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 164 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652684 -388.62079 -388.62079 291.52943 324.62299 87.538641 462.42667 -388.62079 0 1652700 -388.62708 -388.62708 48.856451 25.063159 85.506008 36.000186 -388.62708 0 1652800 -388.63142 -388.63142 32.425086 6.4619859 72.599552 18.213721 -388.63142 0 1652900 -388.63168 -388.63168 0.87611534 1.3940954 -0.74759597 1.9818466 -388.63168 0 1653000 -388.63168 -388.63168 0.8587445 0.23584071 1.2151225 1.1252703 -388.63168 0 1653100 -388.63169 -388.63169 -1.5225701 -2.611568 -1.6812137 -0.27492862 -388.63169 0 1653200 -388.63169 -388.63169 0.24212508 0.30618233 0.13761624 0.28257668 -388.63169 0 1653300 -388.63169 -388.63169 -0.012365193 -0.14654565 0.15371868 -0.044268605 -388.63169 0 1653400 -388.63169 -388.63169 -0.00022843755 0.00054878245 0.0023091396 -0.0035432346 -388.63169 0 1653500 -388.63169 -388.63169 1.4568503e-05 8.8023668e-05 -1.3457545e-05 -3.0860612e-05 -388.63169 0 1653600 -388.63169 -388.63169 7.145888e-07 1.9896418e-05 1.0447258e-06 -1.8797378e-05 -388.63169 0 1653644 -388.63169 -388.63169 2.0581271e-07 8.211431e-07 -3.3097117e-08 -1.7060785e-07 -388.63169 0 Loop time of 0.663106 on 1 procs for 960 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 = -388.620788824 -388.63168881 -388.63168881 Force two-norm initial, final = 0.711933 6.10925e-09 Force max component initial, final = 0.552076 1.47852e-09 Final line search alpha, max atom move = 1 1.47852e-09 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53855 | 0.53855 | 0.53855 | 0.0 | 81.22 Neigh | 0.038013 | 0.038013 | 0.038013 | 0.0 | 5.73 Comm | 0.022218 | 0.022218 | 0.022218 | 0.0 | 3.35 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.12 Other | | 0.06338 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 Neighbor list builds = 114 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653644 -388.59962 -388.59962 318.0374 353.30907 92.471988 508.33114 -388.59962 0 1653700 -388.60823 -388.60823 -52.588617 -72.554517 -93.656538 8.4452048 -388.60823 0 1653800 -388.61216 -388.61216 2.6511425 5.8210131 1.3101412 0.82227332 -388.61216 0 1653900 -388.61232 -388.61232 0.80487462 -0.084766719 2.5469531 -0.047562511 -388.61232 0 1654000 -388.61233 -388.61233 -0.10148291 -0.55852288 0.16620968 0.087864463 -388.61233 0 1654100 -388.61233 -388.61233 0.090256876 0.099226756 0.10159479 0.06994908 -388.61233 0 1654200 -388.61234 -388.61234 -0.00027525817 -0.00020602431 -0.00032943747 -0.00029031271 -388.61234 0 1654300 -388.61234 -388.61234 -7.7491763e-07 1.4446084e-06 2.0699047e-06 -5.839266e-06 -388.61234 0 1654400 -388.61234 -388.61234 -1.5450002e-07 -1.6084986e-07 -3.3199572e-07 2.9345531e-08 -388.61234 0 1654500 -388.61234 -388.61234 3.2341644e-08 2.0988677e-08 4.3728447e-08 3.2307808e-08 -388.61234 0 1654558 -388.61234 -388.61234 -1.6274968e-09 -1.2397798e-09 -1.971534e-09 -1.6711767e-09 -388.61234 0 Loop time of 0.681369 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.59962194 -388.612335015 -388.612335015 Force two-norm initial, final = 0.768746 8.4109e-12 Force max component initial, final = 0.607602 2.36271e-12 Final line search alpha, max atom move = 1 2.36271e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52325 | 0.52325 | 0.52325 | 0.0 | 76.79 Neigh | 0.071424 | 0.071424 | 0.071424 | 0.0 | 10.48 Comm | 0.024039 | 0.024039 | 0.024039 | 0.0 | 3.53 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.11 Other | | 0.06172 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 201 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654558 -388.61531 -388.61531 451.65884 505.5599 147.84392 701.5727 -388.61531 0 1654600 -388.62607 -388.62607 -255.95588 -91.220804 -165.54242 -511.10441 -388.62607 0 1654700 -388.62795 -388.62795 11.132529 8.1289874 6.5977766 18.670822 -388.62795 0 1654800 -388.62805 -388.62805 1.0780366 1.5092318 0.88770343 0.83717446 -388.62805 0 1654900 -388.62806 -388.62806 -0.06660609 -0.52554251 0.50149334 -0.17576911 -388.62806 0 1655000 -388.62806 -388.62806 -0.21646303 -0.17533193 -0.3612842 -0.11277297 -388.62806 0 1655100 -388.62806 -388.62806 -0.1028419 0.14915349 -0.12506785 -0.33261135 -388.62806 0 1655200 -388.62806 -388.62806 -0.042496388 -0.042547768 -0.038591415 -0.04634998 -388.62806 0 1655300 -388.62806 -388.62806 -0.03952344 -0.047611071 -0.042250433 -0.028708817 -388.62806 0 1655350 -388.62806 -388.62806 0.00027469874 -0.00027546773 -0.0022590844 0.0033586484 -388.62806 0 Loop time of 0.575681 on 1 procs for 792 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 = -388.615314479 -388.628061896 -388.628061896 Force two-norm initial, final = 1.06354 7.60376e-06 Force max component initial, final = 0.840392 4.02413e-06 Final line search alpha, max atom move = 1 4.02413e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4432 | 0.4432 | 0.4432 | 0.0 | 76.99 Neigh | 0.058863 | 0.058863 | 0.058863 | 0.0 | 10.22 Comm | 0.020463 | 0.020463 | 0.020463 | 0.0 | 3.55 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.12 Other | | 0.05233 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 175 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655350 -388.64307 -388.64307 170.09562 178.2226 93.718568 238.3457 -388.64307 0 1655400 -388.64407 -388.64407 -12.123263 -8.4643672 -14.875895 -13.029527 -388.64407 0 1655500 -388.64424 -388.64424 0.82062835 1.0934832 4.5365882 -3.1681863 -388.64424 0 1655600 -388.64425 -388.64425 0.73244262 0.82266808 0.45734 0.91731978 -388.64425 0 1655700 -388.64425 -388.64425 0.19204829 0.93880265 -0.16779308 -0.19486469 -388.64425 0 1655800 -388.64425 -388.64425 0.029044908 0.031328301 0.016013039 0.039793385 -388.64425 0 1655900 -388.64425 -388.64425 0.00050919628 0.0024491793 -0.0011950218 0.0002734313 -388.64425 0 1655991 -388.64425 -388.64425 -4.6943932e-06 -8.6228068e-07 -6.8273899e-06 -6.393509e-06 -388.64425 0 Loop time of 0.468271 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.643073538 -388.644249328 -388.644249328 Force two-norm initial, final = 0.380092 2.61605e-08 Force max component initial, final = 0.28596 8.19486e-09 Final line search alpha, max atom move = 1 8.19486e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37002 | 0.37002 | 0.37002 | 0.0 | 79.02 Neigh | 0.03638 | 0.03638 | 0.03638 | 0.0 | 7.77 Comm | 0.016403 | 0.016403 | 0.016403 | 0.0 | 3.50 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.13 Other | | 0.04475 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655991 -388.65158 -388.65158 61.828579 74.388956 19.470608 91.626172 -388.65158 0 1656000 -388.65166 -388.65166 -12.578069 -39.275932 -20.340737 21.882463 -388.65166 0 1656100 -388.65173 -388.65173 -0.18316334 1.0331383 -4.5514999 2.9688716 -388.65173 0 1656200 -388.65173 -388.65173 -0.60969559 -0.61115896 -0.89312625 -0.32480156 -388.65173 0 1656300 -388.65174 -388.65174 -0.24218935 -0.41674333 -0.23676197 -0.073062758 -388.65174 0 1656400 -388.65174 -388.65174 0.16112729 0.15162616 0.12742415 0.20433157 -388.65174 0 1656500 -388.65174 -388.65174 0.018334235 0.017444565 0.054621999 -0.017063859 -388.65174 0 1656600 -388.65174 -388.65174 0.053905366 0.037630148 0.061947553 0.062138396 -388.65174 0 1656700 -388.65174 -388.65174 0.1390564 0.13214717 0.15913543 0.12588661 -388.65174 0 1656739 -388.65174 -388.65174 0.00015806548 -0.0062932731 -0.003653837 0.010421307 -388.65174 0 Loop time of 0.529265 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651576127 -388.651735093 -388.651735093 Force two-norm initial, final = 0.145703 1.55777e-05 Force max component initial, final = 0.109978 1.25091e-05 Final line search alpha, max atom move = 1 1.25091e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44546 | 0.44546 | 0.44546 | 0.0 | 84.17 Neigh | 0.011699 | 0.011699 | 0.011699 | 0.0 | 2.21 Comm | 0.017298 | 0.017298 | 0.017298 | 0.0 | 3.27 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.13 Other | | 0.05399 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656739 -388.64816 -388.64816 -28.247453 -34.472671 -8.828629 -41.44106 -388.64816 0 1656800 -388.64819 -388.64819 1.3294442 1.272047 1.4552222 1.2610634 -388.64819 0 1656900 -388.64819 -388.64819 0.0048265875 0.014020354 -0.010857311 0.011316719 -388.64819 0 1657000 -388.64819 -388.64819 0.0061107106 -0.0029013894 -0.019517241 0.040750763 -388.64819 0 1657100 -388.64819 -388.64819 0.02741756 0.037057349 0.01869715 0.026498181 -388.64819 0 1657200 -388.64819 -388.64819 5.9340516e-07 1.7227354e-05 -2.1784198e-05 6.3370599e-06 -388.64819 0 1657300 -388.64819 -388.64819 8.0953899e-06 6.7693762e-06 1.0096821e-05 7.4199725e-06 -388.64819 0 1657400 -388.64819 -388.64819 -1.2543353e-08 -3.2507176e-09 -1.6525713e-08 -1.7853628e-08 -388.64819 0 1657500 -388.64819 -388.64819 3.7606445e-09 3.8604223e-09 3.5775952e-09 3.843916e-09 -388.64819 0 1657511 -388.64819 -388.64819 -4.4945304e-09 -6.375304e-09 -2.0833042e-09 -5.024983e-09 -388.64819 0 Loop time of 0.52935 on 1 procs for 772 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.64815725 -388.64819086 -388.64819086 Force two-norm initial, final = 0.0665162 1.21304e-11 Force max component initial, final = 0.049749 7.65306e-12 Final line search alpha, max atom move = 1 7.65306e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44936 | 0.44936 | 0.44936 | 0.0 | 84.89 Neigh | 0.0074213 | 0.0074213 | 0.0074213 | 0.0 | 1.40 Comm | 0.017064 | 0.017064 | 0.017064 | 0.0 | 3.22 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.13 Other | | 0.05466 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657511 -388.63423 -388.63423 -105.8425 -128.90929 -32.008768 -156.60944 -388.63423 0 1657600 -388.63474 -388.63474 -38.677609 -53.561634 -27.54975 -34.921444 -388.63474 0 1657700 -388.63475 -388.63475 -0.63966427 -0.77905104 -0.35821088 -0.78173089 -388.63475 0 1657800 -388.63475 -388.63475 0.19098764 0.56522713 -0.073717651 0.081453434 -388.63475 0 1657900 -388.63475 -388.63475 -0.23949003 -0.2583854 -0.20861977 -0.25146491 -388.63475 0 1658000 -388.63475 -388.63475 -0.001916183 -0.0018221127 -0.0019414796 -0.0019849566 -388.63475 0 1658100 -388.63475 -388.63475 3.3016833e-05 3.912049e-05 6.5280694e-05 -5.3506861e-06 -388.63475 0 1658177 -388.63475 -388.63475 7.1495506e-06 -1.7733214e-05 2.7484158e-06 3.643345e-05 -388.63475 0 Loop time of 0.485754 on 1 procs for 666 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 = -388.634232639 -388.634750212 -388.634750212 Force two-norm initial, final = 0.250097 6.53446e-08 Force max component initial, final = 0.187992 4.37314e-08 Final line search alpha, max atom move = 1 4.37314e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39664 | 0.39664 | 0.39664 | 0.0 | 81.65 Neigh | 0.023339 | 0.023339 | 0.023339 | 0.0 | 4.80 Comm | 0.016235 | 0.016235 | 0.016235 | 0.0 | 3.34 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.13 Other | | 0.0488 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658177 -388.61369 -388.61369 -236.1941 -236.49748 -153.17125 -318.91359 -388.61369 0 1658200 -388.61557 -388.61557 13.760119 104.57069 16.180677 -79.471014 -388.61557 0 1658300 -388.61626 -388.61626 8.3555864 9.6061277 6.1275738 9.3330576 -388.61626 0 1658400 -388.61629 -388.61629 3.8361655 5.115674 3.4021906 2.9906318 -388.61629 0 1658500 -388.61629 -388.61629 0.62547681 0.1134406 2.1557251 -0.39273528 -388.61629 0 1658600 -388.61629 -388.61629 0.16181592 -0.0052841992 0.18329793 0.30743403 -388.61629 0 1658700 -388.61629 -388.61629 -0.22334033 -0.64028635 0.055378915 -0.085113543 -388.61629 0 1658800 -388.61629 -388.61629 0.12970937 0.0068747201 0.058159443 0.32409393 -388.61629 0 1658900 -388.61629 -388.61629 -0.0016311455 0.0058628933 -0.017177886 0.0064215562 -388.61629 0 1659000 -388.61629 -388.61629 0.00015750078 0.00061224933 0.0016796467 -0.0018193937 -388.61629 0 1659047 -388.61629 -388.61629 -8.4147623e-06 9.8112749e-05 -4.7893525e-05 -7.5463512e-05 -388.61629 0 Loop time of 0.617065 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613685651 -388.61629478 -388.61629478 Force two-norm initial, final = 0.518143 1.67578e-07 Force max component initial, final = 0.38271 1.17664e-07 Final line search alpha, max atom move = 1 1.17664e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50177 | 0.50177 | 0.50177 | 0.0 | 81.32 Neigh | 0.033552 | 0.033552 | 0.033552 | 0.0 | 5.44 Comm | 0.020709 | 0.020709 | 0.020709 | 0.0 | 3.36 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.13 Other | | 0.06006 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659047 -388.60068 -388.60068 -441.29109 -551.17922 -160.04485 -612.6492 -388.60068 0 1659100 -388.6165 -388.6165 -285.35807 -468.83779 -115.54816 -271.68827 -388.6165 0 1659200 -388.61956 -388.61956 21.029394 1.1509272 5.2571464 56.680109 -388.61956 0 1659300 -388.62085 -388.62085 0.47514259 0.030152508 0.036614869 1.3586604 -388.62085 0 1659400 -388.62087 -388.62087 -0.10213794 -1.0300491 -2.2314611 2.9550963 -388.62087 0 1659500 -388.62088 -388.62088 0.46446674 0.58520852 0.63669455 0.17149714 -388.62088 0 1659600 -388.62088 -388.62088 0.44586529 0.55842931 0.58694241 0.19222417 -388.62088 0 1659700 -388.62088 -388.62088 0.35032991 0.45489086 0.83852936 -0.24243051 -388.62088 0 1659800 -388.62088 -388.62088 0.47515896 -0.016488731 1.0481999 0.3937657 -388.62088 0 1659900 -388.62088 -388.62088 0.41520127 0.099746072 1.0185295 0.12732822 -388.62088 0 1660000 -388.62088 -388.62088 0.260016 0.33602608 0.02201876 0.42200315 -388.62088 0 1660100 -388.62088 -388.62088 0.15781032 0.15790105 0.16912685 0.14640307 -388.62088 0 1660200 -388.62088 -388.62088 -0.087255425 -0.072177728 -0.11047851 -0.079110035 -388.62088 0 1660300 -388.62088 -388.62088 -0.0011707529 -0.0041620795 -4.9003033e-05 0.00069882393 -388.62088 0 1660400 -388.62088 -388.62088 -0.0018041158 -0.010900411 0.0057678116 -0.00027974814 -388.62088 0 1660429 -388.62088 -388.62088 0.0023581198 -0.0027240978 0.0090120144 0.00078644279 -388.62088 0 Loop time of 0.98955 on 1 procs for 1382 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600679387 -388.620876689 -388.620876689 Force two-norm initial, final = 1.01886 1.173e-05 Force max component initial, final = 0.734608 1.07734e-05 Final line search alpha, max atom move = 1 1.07734e-05 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7833 | 0.7833 | 0.7833 | 0.0 | 79.16 Neigh | 0.077946 | 0.077946 | 0.077946 | 0.0 | 7.88 Comm | 0.033853 | 0.033853 | 0.033853 | 0.0 | 3.42 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.03 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.13 Other | | 0.0929 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 235 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660429 -388.64472 -388.64472 -370.24657 -347.78149 -108.16244 -654.79578 -388.64472 0 1660500 -388.65639 -388.65639 8.9703755 18.557954 19.063543 -10.71037 -388.65639 0 1660600 -388.65703 -388.65703 -10.137504 -22.048846 -8.1723157 -0.1913489 -388.65703 0 1660700 -388.65709 -388.65709 -5.5592857 -5.7678461 -5.8166479 -5.093363 -388.65709 0 1660800 -388.6571 -388.6571 0.36657765 -0.40335045 0.73951128 0.76357212 -388.6571 0 1660900 -388.6571 -388.6571 -0.17646399 -1.3349641 0.83528376 -0.029711591 -388.6571 0 1661000 -388.6571 -388.6571 -0.21343308 -0.18412247 -0.27135395 -0.18482281 -388.6571 0 1661100 -388.6571 -388.6571 -0.0037594901 0.00083066282 -0.0036843972 -0.0084247358 -388.6571 0 1661156 -388.6571 -388.6571 1.6463534e-05 -0.00039515888 0.00017576439 0.00026878509 -388.6571 0 Loop time of 0.553471 on 1 procs for 727 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644719101 -388.657099156 -388.657099156 Force two-norm initial, final = 0.915693 9.88815e-07 Force max component initial, final = 0.783056 4.7199e-07 Final line search alpha, max atom move = 1 4.7199e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41543 | 0.41543 | 0.41543 | 0.0 | 75.06 Neigh | 0.067038 | 0.067038 | 0.067038 | 0.0 | 12.11 Comm | 0.020239 | 0.020239 | 0.020239 | 0.0 | 3.66 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.11 Other | | 0.05001 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14229 Ave neighs/atom = 122.664 Neighbor list builds = 190 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661156 -388.70303 -388.70303 -401.02229 -359.47668 -110.23084 -733.35935 -388.70303 0 1661200 -388.7146 -388.7146 -25.460475 -28.058746 -23.982566 -24.340114 -388.7146 0 1661300 -388.71597 -388.71597 -16.984919 -4.4735791 -19.950571 -26.530607 -388.71597 0 1661400 -388.71599 -388.71599 -1.3690584 -2.6470252 -0.079155203 -1.3809948 -388.71599 0 1661500 -388.71599 -388.71599 -0.82844879 -0.93914312 -0.37271244 -1.1734908 -388.71599 0 1661600 -388.71599 -388.71599 -0.10289434 -0.1602199 -0.14280921 -0.0056538985 -388.71599 0 1661700 -388.71599 -388.71599 -0.42106026 -0.28810353 -0.5464571 -0.42862016 -388.71599 0 1661800 -388.71599 -388.71599 -0.016380293 -0.017203139 -0.02007624 -0.011861499 -388.71599 0 1661900 -388.71599 -388.71599 -0.00029866747 0.0036974056 -0.0011541182 -0.0034392898 -388.71599 0 1661983 -388.71599 -388.71599 2.1733359e-05 2.6982539e-05 7.8676823e-05 -4.0459286e-05 -388.71599 0 Loop time of 0.571767 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.703027804 -388.715992599 -388.715992599 Force two-norm initial, final = 1.00991 2.16385e-07 Force max component initial, final = 0.875959 9.38394e-08 Final line search alpha, max atom move = 1 9.38394e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45637 | 0.45637 | 0.45637 | 0.0 | 79.82 Neigh | 0.041132 | 0.041132 | 0.041132 | 0.0 | 7.19 Comm | 0.019527 | 0.019527 | 0.019527 | 0.0 | 3.42 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.12 Other | | 0.05388 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661983 -388.78681 -388.78681 -341.21164 -323.71953 -167.26575 -532.64965 -388.78681 0 1662000 -388.7946 -388.7946 -14.340966 -23.626738 4.2987463 -23.694906 -388.7946 0 1662100 -388.79735 -388.79735 1.1994137 -0.24276774 16.830703 -12.989694 -388.79735 0 1662200 -388.79742 -388.79742 14.531733 23.154939 3.8861573 16.554104 -388.79742 0 1662300 -388.79742 -388.79742 -1.358888 -1.1777662 -0.40596832 -2.4929296 -388.79742 0 1662400 -388.79742 -388.79742 0.18713913 0.7278542 0.484211 -0.6506478 -388.79742 0 1662500 -388.79742 -388.79742 0.0093464238 0.01312721 0.012790251 0.0021218105 -388.79742 0 1662600 -388.79742 -388.79742 -0.0018182543 -0.0017528448 -0.013902437 0.010200519 -388.79742 0 1662700 -388.79742 -388.79742 -0.00052884814 -0.00083058284 -0.00068515319 -7.080841e-05 -388.79742 0 1662800 -388.79742 -388.79742 -4.3190653e-08 2.9786094e-07 -6.9667196e-07 2.6923906e-07 -388.79742 0 1662878 -388.79742 -388.79742 1.2244285e-08 1.3593394e-08 1.1160697e-08 1.1978764e-08 -388.79742 0 Loop time of 0.699948 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 = -388.786813783 -388.79742479 -388.79742479 Force two-norm initial, final = 0.804715 3.84804e-11 Force max component initial, final = 0.635459 1.62005e-11 Final line search alpha, max atom move = 1 1.62005e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54976 | 0.54976 | 0.54976 | 0.0 | 78.54 Neigh | 0.056813 | 0.056813 | 0.056813 | 0.0 | 8.12 Comm | 0.024471 | 0.024471 | 0.024471 | 0.0 | 3.50 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.12 Other | | 0.06788 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 161 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662878 -388.88554 -388.88554 -331.01524 -240.35973 -182.97953 -569.70647 -388.88554 0 1662900 -388.89374 -388.89374 96.41511 88.949633 102.17079 98.124904 -388.89374 0 1663000 -388.8964 -388.8964 29.389746 32.365402 12.652297 43.151538 -388.8964 0 1663100 -388.89669 -388.89669 1.2612688 1.4347488 1.3909033 0.95815423 -388.89669 0 1663200 -388.8967 -388.8967 0.70327718 0.011201671 1.2349589 0.86367101 -388.8967 0 1663300 -388.8967 -388.8967 0.0041576895 -0.001505624 -0.022589927 0.036568619 -388.8967 0 1663400 -388.8967 -388.8967 -0.00069387085 -0.0011449569 -0.00038013328 -0.00055652237 -388.8967 0 1663495 -388.8967 -388.8967 1.5132838e-05 1.1535035e-05 1.7569894e-05 1.6293586e-05 -388.8967 0 Loop time of 0.446068 on 1 procs for 617 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.885537095 -388.896697634 -388.896697634 Force two-norm initial, final = 0.811697 3.4583e-08 Force max component initial, final = 0.67898 2.09176e-08 Final line search alpha, max atom move = 1 2.09176e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34871 | 0.34871 | 0.34871 | 0.0 | 78.17 Neigh | 0.039719 | 0.039719 | 0.039719 | 0.0 | 8.90 Comm | 0.015638 | 0.015638 | 0.015638 | 0.0 | 3.51 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.12 Other | | 0.04135 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 113 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663495 -389.00641 -389.00641 -473.15258 -329.13193 -177.97877 -912.34705 -389.00641 0 1663500 -389.01362 -389.01362 75.083851 -68.213716 -521.71614 815.18141 -389.01362 0 1663600 -389.0207 -389.0207 12.66586 -9.8533453 37.585154 10.265772 -389.0207 0 1663700 -389.02115 -389.02115 -0.8492935 -0.46284809 -1.7176886 -0.36734378 -389.02115 0 1663800 -389.02116 -389.02116 -0.61514136 -0.60004172 -0.45943098 -0.78595138 -389.02116 0 1663900 -389.02116 -389.02116 -0.11051746 -0.097719746 -0.30585221 0.072019579 -389.02116 0 1663984 -389.02116 -389.02116 -0.0031754912 -0.0051926023 -0.0033240391 -0.0010098322 -389.02116 0 Loop time of 0.353309 on 1 procs for 489 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 = -389.006408904 -389.021157359 -389.021157359 Force two-norm initial, final = 1.21581 2.00676e-05 Force max component initial, final = 1.08615 6.17461e-06 Final line search alpha, max atom move = 1 6.17461e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27969 | 0.27969 | 0.27969 | 0.0 | 79.16 Neigh | 0.026911 | 0.026911 | 0.026911 | 0.0 | 7.62 Comm | 0.012319 | 0.012319 | 0.012319 | 0.0 | 3.49 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.16 Other | | 0.03376 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663984 -389.14494 -389.14494 -329.94303 -131.00153 -77.930707 -780.89686 -389.14494 0 1664000 -389.15298 -389.15298 236.77249 215.12634 199.08408 296.10706 -389.15298 0 1664100 -389.15455 -389.15455 18.23592 10.088703 23.375253 21.243806 -389.15455 0 1664200 -389.15456 -389.15456 0.24827568 0.79768193 0.016162149 -0.069017055 -389.15456 0 1664300 -389.15456 -389.15456 0.59736553 0.26134711 0.87368901 0.65706048 -389.15456 0 1664400 -389.15456 -389.15456 0.43400062 0.48473797 0.12319794 0.69406595 -389.15456 0 1664500 -389.15456 -389.15456 0.51465278 0.37714467 0.74340796 0.42340572 -389.15456 0 1664600 -389.15456 -389.15456 0.012394942 0.013525073 0.015891913 0.0077678401 -389.15456 0 1664700 -389.15456 -389.15456 0.00094885238 0.00097650295 0.00098257464 0.00088747955 -389.15456 0 1664712 -389.15456 -389.15456 1.5280182e-06 2.30151e-05 -4.7517121e-06 -1.3679333e-05 -389.15456 0 Loop time of 0.503605 on 1 procs for 728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14493988 -389.154563052 -389.154563052 Force two-norm initial, final = 0.994107 2.98041e-07 Force max component initial, final = 0.928681 6.43622e-08 Final line search alpha, max atom move = 1 6.43622e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4112 | 0.4112 | 0.4112 | 0.0 | 81.65 Neigh | 0.026051 | 0.026051 | 0.026051 | 0.0 | 5.17 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 3.33 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.13 Other | | 0.04876 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 87 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664712 -389.27625 -389.27625 -295.61315 -126.48286 -81.878366 -678.47821 -389.27625 0 1664800 -389.28402 -389.28402 -3.5589374 3.1645906 -39.58088 25.739477 -389.28402 0 1664900 -389.2842 -389.2842 -2.0132543 -3.7186911 -2.6746371 0.35356521 -389.2842 0 1665000 -389.2842 -389.2842 -1.1908466 -2.6163252 -0.029804673 -0.92640999 -389.2842 0 1665100 -389.2842 -389.2842 0.18552409 0.210459 0.20831635 0.1377969 -389.2842 0 1665200 -389.2842 -389.2842 0.019976466 0.0128343 -0.0092356028 0.056330702 -389.2842 0 1665300 -389.2842 -389.2842 -3.6227263e-06 1.9062843e-05 1.3654159e-05 -4.3585181e-05 -389.2842 0 1665400 -389.2842 -389.2842 -2.0813794e-06 -3.3226746e-06 -1.0481481e-05 7.5600177e-06 -389.2842 0 1665500 -389.2842 -389.2842 1.4139204e-07 1.1889396e-07 7.6570214e-08 2.2871195e-07 -389.2842 0 1665600 -389.2842 -389.2842 6.7671531e-09 1.4331944e-09 4.8042837e-09 1.4063981e-08 -389.2842 0 1665681 -389.2842 -389.2842 8.4693011e-10 -1.0980472e-08 1.7549521e-10 1.3345767e-08 -389.2842 0 Loop time of 0.671004 on 1 procs for 969 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 = -389.276251157 -389.284203975 -389.284203975 Force two-norm initial, final = 0.876443 2.39492e-11 Force max component initial, final = 0.806391 1.58644e-11 Final line search alpha, max atom move = 1 1.58644e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55241 | 0.55241 | 0.55241 | 0.0 | 82.33 Neigh | 0.030422 | 0.030422 | 0.030422 | 0.0 | 4.53 Comm | 0.021855 | 0.021855 | 0.021855 | 0.0 | 3.26 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.12 Other | | 0.06529 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665681 -389.39795 -389.39795 -210.1448 -42.429612 -38.410939 -549.59385 -389.39795 0 1665700 -389.40293 -389.40293 103.83491 93.891154 91.881317 125.73225 -389.40293 0 1665800 -389.40357 -389.40357 -4.119343 -4.5285387 -3.5178903 -4.3116 -389.40357 0 1665900 -389.4036 -389.4036 -1.4883375 -1.2509828 -1.4827955 -1.7312343 -389.4036 0 1666000 -389.4036 -389.4036 0.075510594 0.063637592 0.069117968 0.093776223 -389.4036 0 1666100 -389.4036 -389.4036 0.00073058585 -2.346529e-05 0.00010874509 0.0021064777 -389.4036 0 1666200 -389.4036 -389.4036 0.00019319805 0.00019138322 0.00021768681 0.00017052412 -389.4036 0 1666300 -389.4036 -389.4036 1.6746251e-07 1.1280449e-06 -1.0575233e-06 4.3186592e-07 -389.4036 0 1666399 -389.4036 -389.4036 -2.3649497e-09 -3.9389617e-09 8.4944689e-10 -4.0053342e-09 -389.4036 0 Loop time of 0.508635 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 = -389.397949743 -389.403599613 -389.403599613 Force two-norm initial, final = 0.703878 8.45615e-12 Force max component initial, final = 0.652867 4.75903e-12 Final line search alpha, max atom move = 1 4.75903e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41031 | 0.41031 | 0.41031 | 0.0 | 80.67 Neigh | 0.031713 | 0.031713 | 0.031713 | 0.0 | 6.24 Comm | 0.017146 | 0.017146 | 0.017146 | 0.0 | 3.37 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.12 Other | | 0.04872 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 102 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666399 -389.4987 -389.4987 -84.605812 83.3519 16.536762 -353.7061 -389.4987 0 1666400 -389.49882 -389.49882 143.87891 177.71643 159.18191 94.738383 -389.49882 0 1666500 -389.50152 -389.50152 47.176883 25.104879 51.175548 65.250221 -389.50152 0 1666600 -389.50154 -389.50154 -0.20826225 -0.23406157 -0.27804872 -0.11267645 -389.50154 0 1666700 -389.50154 -389.50154 -0.23302025 -0.021616555 -0.26353161 -0.41391258 -389.50154 0 1666800 -389.50154 -389.50154 0.038811566 0.20497503 -0.032117143 -0.056423183 -389.50154 0 1666900 -389.50154 -389.50154 0.00084209988 0.00086949697 0.00092718596 0.00072961671 -389.50154 0 1667000 -389.50154 -389.50154 0.0001318955 0.00012089124 0.00013532316 0.00013947209 -389.50154 0 1667100 -389.50154 -389.50154 2.5368374e-06 2.475457e-05 -2.8071393e-05 1.0927335e-05 -389.50154 0 1667107 -389.50154 -389.50154 5.6463341e-08 1.1697659e-05 -1.3649802e-05 2.1215336e-06 -389.50154 0 Loop time of 0.503543 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 = energy tolerance Energy initial, next-to-last, final = -389.498703911 -389.50153938 -389.50153938 Force two-norm initial, final = 0.470307 2.167e-08 Force max component initial, final = 0.420016 1.62059e-08 Final line search alpha, max atom move = 1 1.62059e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41155 | 0.41155 | 0.41155 | 0.0 | 81.73 Neigh | 0.025194 | 0.025194 | 0.025194 | 0.0 | 5.00 Comm | 0.016768 | 0.016768 | 0.016768 | 0.0 | 3.33 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.15 Other | | 0.04914 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667107 -389.56812 -389.56812 -57.195755 88.874663 56.097151 -316.55908 -389.56812 0 1667200 -389.56953 -389.56953 4.4999765 2.604414 2.4374412 8.4580744 -389.56953 0 1667300 -389.56954 -389.56954 0.37716321 0.29497151 3.0202879 -2.1837698 -389.56954 0 1667400 -389.56954 -389.56954 1.5657094 3.3924129 0.11351048 1.1912049 -389.56954 0 1667500 -389.56955 -389.56955 -0.29991024 -0.30893505 -0.41907752 -0.17171816 -389.56955 0 1667600 -389.56955 -389.56955 -0.062876899 -0.039141051 -0.11627298 -0.033216666 -389.56955 0 1667700 -389.56955 -389.56955 -0.015470244 -0.01395753 -0.015393566 -0.017059635 -389.56955 0 1667800 -389.56955 -389.56955 -0.020523386 -0.034026378 -0.023159108 -0.0043846731 -389.56955 0 1667885 -389.56955 -389.56955 -0.00076969503 -0.00082747314 -0.00072466064 -0.00075695131 -389.56955 0 Loop time of 0.529603 on 1 procs for 778 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.568123007 -389.569545107 -389.569545107 Force two-norm initial, final = 0.413403 1.73223e-06 Force max component initial, final = 0.37584 9.82112e-07 Final line search alpha, max atom move = 1 9.82112e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43991 | 0.43991 | 0.43991 | 0.0 | 83.06 Neigh | 0.019187 | 0.019187 | 0.019187 | 0.0 | 3.62 Comm | 0.017375 | 0.017375 | 0.017375 | 0.0 | 3.28 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.13 Other | | 0.05233 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667885 -389.60407 -389.60407 -26.800736 26.57091 76.248037 -183.22116 -389.60407 0 1667900 -389.60434 -389.60434 61.947517 47.255992 31.868367 106.71819 -389.60434 0 1668000 -389.60441 -389.60441 -3.9364629 -9.9650862 -0.79148559 -1.052817 -389.60441 0 1668100 -389.60441 -389.60441 -0.51696351 -1.111346 -0.82789525 0.3883507 -389.60441 0 1668200 -389.60441 -389.60441 -0.36723009 -0.87835769 -0.46422645 0.24089386 -389.60441 0 1668300 -389.60441 -389.60441 -0.0067797178 -0.02104901 -0.015553455 0.016263311 -389.60441 0 1668400 -389.60441 -389.60441 -1.877902e-06 -2.4759518e-05 -4.0712694e-05 5.9838506e-05 -389.60441 0 1668500 -389.60441 -389.60441 -1.4816653e-05 -1.3925953e-05 -1.6373874e-06 -2.8886619e-05 -389.60441 0 1668600 -389.60441 -389.60441 3.4028229e-07 3.9272256e-07 2.9938911e-07 3.287352e-07 -389.60441 0 1668655 -389.60441 -389.60441 -2.8603153e-09 -8.4956168e-09 1.9093436e-09 -1.9946727e-09 -389.60441 0 Loop time of 0.536532 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.604067093 -389.604408652 -389.604408652 Force two-norm initial, final = 0.242389 1.38298e-11 Force max component initial, final = 0.217513 1.00843e-11 Final line search alpha, max atom move = 1 1.00843e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44514 | 0.44514 | 0.44514 | 0.0 | 82.97 Neigh | 0.018944 | 0.018944 | 0.018944 | 0.0 | 3.53 Comm | 0.017823 | 0.017823 | 0.017823 | 0.0 | 3.32 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.12 Other | | 0.0538 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14461 ave 14461 max 14461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14461 Ave neighs/atom = 124.664 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668655 -389.61148 -389.61148 19.866628 -9.7783973 81.77112 -12.392839 -389.61148 0 1668700 -389.61149 -389.61149 -0.10856765 -0.11430244 -0.11453107 -0.096869447 -389.61149 0 1668800 -389.61149 -389.61149 -0.0051626268 -0.0049609546 -0.0037405805 -0.0067863451 -389.61149 0 1668900 -389.61149 -389.61149 -6.010138e-05 -0.00010148779 1.7287305e-05 -9.610365e-05 -389.61149 0 1669000 -389.61149 -389.61149 7.205547e-08 3.3653589e-07 -1.9574869e-08 -1.0079461e-07 -389.61149 0 1669100 -389.61149 -389.61149 5.6100279e-09 3.6343579e-08 -7.4376622e-08 5.4863127e-08 -389.61149 0 1669112 -389.61149 -389.61149 9.1583274e-08 1.0439061e-07 1.0221213e-07 6.8147082e-08 -389.61149 0 Loop time of 0.301234 on 1 procs for 457 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 = -389.611484064 -389.61149203 -389.61149203 Force two-norm initial, final = 0.0990769 1.94388e-10 Force max component initial, final = 0.0970702 1.23929e-10 Final line search alpha, max atom move = 1 1.23929e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25901 | 0.25901 | 0.25901 | 0.0 | 85.98 Neigh | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.40 Comm | 0.0096464 | 0.0096464 | 0.0096464 | 0.0 | 3.20 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.13 Other | | 0.03089 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 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 : 1669112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669112 -389.5957 -389.5957 63.477586 -33.147048 89.985032 133.59477 -389.5957 0 1669200 -389.59592 -389.59592 -2.3404421 -1.7588195 -2.3471751 -2.9153317 -389.59592 0 1669300 -389.59592 -389.59592 -0.16469031 -0.021164449 -0.3085781 -0.1643284 -389.59592 0 1669400 -389.59592 -389.59592 -0.0052383284 -0.0099146127 -0.0014855847 -0.0043147879 -389.59592 0 1669500 -389.59592 -389.59592 -6.7896865e-06 2.4068904e-05 3.6307075e-05 -8.0745038e-05 -389.59592 0 1669600 -389.59592 -389.59592 -7.4641716e-08 -1.1443435e-06 6.7273944e-07 2.4767893e-07 -389.59592 0 1669700 -389.59592 -389.59592 1.4986948e-08 1.6318069e-08 1.3676009e-08 1.4966765e-08 -389.59592 0 1669732 -389.59592 -389.59592 7.1113796e-09 1.0684358e-08 1.1068277e-08 -4.1849648e-10 -389.59592 0 Loop time of 0.42405 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 = -389.595695301 -389.595918271 -389.595918271 Force two-norm initial, final = 0.201121 1.97806e-11 Force max component initial, final = 0.158594 1.31395e-11 Final line search alpha, max atom move = 1 1.31395e-11 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35891 | 0.35891 | 0.35891 | 0.0 | 84.64 Neigh | 0.0074599 | 0.0074599 | 0.0074599 | 0.0 | 1.76 Comm | 0.013698 | 0.013698 | 0.013698 | 0.0 | 3.23 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.13 Other | | 0.04329 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669732 -389.56359 -389.56359 75.753645 -80.104589 81.515004 225.85052 -389.56359 0 1669800 -389.56409 -389.56409 2.3804859 8.5208086 6.395568 -7.7749188 -389.56409 0 1669900 -389.5641 -389.5641 0.29780761 0.42821961 0.2414736 0.22372963 -389.5641 0 1670000 -389.5641 -389.5641 0.17682637 -0.12762628 0.62335671 0.034748675 -389.5641 0 1670100 -389.5641 -389.5641 -0.0011267506 0.021129276 0.023520636 -0.048030163 -389.5641 0 1670200 -389.5641 -389.5641 -6.0632847e-05 -4.4866707e-05 -3.7036124e-05 -9.9995711e-05 -389.5641 0 1670300 -389.5641 -389.5641 1.795069e-06 1.5161772e-07 8.4351434e-06 -3.201554e-06 -389.5641 0 1670400 -389.5641 -389.5641 4.5823163e-08 -1.1892343e-08 1.7043078e-07 -2.1068954e-08 -389.5641 0 1670416 -389.5641 -389.5641 -4.0636117e-08 4.200792e-07 -1.9785203e-08 -5.2220235e-07 -389.5641 0 Loop time of 0.484001 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 = -389.563589734 -389.56409925 -389.56409925 Force two-norm initial, final = 0.308865 7.9828e-10 Force max component initial, final = 0.268133 6.19888e-10 Final line search alpha, max atom move = 1 6.19888e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40403 | 0.40403 | 0.40403 | 0.0 | 83.48 Neigh | 0.015156 | 0.015156 | 0.015156 | 0.0 | 3.13 Comm | 0.015634 | 0.015634 | 0.015634 | 0.0 | 3.23 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.13 Other | | 0.04842 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670416 -389.52255 -389.52255 20.856605 -140.08075 27.382227 175.26834 -389.52255 0 1670500 -389.523 -389.523 -2.7066177 -5.1273329 1.6525083 -4.6450285 -389.523 0 1670600 -389.52301 -389.52301 2.2157141 2.6126072 2.112433 1.922102 -389.52301 0 1670700 -389.52301 -389.52301 0.77483761 0.83175217 0.3284739 1.1642868 -389.52301 0 1670800 -389.52301 -389.52301 -0.27179085 0.35253152 0.20267323 -1.3705773 -389.52301 0 1670900 -389.52301 -389.52301 0.0064977122 0.0080684537 0.0029115024 0.0085131805 -389.52301 0 1670971 -389.52301 -389.52301 -0.014014376 -0.014336852 -0.014578592 -0.013127684 -389.52301 0 Loop time of 0.405503 on 1 procs for 555 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 = -389.522549832 -389.523007905 -389.523007905 Force two-norm initial, final = 0.277125 2.91201e-05 Force max component initial, final = 0.2081 1.73104e-05 Final line search alpha, max atom move = 1 1.73104e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33724 | 0.33724 | 0.33724 | 0.0 | 83.17 Neigh | 0.01369 | 0.01369 | 0.01369 | 0.0 | 3.38 Comm | 0.013076 | 0.013076 | 0.013076 | 0.0 | 3.22 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.13 Other | | 0.04088 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670971 -389.56131 -389.56131 -65.595083 -1.3336332 23.76449 -219.21611 -389.56131 0 1671000 -389.56189 -389.56189 -4.2089642 0.61443889 -13.266295 0.024963561 -389.56189 0 1671100 -389.56192 -389.56192 0.085007158 1.1306678 -1.0098843 0.134238 -389.56192 0 1671200 -389.56192 -389.56192 -0.10361992 -0.58342021 0.045141304 0.22741916 -389.56192 0 1671300 -389.56192 -389.56192 -0.31388039 -0.55946763 -0.20562084 -0.17655271 -389.56192 0 1671400 -389.56192 -389.56192 0.00048013621 -0.0010105148 0.0006952577 0.0017556657 -389.56192 0 1671500 -389.56192 -389.56192 -3.3716043e-05 0.0014761679 -0.00039010319 -0.0011872128 -389.56192 0 1671600 -389.56192 -389.56192 -8.710131e-07 -1.1450105e-06 -7.0321853e-07 -7.6481027e-07 -389.56192 0 1671700 -389.56192 -389.56192 3.1708985e-07 2.6938673e-07 3.7433017e-07 3.0755265e-07 -389.56192 0 1671783 -389.56192 -389.56192 9.684443e-09 1.2305227e-08 8.6266818e-09 8.1214202e-09 -389.56192 0 Loop time of 0.58116 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.561314756 -389.56192326 -389.56192326 Force two-norm initial, final = 0.273673 2.18705e-11 Force max component initial, final = 0.260294 1.46097e-11 Final line search alpha, max atom move = 1 1.46097e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48437 | 0.48437 | 0.48437 | 0.0 | 83.35 Neigh | 0.018271 | 0.018271 | 0.018271 | 0.0 | 3.14 Comm | 0.018884 | 0.018884 | 0.018884 | 0.0 | 3.25 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.14 Other | | 0.05868 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671783 -389.52275 -389.52275 -32.568229 -227.17064 -2.6520192 132.11797 -389.52275 0 1671800 -389.52295 -389.52295 5.21193 5.3436877 5.3527541 4.9393482 -389.52295 0 1671900 -389.52298 -389.52298 0.99849463 1.1175714 1.3439475 0.53396502 -389.52298 0 1672000 -389.52298 -389.52298 0.094358889 0.19035545 -0.086504978 0.17922619 -389.52298 0 1672100 -389.52298 -389.52298 0.037452391 0.19750384 -0.11238087 0.027234202 -389.52298 0 1672200 -389.52298 -389.52298 0.13620175 0.16057473 0.10356794 0.14446257 -389.52298 0 1672300 -389.52298 -389.52298 0.003818865 0.0031271555 0.0050334059 0.0032960335 -389.52298 0 1672400 -389.52298 -389.52298 1.9434818e-05 -6.8552862e-06 3.0545055e-05 3.4614686e-05 -389.52298 0 1672427 -389.52298 -389.52298 -7.8861752e-05 -0.00020169329 3.1418333e-06 -3.8033795e-05 -389.52298 0 Loop time of 0.431396 on 1 procs for 644 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.522752817 -389.522981923 -389.522981923 Force two-norm initial, final = 0.314659 2.51498e-07 Force max component initial, final = 0.269716 2.39527e-07 Final line search alpha, max atom move = 1 2.39527e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36329 | 0.36329 | 0.36329 | 0.0 | 84.21 Neigh | 0.011108 | 0.011108 | 0.011108 | 0.0 | 2.57 Comm | 0.01367 | 0.01367 | 0.01367 | 0.0 | 3.17 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.13 Other | | 0.04261 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672427 -389.48409 -389.48409 -55.582462 -209.55613 -35.862087 78.670835 -389.48409 0 1672500 -389.48422 -389.48422 -0.8163594 -1.3644897 0.43906296 -1.5236515 -389.48422 0 1672600 -389.48422 -389.48422 -0.8106169 -0.97461691 -0.014883026 -1.4423508 -389.48422 0 1672700 -389.48422 -389.48422 -0.71713656 -1.2464614 -0.406318 -0.49863023 -389.48422 0 1672800 -389.48422 -389.48422 -0.7726471 -0.38456667 -0.48397084 -1.4494038 -389.48422 0 1672900 -389.48422 -389.48422 -0.00097864385 -0.0045101168 -0.0080109334 0.0095851186 -389.48422 0 1673000 -389.48422 -389.48422 -0.00029435899 -4.1401098e-05 -0.00049267163 -0.00034900424 -389.48422 0 1673100 -389.48422 -389.48422 -3.2801832e-07 -6.418169e-07 -3.5219503e-07 9.956973e-09 -389.48422 0 1673200 -389.48422 -389.48422 1.1379743e-07 2.2675172e-07 3.3106985e-07 -2.1642927e-07 -389.48422 0 1673270 -389.48422 -389.48422 -3.5863215e-09 -8.183685e-10 -4.4778333e-09 -5.4627628e-09 -389.48422 0 Loop time of 0.554248 on 1 procs for 843 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484091402 -389.48421705 -389.48421705 Force two-norm initial, final = 0.27127 1.56047e-11 Force max component initial, final = 0.248798 6.48429e-12 Final line search alpha, max atom move = 1 6.48429e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47786 | 0.47786 | 0.47786 | 0.0 | 86.22 Neigh | 0.0023415 | 0.0023415 | 0.0023415 | 0.0 | 0.42 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 3.09 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.13 Other | | 0.05608 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1673270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673270 -389.44897 -389.44897 8.2611952 -72.000213 -30.930766 127.71456 -389.44897 0 1673300 -389.44913 -389.44913 -2.3132384 0.37639087 -4.7999374 -2.5161687 -389.44913 0 1673400 -389.44915 -389.44915 1.2422697 0.58578741 2.757888 0.38313368 -389.44915 0 1673500 -389.44915 -389.44915 0.57950041 0.26337763 0.08816637 1.3869572 -389.44915 0 1673600 -389.44915 -389.44915 0.62981374 1.2030178 0.063339334 0.62308406 -389.44915 0 1673700 -389.44915 -389.44915 0.37578049 0.41762757 0.11135162 0.59836228 -389.44915 0 1673800 -389.44915 -389.44915 0.18451225 0.366608 -0.079288067 0.26621684 -389.44915 0 1673900 -389.44915 -389.44915 0.16406599 0.26321886 0.030900035 0.19807909 -389.44915 0 1674000 -389.44915 -389.44915 -0.044522454 -0.046619277 -0.048427872 -0.038520212 -389.44915 0 1674100 -389.44915 -389.44915 -0.00056071321 -0.0036245531 0.00067499511 0.0012674184 -389.44915 0 1674200 -389.44915 -389.44915 0.00047191916 0.00041701896 0.00050383742 0.00049490109 -389.44915 0 1674300 -389.44915 -389.44915 9.3457713e-08 1.3152481e-06 3.2110988e-06 -4.2459738e-06 -389.44915 0 1674400 -389.44915 -389.44915 -6.9957859e-08 -9.0051224e-08 -6.7455451e-08 -5.23669e-08 -389.44915 0 1674500 -389.44915 -389.44915 6.2904388e-09 3.4863172e-08 -1.5840971e-08 -1.5088398e-10 -389.44915 0 1674510 -389.44915 -389.44915 1.998416e-09 2.3181872e-09 2.752382e-09 9.2467873e-10 -389.44915 0 Loop time of 0.816876 on 1 procs for 1240 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 = -389.448970991 -389.449152886 -389.449152886 Force two-norm initial, final = 0.182629 7.96375e-12 Force max component initial, final = 0.151623 3.26798e-12 Final line search alpha, max atom move = 1 3.26798e-12 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69774 | 0.69774 | 0.69774 | 0.0 | 85.42 Neigh | 0.010967 | 0.010967 | 0.010967 | 0.0 | 1.34 Comm | 0.02561 | 0.02561 | 0.02561 | 0.0 | 3.14 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.13 Other | | 0.08127 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674510 -389.42243 -389.42243 107.18094 156.78431 -11.998428 176.75695 -389.42243 0 1674600 -389.42273 -389.42273 -0.37221044 0.031528947 -0.70244439 -0.44571587 -389.42273 0 1674700 -389.42274 -389.42274 0.36163162 0.24711534 0.51673928 0.32104023 -389.42274 0 1674800 -389.42274 -389.42274 -0.0097847419 0.0038817955 -0.00023070619 -0.033005315 -389.42274 0 1674900 -389.42274 -389.42274 -0.046563888 -0.044024877 -0.045877693 -0.049789094 -389.42274 0 1675000 -389.42274 -389.42274 0.00063359175 0.00059283211 0.00070944331 0.00059849983 -389.42274 0 1675100 -389.42274 -389.42274 8.0619519e-06 7.7058505e-06 9.7058887e-06 6.7741164e-06 -389.42274 0 1675200 -389.42274 -389.42274 2.7695324e-08 -1.1011667e-07 -1.290815e-07 3.2228414e-07 -389.42274 0 1675208 -389.42274 -389.42274 8.6293407e-09 1.1293683e-08 7.5414797e-09 7.0528589e-09 -389.42274 0 Loop time of 0.465678 on 1 procs for 698 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422434011 -389.422736961 -389.422736961 Force two-norm initial, final = 0.285122 3.53796e-11 Force max component initial, final = 0.209852 1.34078e-11 Final line search alpha, max atom move = 1 1.34078e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39296 | 0.39296 | 0.39296 | 0.0 | 84.38 Neigh | 0.011156 | 0.011156 | 0.011156 | 0.0 | 2.40 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 3.18 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.13 Other | | 0.04602 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675208 -389.40577 -389.40577 68.521142 97.224183 -26.432846 134.77209 -389.40577 0 1675300 -389.4059 -389.4059 -0.051895684 -0.66873864 1.2003978 -0.68734625 -389.4059 0 1675400 -389.4059 -389.4059 0.002995779 -0.094463241 0.11999391 -0.016543329 -389.4059 0 1675500 -389.4059 -389.4059 -0.0015535842 -0.029911552 -0.0090934267 0.034344226 -389.4059 0 1675600 -389.4059 -389.4059 -1.8554574e-05 -0.00016104871 -5.3655487e-05 0.00015904047 -389.4059 0 1675607 -389.4059 -389.4059 8.4608052e-05 -0.0040291191 0.0038795148 0.00040342844 -389.4059 0 Loop time of 0.291973 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 = energy tolerance Energy initial, next-to-last, final = -389.405769623 -389.405897462 -389.405897462 Force two-norm initial, final = 0.201601 6.6891e-06 Force max component initial, final = 0.16003 4.78418e-06 Final line search alpha, max atom move = 1 4.78418e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23887 | 0.23887 | 0.23887 | 0.0 | 81.81 Neigh | 0.014176 | 0.014176 | 0.014176 | 0.0 | 4.86 Comm | 0.0096509 | 0.0096509 | 0.0096509 | 0.0 | 3.31 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.12 Other | | 0.02883 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675607 -389.39271 -389.39271 19.958919 -27.09497 -17.230766 104.20249 -389.39271 0 1675700 -389.39277 -389.39277 0.28486431 0.25838941 0.3008136 0.2953899 -389.39277 0 1675800 -389.39277 -389.39277 0.11844811 -0.17554498 0.11914467 0.41174465 -389.39277 0 1675900 -389.39277 -389.39277 0.30270353 -0.016283101 0.44156295 0.48283075 -389.39277 0 1676000 -389.39277 -389.39277 -0.3595737 -0.49062391 -0.18360564 -0.40449155 -389.39277 0 1676100 -389.39277 -389.39277 0.0014136519 0.0021281267 0.0017799507 0.0003328782 -389.39277 0 1676200 -389.39277 -389.39277 0.0016767903 0.0062708457 9.8486802e-05 -0.0013389618 -389.39277 0 1676300 -389.39277 -389.39277 6.8103589e-05 0.00019909082 5.8585183e-05 -5.3365241e-05 -389.39277 0 1676354 -389.39277 -389.39277 8.2791182e-07 -6.8790857e-07 1.0103178e-06 2.1613263e-06 -389.39277 0 Loop time of 0.536647 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392712524 -389.392769916 -389.392769916 Force two-norm initial, final = 0.130162 2.75778e-08 Force max component initial, final = 0.123743 6.27426e-09 Final line search alpha, max atom move = 1 6.27426e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45418 | 0.45418 | 0.45418 | 0.0 | 84.63 Neigh | 0.0097544 | 0.0097544 | 0.0097544 | 0.0 | 1.82 Comm | 0.017161 | 0.017161 | 0.017161 | 0.0 | 3.20 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.13 Other | | 0.05475 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676354 -389.38154 -389.38154 7.7281599 -70.350555 -1.0692925 94.604327 -389.38154 0 1676400 -389.38159 -389.38159 -2.1526165 -6.6153629 8.1221648 -7.9646514 -389.38159 0 1676500 -389.38159 -389.38159 0.41358737 0.51814564 0.7637964 -0.041179916 -389.38159 0 1676600 -389.38159 -389.38159 0.075562085 0.16026121 0.034152393 0.032272652 -389.38159 0 1676700 -389.38159 -389.38159 0.11046551 0.197529 -0.032523523 0.16639105 -389.38159 0 1676800 -389.38159 -389.38159 -0.0013144922 0.026522488 -0.022461074 -0.0080048907 -389.38159 0 1676826 -389.38159 -389.38159 -0.0027497377 -0.0013162658 -0.0064733608 -0.00045958664 -389.38159 0 Loop time of 0.336224 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381542883 -389.381591434 -389.381591434 Force two-norm initial, final = 0.140472 7.98522e-06 Force max component initial, final = 0.112349 7.68775e-06 Final line search alpha, max atom move = 1 7.68775e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28404 | 0.28404 | 0.28404 | 0.0 | 84.48 Neigh | 0.0055928 | 0.0055928 | 0.0055928 | 0.0 | 1.66 Comm | 0.011797 | 0.011797 | 0.011797 | 0.0 | 3.51 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.13 Other | | 0.03426 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676826 -389.3782 -389.3782 -34.850793 -156.08826 -6.1900778 57.725958 -389.3782 0 1676900 -389.37826 -389.37826 -0.87302865 -2.1420529 0.24533594 -0.72236904 -389.37826 0 1677000 -389.37826 -389.37826 -0.28370305 -0.32363874 -0.33666282 -0.19080757 -389.37826 0 1677100 -389.37826 -389.37826 -0.0097224839 -0.0078713754 0.0094675571 -0.030763634 -389.37826 0 1677200 -389.37826 -389.37826 -0.0071327058 -0.0065939886 -0.0075842803 -0.0072198486 -389.37826 0 1677300 -389.37826 -389.37826 -0.0015654929 -0.0012074194 -0.0021862125 -0.0013028468 -389.37826 0 1677400 -389.37826 -389.37826 -1.2624808e-07 5.1760748e-07 -3.1740674e-06 2.2777156e-06 -389.37826 0 1677478 -389.37826 -389.37826 -1.5753628e-07 -1.3058187e-07 -4.993226e-07 1.5729564e-07 -389.37826 0 Loop time of 0.42003 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378200345 -389.378260365 -389.378260365 Force two-norm initial, final = 0.199073 6.46324e-10 Force max component initial, final = 0.185368 5.92943e-10 Final line search alpha, max atom move = 1 5.92943e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36096 | 0.36096 | 0.36096 | 0.0 | 85.94 Neigh | 0.0044336 | 0.0044336 | 0.0044336 | 0.0 | 1.06 Comm | 0.013002 | 0.013002 | 0.013002 | 0.0 | 3.10 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.13 Other | | 0.04098 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677478 -389.38502 -389.38502 21.07379 -28.729914 5.3612334 86.590052 -389.38502 0 1677500 -389.38508 -389.38508 0.21070985 1.4168749 1.5864717 -2.3712171 -389.38508 0 1677600 -389.38509 -389.38509 -0.10634127 0.19957627 0.40350986 -0.92210994 -389.38509 0 1677700 -389.38509 -389.38509 -0.38575135 -0.56790178 0.15401627 -0.74336853 -389.38509 0 1677800 -389.38509 -389.38509 0.047133473 0.039807192 0.05782216 0.043771068 -389.38509 0 1677900 -389.38509 -389.38509 -1.4155251e-05 0.00018031288 -0.0001321343 -9.0644332e-05 -389.38509 0 1678000 -389.38509 -389.38509 -8.3681569e-07 2.8148343e-06 2.0898228e-06 -7.4151042e-06 -389.38509 0 1678100 -389.38509 -389.38509 1.1401393e-09 -7.167399e-08 2.8079984e-08 4.7014423e-08 -389.38509 0 1678165 -389.38509 -389.38509 4.584098e-08 8.3940943e-08 2.5174947e-08 2.8407052e-08 -389.38509 0 Loop time of 0.469308 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385024945 -389.385089046 -389.385089046 Force two-norm initial, final = 0.111458 1.10724e-10 Force max component initial, final = 0.102829 9.96931e-11 Final line search alpha, max atom move = 1 9.96931e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39847 | 0.39847 | 0.39847 | 0.0 | 84.91 Neigh | 0.0095596 | 0.0095596 | 0.0095596 | 0.0 | 2.04 Comm | 0.01465 | 0.01465 | 0.01465 | 0.0 | 3.12 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.14 Other | | 0.04585 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678165 -389.39797 -389.39797 101.82829 147.15141 15.273862 143.05961 -389.39797 0 1678200 -389.39807 -389.39807 40.78087 29.259125 39.988256 53.095231 -389.39807 0 1678300 -389.39809 -389.39809 -0.41343782 -1.0087133 -0.35691998 0.12531979 -389.39809 0 1678400 -389.39809 -389.39809 -0.096070651 -0.054600557 -0.10505225 -0.12855915 -389.39809 0 1678500 -389.39809 -389.39809 -0.026542472 -0.050931488 -0.012277404 -0.016418524 -389.39809 0 1678600 -389.39809 -389.39809 -0.025703756 -0.020888351 -0.031412838 -0.024810079 -389.39809 0 1678700 -389.39809 -389.39809 -0.00033318305 -0.002091364 0.0012421803 -0.00015036542 -389.39809 0 1678800 -389.39809 -389.39809 -8.7613176e-05 -5.1132371e-05 -0.00013284468 -7.8862483e-05 -389.39809 0 1678801 -389.39809 -389.39809 0.00023880702 0.00085644751 -0.0001907163 5.0689864e-05 -389.39809 0 Loop time of 0.446864 on 1 procs for 636 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397969624 -389.398086535 -389.398086535 Force two-norm initial, final = 0.245306 1.06242e-06 Force max component initial, final = 0.174754 1.01712e-06 Final line search alpha, max atom move = 1 1.01712e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3761 | 0.3761 | 0.3761 | 0.0 | 84.16 Neigh | 0.011664 | 0.011664 | 0.011664 | 0.0 | 2.61 Comm | 0.014265 | 0.014265 | 0.014265 | 0.0 | 3.19 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.14 Other | | 0.04407 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678801 -389.41409 -389.41409 147.70191 214.32173 18.219616 210.56438 -389.41409 0 1678900 -389.41435 -389.41435 14.004413 16.667947 8.325516 17.019776 -389.41435 0 1679000 -389.41436 -389.41436 0.088997242 -0.12926968 0.41054496 -0.014283552 -389.41436 0 1679100 -389.41436 -389.41436 0.15491793 0.36527762 0.0078697915 0.091606391 -389.41436 0 1679200 -389.41436 -389.41436 0.015599216 0.027080519 -0.051141374 0.070858504 -389.41436 0 1679300 -389.41436 -389.41436 -0.0056726215 -0.0050975208 -0.0070406235 -0.0048797201 -389.41436 0 1679400 -389.41436 -389.41436 1.1607583e-05 1.6423468e-05 1.3538099e-05 4.8611832e-06 -389.41436 0 1679500 -389.41436 -389.41436 -7.0937097e-09 -1.2380587e-08 6.0707005e-08 -6.9607548e-08 -389.41436 0 1679600 -389.41436 -389.41436 9.2713339e-09 -6.5846302e-08 9.3338527e-08 3.2177735e-10 -389.41436 0 1679700 -389.41436 -389.41436 1.7770803e-08 3.1005816e-08 6.443327e-09 1.5863265e-08 -389.41436 0 1679759 -389.41436 -389.41436 1.3635231e-09 2.0492973e-09 1.0090156e-09 1.0322563e-09 -389.41436 0 Loop time of 0.645393 on 1 procs for 958 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41408632 -389.414356287 -389.414356287 Force two-norm initial, final = 0.358393 3.50566e-12 Force max component initial, final = 0.254559 2.43413e-12 Final line search alpha, max atom move = 1 2.43413e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5467 | 0.5467 | 0.5467 | 0.0 | 84.71 Neigh | 0.014219 | 0.014219 | 0.014219 | 0.0 | 2.20 Comm | 0.020235 | 0.020235 | 0.020235 | 0.0 | 3.14 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.13 Other | | 0.06327 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679759 -389.43106 -389.43106 151.83008 157.24533 25.601678 272.64323 -389.43106 0 1679800 -389.43144 -389.43144 -11.26296 -5.1335963 -12.993155 -15.66213 -389.43144 0 1679900 -389.43155 -389.43155 3.0311984 3.371404 3.3873858 2.3348053 -389.43155 0 1680000 -389.43155 -389.43155 -0.69647644 -0.52315933 -0.7968219 -0.76944811 -389.43155 0 1680100 -389.43155 -389.43155 0.40076641 0.16843221 0.36840492 0.66546209 -389.43155 0 1680200 -389.43155 -389.43155 0.0067096025 0.010662113 0.0092145229 0.0002521717 -389.43155 0 1680300 -389.43155 -389.43155 -3.3173438e-06 3.0633775e-08 -6.0273169e-05 5.0290504e-05 -389.43155 0 1680400 -389.43155 -389.43155 -2.6145115e-08 -4.090392e-06 2.5694459e-06 1.4425108e-06 -389.43155 0 1680500 -389.43155 -389.43155 8.4073339e-08 1.3816297e-07 1.1761158e-07 -3.5545322e-09 -389.43155 0 1680521 -389.43155 -389.43155 -6.9346912e-08 1.9800523e-07 -4.7629209e-07 7.0246125e-08 -389.43155 0 Loop time of 0.552942 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43105845 -389.431554092 -389.431554092 Force two-norm initial, final = 0.376499 6.31181e-10 Force max component initial, final = 0.323899 5.66071e-10 Final line search alpha, max atom move = 1 5.66071e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4475 | 0.4475 | 0.4475 | 0.0 | 80.93 Neigh | 0.033809 | 0.033809 | 0.033809 | 0.0 | 6.11 Comm | 0.018267 | 0.018267 | 0.018267 | 0.0 | 3.30 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.13 Other | | 0.0525 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680521 -389.44711 -389.44711 125.80008 82.133453 26.302737 268.96404 -389.44711 0 1680600 -389.44767 -389.44767 5.868174 19.12062 9.2529874 -10.769086 -389.44767 0 1680700 -389.4477 -389.4477 -0.42489177 -0.50646147 -0.36220831 -0.40600554 -389.4477 0 1680800 -389.4477 -389.4477 0.54591109 0.48545295 0.50237544 0.64990488 -389.4477 0 1680900 -389.4477 -389.4477 0.36675741 0.71503067 0.048421096 0.33682046 -389.4477 0 1681000 -389.4477 -389.4477 0.0062219857 0.028128407 -0.020886051 0.011423601 -389.4477 0 1681100 -389.4477 -389.4477 0.049050316 0.15885385 -0.046671966 0.034969064 -389.4477 0 1681200 -389.4477 -389.4477 0.0045836135 0.045033556 0.0096770671 -0.040959782 -389.4477 0 1681300 -389.4477 -389.4477 -0.00016644587 0.00055090988 0.0014503465 -0.002500594 -389.4477 0 1681374 -389.4477 -389.4477 -1.1164465e-05 0.0001093213 -0.00013797165 -4.8430434e-06 -389.4477 0 Loop time of 0.618231 on 1 procs for 853 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447112339 -389.447702598 -389.447702598 Force two-norm initial, final = 0.337068 5.14578e-07 Force max component initial, final = 0.319613 1.64021e-07 Final line search alpha, max atom move = 1 1.64021e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51011 | 0.51011 | 0.51011 | 0.0 | 82.51 Neigh | 0.025343 | 0.025343 | 0.025343 | 0.0 | 4.10 Comm | 0.020577 | 0.020577 | 0.020577 | 0.0 | 3.33 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.13 Other | | 0.06124 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681374 -389.45785 -389.45785 -36.417626 -36.903833 5.1417715 -77.490816 -389.45785 0 1681400 -389.45792 -389.45792 -5.1548123 -5.6614186 -5.2228442 -4.5801741 -389.45792 0 1681500 -389.45793 -389.45793 -2.4773572 -2.9255588 -2.9522575 -1.5542553 -389.45793 0 1681600 -389.45793 -389.45793 -2.1295272 -3.0342086 -1.8649012 -1.489472 -389.45793 0 1681700 -389.45794 -389.45794 -1.5561428 -1.0086651 -1.6034284 -2.0563348 -389.45794 0 1681800 -389.45794 -389.45794 -0.0012739908 -0.0065169687 0.00083089252 0.0018641039 -389.45794 0 1681900 -389.45794 -389.45794 0.00053697897 0.00057966698 0.00053257988 0.00049869004 -389.45794 0 1682000 -389.45794 -389.45794 -4.2648269e-05 -4.1715205e-05 -4.5688509e-05 -4.0541092e-05 -389.45794 0 1682093 -389.45794 -389.45794 -3.0464534e-08 3.9358388e-07 -1.4195212e-07 -3.4302536e-07 -389.45794 0 Loop time of 0.500457 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457850551 -389.457939233 -389.457939233 Force two-norm initial, final = 0.104003 6.80257e-10 Force max component initial, final = 0.0921087 4.67792e-10 Final line search alpha, max atom move = 1 4.67792e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42406 | 0.42406 | 0.42406 | 0.0 | 84.73 Neigh | 0.0096753 | 0.0096753 | 0.0096753 | 0.0 | 1.93 Comm | 0.015892 | 0.015892 | 0.015892 | 0.0 | 3.18 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.13 Other | | 0.05005 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682093 -389.4571 -389.4571 -19.195586 -22.039472 5.4293932 -40.976678 -389.4571 0 1682100 -389.45711 -389.45711 0.67450631 0.64871892 -3.1022685 4.4770685 -389.45711 0 1682200 -389.45712 -389.45712 -0.64859712 -0.45853508 -0.81547654 -0.67177976 -389.45712 0 1682300 -389.45712 -389.45712 -0.62218943 -0.59091599 -0.265156 -1.0104963 -389.45712 0 1682400 -389.45712 -389.45712 -0.15448149 -0.034666513 -0.023242583 -0.40553539 -389.45712 0 1682500 -389.45712 -389.45712 0.082760581 0.1015559 0.049141676 0.097584162 -389.45712 0 1682600 -389.45712 -389.45712 0.001808795 0.0033475138 -0.00089646452 0.0029753357 -389.45712 0 1682624 -389.45712 -389.45712 0.00041616018 0.00035664168 0.00055073395 0.00034110489 -389.45712 0 Loop time of 0.363017 on 1 procs for 531 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457101863 -389.457116997 -389.457116997 Force two-norm initial, final = 0.0559246 1.40886e-06 Force max component initial, final = 0.0487022 6.5452e-07 Final line search alpha, max atom move = 1 6.5452e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31116 | 0.31116 | 0.31116 | 0.0 | 85.71 Neigh | 0.0033889 | 0.0033889 | 0.0033889 | 0.0 | 0.93 Comm | 0.01122 | 0.01122 | 0.01122 | 0.0 | 3.09 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.12 Other | | 0.0367 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682624 -389.43933 -389.43933 -174.97376 -139.0287 -24.679732 -361.21283 -389.43933 0 1682700 -389.44019 -389.44019 -8.0690211 -14.467486 -2.6553248 -7.0842525 -389.44019 0 1682800 -389.44024 -389.44024 0.65465199 0.56096538 0.66322733 0.73976326 -389.44024 0 1682900 -389.44024 -389.44024 0.19721506 0.39571349 -0.14474294 0.34067465 -389.44024 0 1683000 -389.44024 -389.44024 -0.0035953514 -0.033948792 0.027289485 -0.0041267476 -389.44024 0 1683100 -389.44024 -389.44024 -0.00035313887 0.00046351498 -0.00040652765 -0.0011164039 -389.44024 0 1683200 -389.44024 -389.44024 0.00011989525 0.00013398122 0.00016928204 5.642249e-05 -389.44024 0 1683300 -389.44024 -389.44024 0.00013100214 0.00013643251 0.00013985327 0.00011672064 -389.44024 0 1683339 -389.44024 -389.44024 -1.285936e-06 2.9112084e-05 -8.1692314e-06 -2.4800661e-05 -389.44024 0 Loop time of 0.522943 on 1 procs for 715 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439333653 -389.440240257 -389.440240257 Force two-norm initial, final = 0.462789 4.66976e-08 Force max component initial, final = 0.429296 3.45869e-08 Final line search alpha, max atom move = 1 3.45869e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43367 | 0.43367 | 0.43367 | 0.0 | 82.93 Neigh | 0.020335 | 0.020335 | 0.020335 | 0.0 | 3.89 Comm | 0.016743 | 0.016743 | 0.016743 | 0.0 | 3.20 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.12 Other | | 0.05138 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683339 -389.39997 -389.39997 -93.104242 -127.85423 -25.496549 -125.96195 -389.39997 0 1683400 -389.40016 -389.40016 -1.8936082 -0.069782335 -3.016729 -2.5943133 -389.40016 0 1683500 -389.40017 -389.40017 -0.43788345 -0.19669431 -0.6913016 -0.42565443 -389.40017 0 1683600 -389.40017 -389.40017 -0.60136198 -1.0386253 -0.23713957 -0.52832111 -389.40017 0 1683700 -389.40017 -389.40017 -1.1561611 -1.2045877 -1.7541132 -0.50978229 -389.40017 0 1683800 -389.40017 -389.40017 0.17841601 0.22879986 0.20131575 0.10513242 -389.40017 0 1683900 -389.40017 -389.40017 0.024989153 0.068011293 0.022863097 -0.015906931 -389.40017 0 1684000 -389.40017 -389.40017 0.007527971 0.010349455 -0.004713736 0.016948195 -389.40017 0 1684100 -389.40017 -389.40017 -4.5543153e-06 1.5242972e-05 -1.1559002e-05 -1.7346916e-05 -389.40017 0 1684200 -389.40017 -389.40017 -1.4001404e-06 -1.2880204e-06 -1.6944599e-06 -1.2179408e-06 -389.40017 0 1684300 -389.40017 -389.40017 2.7295939e-09 1.6295266e-08 9.8873563e-09 -1.7993841e-08 -389.40017 0 1684352 -389.40017 -389.40017 8.1981255e-09 7.882921e-09 7.4516149e-09 9.2598405e-09 -389.40017 0 Loop time of 0.688881 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399970612 -389.400167481 -389.400167481 Force two-norm initial, final = 0.220983 1.70863e-11 Force max component initial, final = 0.151904 1.10014e-11 Final line search alpha, max atom move = 1 1.10014e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58948 | 0.58948 | 0.58948 | 0.0 | 85.57 Neigh | 0.0085952 | 0.0085952 | 0.0085952 | 0.0 | 1.25 Comm | 0.02144 | 0.02144 | 0.02144 | 0.0 | 3.11 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.13 Other | | 0.06828 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684352 -389.32995 -389.32995 56.30284 -44.747872 -23.137227 236.79362 -389.32995 0 1684400 -389.33155 -389.33155 -1.7527885 -1.6033796 -4.7230516 1.0680657 -389.33155 0 1684500 -389.33159 -389.33159 -0.30249165 -0.60148912 -0.70861572 0.4026299 -389.33159 0 1684600 -389.33159 -389.33159 -0.051517724 -0.06598451 -0.046307218 -0.042261445 -389.33159 0 1684700 -389.33159 -389.33159 0.00047894368 0.0020313935 -0.0014118078 0.00081724533 -389.33159 0 1684800 -389.33159 -389.33159 1.6945107e-06 -5.2141396e-05 7.261389e-05 -1.5388962e-05 -389.33159 0 1684900 -389.33159 -389.33159 3.2319476e-07 1.4162411e-06 -9.9644137e-07 5.4978451e-07 -389.33159 0 1685000 -389.33159 -389.33159 -3.460077e-09 -3.7868862e-08 1.3859527e-08 1.3629104e-08 -389.33159 0 1685019 -389.33159 -389.33159 1.2499925e-10 4.6047331e-09 -4.3390102e-09 1.0927481e-10 -389.33159 0 Loop time of 0.472089 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329949022 -389.331586165 -389.331586165 Force two-norm initial, final = 0.325284 1.38511e-11 Force max component initial, final = 0.2813 5.4718e-12 Final line search alpha, max atom move = 1 5.4718e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39359 | 0.39359 | 0.39359 | 0.0 | 83.37 Neigh | 0.01697 | 0.01697 | 0.01697 | 0.0 | 3.59 Comm | 0.014976 | 0.014976 | 0.014976 | 0.0 | 3.17 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04585 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685019 -389.23471 -389.23471 201.05184 59.828141 14.772489 528.55489 -389.23471 0 1685100 -389.23919 -389.23919 16.807383 9.004519 37.966401 3.4512289 -389.23919 0 1685200 -389.23924 -389.23924 0.23098074 0.97134083 0.24600402 -0.52440262 -389.23924 0 1685300 -389.23924 -389.23924 0.3248446 0.80123826 -0.46406137 0.63735691 -389.23924 0 1685400 -389.23924 -389.23924 -0.20694331 -0.33233614 -0.11818809 -0.1703057 -389.23924 0 1685500 -389.23924 -389.23924 -0.046605109 -0.07564122 -0.026150265 -0.038023841 -389.23924 0 1685600 -389.23924 -389.23924 -0.030734983 -0.077746256 -0.038455493 0.0239968 -389.23924 0 1685695 -389.23924 -389.23924 0.0088302935 -0.001507398 0.013267182 0.014731096 -389.23924 0 Loop time of 0.501213 on 1 procs for 676 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234709538 -389.239242473 -389.239242473 Force two-norm initial, final = 0.676676 3.74738e-05 Force max component initial, final = 0.627963 1.74989e-05 Final line search alpha, max atom move = 1 1.74989e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40405 | 0.40405 | 0.40405 | 0.0 | 80.61 Neigh | 0.032257 | 0.032257 | 0.032257 | 0.0 | 6.44 Comm | 0.01662 | 0.01662 | 0.01662 | 0.0 | 3.32 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.13 Other | | 0.04755 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685695 -389.12599 -389.12599 332.07298 181.011 73.26397 741.94398 -389.12599 0 1685700 -389.13086 -389.13086 -27.44701 -228.1712 -323.62333 469.4535 -389.13086 0 1685800 -389.13367 -389.13367 2.5697058 2.1824113 1.2364151 4.290291 -389.13367 0 1685900 -389.13371 -389.13371 -0.080923591 -0.040460322 -0.12088665 -0.081423802 -389.13371 0 1686000 -389.13371 -389.13371 -0.07577633 -0.055292133 -0.11556425 -0.056472609 -389.13371 0 1686100 -389.13371 -389.13371 -0.0083297027 -0.10392057 0.14321907 -0.064287616 -389.13371 0 1686108 -389.13371 -389.13371 0.0018076609 -0.0027308761 0.002851951 0.0053019076 -389.13371 0 Loop time of 0.332452 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.125994214 -389.133714216 -389.133714216 Force two-norm initial, final = 0.961032 2.07422e-05 Force max component initial, final = 0.881769 6.30048e-06 Final line search alpha, max atom move = 1 6.30048e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25207 | 0.25207 | 0.25207 | 0.0 | 75.82 Neigh | 0.038354 | 0.038354 | 0.038354 | 0.0 | 11.54 Comm | 0.011738 | 0.011738 | 0.011738 | 0.0 | 3.53 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.11 Other | | 0.02982 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686108 -389.01573 -389.01573 366.0767 223.15197 85.274691 789.80343 -389.01573 0 1686200 -389.02359 -389.02359 -5.9966608 -9.7517058 -10.795576 2.5572995 -389.02359 0 1686300 -389.02363 -389.02363 -3.8247141 -5.3461786 -3.0738062 -3.0541573 -389.02363 0 1686400 -389.02363 -389.02363 0.56520699 0.69487269 0.1175838 0.88316449 -389.02363 0 1686500 -389.02363 -389.02363 -0.0065288178 -0.20022244 0.090261 0.090374989 -389.02363 0 1686600 -389.02363 -389.02363 -0.034131143 -0.0044897419 -0.085831398 -0.01207229 -389.02363 0 1686617 -389.02363 -389.02363 0.018428786 0.019629754 0.016940198 0.018716406 -389.02363 0 Loop time of 0.386628 on 1 procs for 509 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015725487 -389.023629345 -389.023629345 Force two-norm initial, final = 1.03291 3.92342e-05 Force max component initial, final = 0.939179 2.33556e-05 Final line search alpha, max atom move = 1 2.33556e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30234 | 0.30234 | 0.30234 | 0.0 | 78.20 Neigh | 0.033434 | 0.033434 | 0.033434 | 0.0 | 8.65 Comm | 0.014065 | 0.014065 | 0.014065 | 0.0 | 3.64 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.12 Other | | 0.03622 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 90 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686617 -388.90293 -388.90293 424.52916 292.13421 118.83807 862.61521 -388.90293 0 1686700 -388.91238 -388.91238 14.171743 25.675459 4.2728403 12.566929 -388.91238 0 1686800 -388.91246 -388.91246 -0.25473413 0.31330163 -0.72427083 -0.35323318 -388.91246 0 1686900 -388.91246 -388.91246 0.36694392 0.76354214 -0.61586312 0.95315275 -388.91246 0 1687000 -388.91246 -388.91246 -0.35691949 -0.46844478 -0.27654617 -0.32576753 -388.91246 0 1687100 -388.91246 -388.91246 0.010379543 0.060907278 -0.0053138033 -0.024454846 -388.91246 0 1687200 -388.91246 -388.91246 0.13592976 0.0066291658 0.22936466 0.17179546 -388.91246 0 1687300 -388.91246 -388.91246 -0.017080593 -0.025534225 -0.033890323 0.0081827711 -388.91246 0 1687400 -388.91246 -388.91246 -0.0040736158 -0.0041961057 -0.0041611879 -0.003863554 -388.91246 0 1687405 -388.91246 -388.91246 0.0089029863 0.01728251 0.0060086672 0.003417782 -388.91246 0 Loop time of 0.546043 on 1 procs for 788 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.902933378 -388.912459516 -388.912459516 Force two-norm initial, final = 1.14475 2.25868e-05 Force max component initial, final = 1.02626 2.05745e-05 Final line search alpha, max atom move = 1 2.05745e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45208 | 0.45208 | 0.45208 | 0.0 | 82.79 Neigh | 0.02183 | 0.02183 | 0.02183 | 0.0 | 4.00 Comm | 0.01797 | 0.01797 | 0.01797 | 0.0 | 3.29 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.12 Other | | 0.05334 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687405 -388.79846 -388.79846 452.17097 318.02203 141.97576 896.51513 -388.79846 0 1687500 -388.80912 -388.80912 21.939978 36.56679 9.8424636 19.410682 -388.80912 0 1687600 -388.80921 -388.80921 0.45114492 0.4921844 0.5890431 0.27220727 -388.80921 0 1687700 -388.80921 -388.80921 -0.28281823 0.075268678 0.58984082 -1.5135642 -388.80921 0 1687800 -388.80921 -388.80921 0.18393688 0.12671897 0.22362899 0.20146269 -388.80921 0 1687900 -388.80921 -388.80921 -0.00029369275 -0.00211857 0.003317282 -0.0020797903 -388.80921 0 1687983 -388.80921 -388.80921 -0.00035233242 -0.00031307327 -0.00032591729 -0.0004180067 -388.80921 0 Loop time of 0.451485 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.798455351 -388.809213816 -388.809213816 Force two-norm initial, final = 1.19432 7.39506e-07 Force max component initial, final = 1.06727 4.97628e-07 Final line search alpha, max atom move = 1 4.97628e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3571 | 0.3571 | 0.3571 | 0.0 | 79.09 Neigh | 0.033936 | 0.033936 | 0.033936 | 0.0 | 7.52 Comm | 0.015494 | 0.015494 | 0.015494 | 0.0 | 3.43 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.12 Other | | 0.04434 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 93 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687983 -388.70739 -388.70739 467.17581 351.61148 171.10517 878.81079 -388.70739 0 1688000 -388.71781 -388.71781 44.943788 88.65686 15.235858 30.938646 -388.71781 0 1688100 -388.71958 -388.71958 4.9221851 15.339851 -6.5480473 5.9747515 -388.71958 0 1688200 -388.71993 -388.71993 -0.28901727 -0.8497207 -0.97162253 0.95429141 -388.71993 0 1688300 -388.71993 -388.71993 -0.014298723 -0.028216991 0.053081525 -0.067760702 -388.71993 0 1688400 -388.71993 -388.71993 -0.012378164 0.09995602 -0.15584039 0.018749879 -388.71993 0 1688500 -388.71993 -388.71993 0.13781899 0.15532492 0.10175616 0.15637589 -388.71993 0 1688600 -388.71993 -388.71993 -0.022421776 -0.0078211699 -0.037342315 -0.022101843 -388.71993 0 1688700 -388.71993 -388.71993 0.0031744806 0.0039249451 0.0017381506 0.0038603462 -388.71993 0 1688800 -388.71993 -388.71993 9.6029416e-07 2.070579e-05 -3.4490489e-05 1.6665581e-05 -388.71993 0 1688900 -388.71993 -388.71993 -1.0225525e-07 -2.3988978e-07 3.1686699e-08 -9.8562686e-08 -388.71993 0 1689000 -388.71993 -388.71993 3.3564468e-08 8.4997911e-08 -1.2447944e-08 2.8143437e-08 -388.71993 0 1689077 -388.71993 -388.71993 -4.9245189e-09 -4.0748792e-09 -7.7226258e-09 -2.9760517e-09 -388.71993 0 Loop time of 0.762029 on 1 procs for 1094 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.70739058 -388.719932577 -388.719932577 Force two-norm initial, final = 1.19058 1.20019e-11 Force max component initial, final = 1.04697 9.20919e-12 Final line search alpha, max atom move = 1 9.20919e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62062 | 0.62062 | 0.62062 | 0.0 | 81.44 Neigh | 0.04197 | 0.04197 | 0.04197 | 0.0 | 5.51 Comm | 0.025403 | 0.025403 | 0.025403 | 0.0 | 3.33 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.13 Other | | 0.07289 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689077 -388.64136 -388.64136 452.46949 396.94319 212.46044 748.00485 -388.64136 0 1689100 -388.65201 -388.65201 -22.861652 -39.810368 9.4422928 -38.216882 -388.65201 0 1689200 -388.65609 -388.65609 -46.139639 -6.3022822 -79.90539 -52.211244 -388.65609 0 1689300 -388.65664 -388.65664 3.4875702 6.8669059 5.0140359 -1.4182311 -388.65664 0 1689400 -388.65666 -388.65666 1.933608 1.6664537 0.14897982 3.9853904 -388.65666 0 1689500 -388.65667 -388.65667 -1.4898761 -1.6784205 -1.181475 -1.6097329 -388.65667 0 1689600 -388.65667 -388.65667 1.2700326 1.5655108 1.1533504 1.0912366 -388.65667 0 1689700 -388.65667 -388.65667 -0.062814716 -0.081915962 -0.1278293 0.021301118 -388.65667 0 1689800 -388.65667 -388.65667 0.00029354671 0.000194587 0.00047971224 0.00020634089 -388.65667 0 1689900 -388.65667 -388.65667 8.0316044e-07 7.9095039e-07 7.6623568e-07 8.5229524e-07 -388.65667 0 Loop time of 0.640052 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.641355614 -388.656673331 -388.656673331 Force two-norm initial, final = 1.07827 2.70511e-09 Force max component initial, final = 0.892021 1.01611e-09 Final line search alpha, max atom move = 1 1.01611e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50435 | 0.50435 | 0.50435 | 0.0 | 78.80 Neigh | 0.050782 | 0.050782 | 0.050782 | 0.0 | 7.93 Comm | 0.022076 | 0.022076 | 0.022076 | 0.0 | 3.45 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.12 Other | | 0.06193 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689900 -388.60935 -388.60935 289.75526 340.016 95.671829 433.57795 -388.60935 0 1690000 -388.62076 -388.62076 -44.922842 -44.514862 -95.960484 5.7068195 -388.62076 0 1690100 -388.62123 -388.62123 -2.5663882 -2.4750785 -2.8085462 -2.41554 -388.62123 0 1690200 -388.62127 -388.62127 0.60597761 3.002692 -1.546458 0.36169876 -388.62127 0 1690300 -388.62127 -388.62127 -0.093731708 -0.32419161 0.023474146 0.01952234 -388.62127 0 1690400 -388.62127 -388.62127 -0.21871644 -0.26869647 -0.46144991 0.073997046 -388.62127 0 1690500 -388.62127 -388.62127 -0.18505005 -0.058938928 -0.29910809 -0.19710314 -388.62127 0 1690600 -388.62127 -388.62127 -0.036366012 0.0082232853 -0.035991296 -0.081330026 -388.62127 0 1690700 -388.62127 -388.62127 0.00094242604 0.0011764044 0.00052797162 0.0011229022 -388.62127 0 1690800 -388.62127 -388.62127 7.8930521e-06 -1.0317066e-05 4.053653e-05 -6.540308e-06 -388.62127 0 1690900 -388.62127 -388.62127 4.9753795e-07 4.559353e-07 7.1779667e-07 3.1888187e-07 -388.62127 0 1691000 -388.62127 -388.62127 -6.6852448e-08 -8.0386012e-10 -9.2365705e-08 -1.0738778e-07 -388.62127 0 1691022 -388.62127 -388.62127 -1.1762601e-09 -4.5612505e-09 -5.1895659e-09 6.2220362e-09 -388.62127 0 Loop time of 0.820905 on 1 procs for 1122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609351539 -388.621268927 -388.621268927 Force two-norm initial, final = 0.697085 1.66238e-11 Force max component initial, final = 0.517838 7.42911e-12 Final line search alpha, max atom move = 1 7.42911e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65153 | 0.65153 | 0.65153 | 0.0 | 79.37 Neigh | 0.062232 | 0.062232 | 0.062232 | 0.0 | 7.58 Comm | 0.028333 | 0.028333 | 0.028333 | 0.0 | 3.45 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.12 Other | | 0.07762 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14168 Ave neighs/atom = 122.138 Neighbor list builds = 184 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691022 -388.59864 -388.59864 351.94621 409.98513 118.71785 527.13565 -388.59864 0 1691100 -388.61376 -388.61376 -0.11500176 -16.946919 46.266877 -29.664963 -388.61376 0 1691200 -388.61737 -388.61737 -1.2482763 -3.4129861 0.51186557 -0.84370821 -388.61737 0 1691300 -388.61747 -388.61747 2.7395085 2.2624045 4.2090726 1.7470486 -388.61747 0 1691400 -388.61748 -388.61748 -1.2293098 -1.1630453 -1.2331861 -1.2916978 -388.61748 0 1691500 -388.61748 -388.61748 0.22258883 0.25824834 0.21458171 0.19493644 -388.61748 0 1691600 -388.61748 -388.61748 0.0028411948 0.0010163335 0.0085538079 -0.0010465571 -388.61748 0 1691700 -388.61748 -388.61748 0.0058138125 -0.01236385 0.018531605 0.011273682 -388.61748 0 1691800 -388.61748 -388.61748 -0.0045461524 -0.0085935323 0.0040507148 -0.0090956398 -388.61748 0 1691817 -388.61748 -388.61748 0.0005361719 -0.0006068003 -0.00025448103 0.002469797 -388.61748 0 Loop time of 0.606841 on 1 procs for 795 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598644338 -388.617483588 -388.617483588 Force two-norm initial, final = 0.830872 3.4741e-06 Force max component initial, final = 0.630492 2.95377e-06 Final line search alpha, max atom move = 1 2.95377e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46432 | 0.46432 | 0.46432 | 0.0 | 76.51 Neigh | 0.063999 | 0.063999 | 0.063999 | 0.0 | 10.55 Comm | 0.021537 | 0.021537 | 0.021537 | 0.0 | 3.55 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.13 Other | | 0.05603 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 182 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691817 -388.6364 -388.6364 324.52846 395.41715 146.47503 431.6932 -388.6364 0 1691900 -388.64026 -388.64026 5.8842835 11.130636 -5.0507998 11.573014 -388.64026 0 1692000 -388.64033 -388.64033 -1.669059 -2.320723 -0.90567413 -1.7807798 -388.64033 0 1692100 -388.64034 -388.64034 3.2035229 5.402749 4.9253513 -0.7175316 -388.64034 0 1692200 -388.64035 -388.64035 0.0049261574 -0.2067912 -0.5561119 0.77768157 -388.64035 0 1692273 -388.64035 -388.64035 -0.012627987 -0.015656881 -0.011120294 -0.011106787 -388.64035 0 Loop time of 0.340058 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636399684 -388.640345623 -388.640345623 Force two-norm initial, final = 0.73381 3.25797e-05 Force max component initial, final = 0.517696 1.87853e-05 Final line search alpha, max atom move = 1 1.87853e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26388 | 0.26388 | 0.26388 | 0.0 | 77.60 Neigh | 0.032291 | 0.032291 | 0.032291 | 0.0 | 9.50 Comm | 0.011949 | 0.011949 | 0.011949 | 0.0 | 3.51 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.12 Other | | 0.03146 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692273 -388.6568 -388.6568 146.7114 172.18471 48.781565 219.16793 -388.6568 0 1692300 -388.65751 -388.65751 -3.6806791 -4.6192064 -0.76056708 -5.6622639 -388.65751 0 1692400 -388.65769 -388.65769 -1.7905716 -3.1722918 3.015162 -5.2145849 -388.65769 0 1692500 -388.6577 -388.6577 0.75031501 0.13238564 0.12545916 1.9931002 -388.6577 0 1692600 -388.6577 -388.6577 0.043161485 0.0028106397 0.030073425 0.096600392 -388.6577 0 1692700 -388.6577 -388.6577 0.059415151 0.078236147 0.047541948 0.052467359 -388.6577 0 1692800 -388.6577 -388.6577 -3.2847115e-05 0.00021717549 -0.00042580822 0.00011009138 -388.6577 0 1692900 -388.6577 -388.6577 -0.0003566871 -0.00035656505 -0.00031871701 -0.00039477925 -388.6577 0 1693000 -388.6577 -388.6577 2.5966669e-10 1.032804e-07 1.3300515e-07 -2.3550655e-07 -388.6577 0 1693100 -388.6577 -388.6577 1.8586095e-08 2.3404046e-08 1.4550004e-08 1.7804236e-08 -388.6577 0 1693126 -388.6577 -388.6577 1.0247618e-08 1.1080875e-08 8.8603907e-09 1.080159e-08 -388.6577 0 Loop time of 0.584458 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 = -388.656798496 -388.657701051 -388.657701051 Force two-norm initial, final = 0.344775 2.4832e-11 Force max component initial, final = 0.263042 1.33021e-11 Final line search alpha, max atom move = 1 1.33021e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49121 | 0.49121 | 0.49121 | 0.0 | 84.05 Neigh | 0.014201 | 0.014201 | 0.014201 | 0.0 | 2.43 Comm | 0.019025 | 0.019025 | 0.019025 | 0.0 | 3.26 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.12 Other | | 0.05913 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693126 -388.66492 -388.66492 63.052139 74.969513 21.419283 92.767621 -388.66492 0 1693200 -388.66506 -388.66506 0.70722439 0.5603438 0.63377602 0.92755335 -388.66506 0 1693300 -388.66507 -388.66507 0.048103559 -0.17128334 -0.16638822 0.48198224 -388.66507 0 1693400 -388.66507 -388.66507 0.023573499 0.025349775 0.024620259 0.020750464 -388.66507 0 1693497 -388.66507 -388.66507 2.9232904e-05 2.8354603e-05 2.9185592e-05 3.0158519e-05 -388.66507 0 Loop time of 0.262749 on 1 procs for 371 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 = -388.664918149 -388.665069028 -388.665069028 Force two-norm initial, final = 0.147607 3.14392e-07 Force max component initial, final = 0.111379 6.51094e-08 Final line search alpha, max atom move = 1 6.51094e-08 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21404 | 0.21404 | 0.21404 | 0.0 | 81.46 Neigh | 0.013744 | 0.013744 | 0.013744 | 0.0 | 5.23 Comm | 0.0089545 | 0.0089545 | 0.0089545 | 0.0 | 3.41 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.14 Other | | 0.0256 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693497 -388.66043 -388.66043 -38.841271 -46.563503 -13.172305 -56.788004 -388.66043 0 1693500 -388.66043 -388.66043 16.322245 20.286959 4.208847 24.470928 -388.66043 0 1693600 -388.66049 -388.66049 -0.34380356 -0.82182422 -0.091360444 -0.118226 -388.66049 0 1693700 -388.66049 -388.66049 -0.015803583 -0.073250837 -0.015021646 0.040861734 -388.66049 0 1693800 -388.66049 -388.66049 -0.11077024 -0.095395825 -0.10119266 -0.13572223 -388.66049 0 1693900 -388.66049 -388.66049 -0.0066412432 -0.019298762 -0.012547724 0.011922756 -388.66049 0 1694000 -388.66049 -388.66049 -9.7770474e-05 -0.00022145884 0.00014048431 -0.00021233689 -388.66049 0 1694100 -388.66049 -388.66049 -7.1177072e-09 -1.6629677e-07 8.6934589e-08 5.8009061e-08 -388.66049 0 1694200 -388.66049 -388.66049 -7.0313075e-09 2.1661674e-09 -1.954556e-08 -3.7145304e-09 -388.66049 0 1694238 -388.66049 -388.66049 1.6802133e-08 5.0493406e-09 1.2672369e-08 3.268469e-08 -388.66049 0 Loop time of 0.499946 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.660431464 -388.660489415 -388.660489415 Force two-norm initial, final = 0.0908655 4.2903e-11 Force max component initial, final = 0.0681908 3.92467e-11 Final line search alpha, max atom move = 1 3.92467e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42531 | 0.42531 | 0.42531 | 0.0 | 85.07 Neigh | 0.0061624 | 0.0061624 | 0.0061624 | 0.0 | 1.23 Comm | 0.016245 | 0.016245 | 0.016245 | 0.0 | 3.25 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.13 Other | | 0.05143 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694238 -388.64462 -388.64462 -121.41931 -146.39969 -40.025236 -177.83301 -388.64462 0 1694300 -388.6452 -388.6452 12.304884 20.286719 10.967379 5.660555 -388.6452 0 1694400 -388.64523 -388.64523 0.86421601 -0.18529945 1.2530052 1.5249423 -388.64523 0 1694500 -388.64523 -388.64523 0.90306459 -0.18833309 1.1361903 1.7613366 -388.64523 0 1694600 -388.64523 -388.64523 0.62761207 -2.6238517 -1.3078691 5.814557 -388.64523 0 1694700 -388.64523 -388.64523 -0.26136944 -0.19396375 -0.065985646 -0.52415893 -388.64523 0 1694800 -388.64523 -388.64523 -0.26361541 -0.52647732 -0.10356633 -0.16080259 -388.64523 0 1694900 -388.64523 -388.64523 -0.30717618 -0.45194097 -0.38274516 -0.086842402 -388.64523 0 1695000 -388.64523 -388.64523 -0.052657357 -0.048428265 -0.065401537 -0.044142268 -388.64523 0 1695100 -388.64523 -388.64523 -0.00015530378 3.7474972e-05 -0.0007250347 0.00022164838 -388.64523 0 1695200 -388.64523 -388.64523 -1.9195407e-05 -0.00037153924 9.342532e-05 0.0002205277 -388.64523 0 1695300 -388.64523 -388.64523 -5.2183235e-07 -1.0564399e-05 5.0455557e-06 3.9533465e-06 -388.64523 0 1695400 -388.64523 -388.64523 1.970743e-08 -3.4677696e-09 3.411144e-08 2.8478621e-08 -388.64523 0 1695461 -388.64523 -388.64523 -9.9125758e-09 -2.62766e-09 -2.1653826e-08 -5.4562411e-09 -388.64523 0 Loop time of 0.847352 on 1 procs for 1223 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 = -388.64461549 -388.64523134 -388.64523134 Force two-norm initial, final = 0.284711 2.72926e-11 Force max component initial, final = 0.213521 2.59903e-11 Final line search alpha, max atom move = 1 2.59903e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71327 | 0.71327 | 0.71327 | 0.0 | 84.18 Neigh | 0.019282 | 0.019282 | 0.019282 | 0.0 | 2.28 Comm | 0.027143 | 0.027143 | 0.027143 | 0.0 | 3.20 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.03 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.13 Other | | 0.08633 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695461 -388.62091 -388.62091 -190.28471 -225.51023 -62.206112 -283.1378 -388.62091 0 1695500 -388.62247 -388.62247 -11.527896 -10.016909 -6.8162559 -17.750524 -388.62247 0 1695600 -388.62266 -388.62266 -2.802895 -0.12994895 -5.2733035 -3.0054327 -388.62266 0 1695700 -388.62267 -388.62267 -0.12895031 -0.091258948 -0.13453298 -0.16105901 -388.62267 0 1695800 -388.62267 -388.62267 -0.0010518258 0.024270744 0.010302544 -0.037728765 -388.62267 0 1695900 -388.62267 -388.62267 -0.012397923 -0.01449944 -0.014833056 -0.0078612736 -388.62267 0 1696000 -388.62267 -388.62267 -0.0025347092 -0.0034219222 -0.0012514654 -0.0029307401 -388.62267 0 1696100 -388.62267 -388.62267 -0.001717009 -0.0014536251 -0.0014960261 -0.0022013758 -388.62267 0 1696102 -388.62267 -388.62267 -9.7287227e-06 -0.00012672898 -0.00010445782 0.00020200063 -388.62267 0 Loop time of 0.440006 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620908899 -388.62267302 -388.62267302 Force two-norm initial, final = 0.447483 5.59329e-07 Force max component initial, final = 0.339854 2.42431e-07 Final line search alpha, max atom move = 1 2.42431e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36708 | 0.36708 | 0.36708 | 0.0 | 83.43 Neigh | 0.014306 | 0.014306 | 0.014306 | 0.0 | 3.25 Comm | 0.014319 | 0.014319 | 0.014319 | 0.0 | 3.25 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.13 Other | | 0.04359 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696102 -388.59962 -388.59962 -431.06882 -566.85126 -185.34235 -541.01284 -388.59962 0 1696200 -388.61351 -388.61351 -31.157529 -33.923071 -49.453123 -10.096393 -388.61351 0 1696300 -388.61481 -388.61481 1.2434654 -10.129401 4.8848346 8.9749624 -388.61481 0 1696400 -388.61487 -388.61487 -10.431787 -1.5597838 -7.3142295 -22.421348 -388.61487 0 1696500 -388.61487 -388.61487 -2.8675016 -3.3195843 -1.9613747 -3.3215458 -388.61487 0 1696600 -388.61487 -388.61487 0.050598622 0.043266531 0.066409983 0.042119351 -388.61487 0 1696700 -388.61487 -388.61487 0.066542492 0.11284058 -0.011347337 0.098134233 -388.61487 0 1696800 -388.61487 -388.61487 0.028123789 0.0031092409 0.032899312 0.048362814 -388.61487 0 1696900 -388.61487 -388.61487 -5.0008694e-05 2.7448108e-05 -6.5414589e-05 -0.0001120596 -388.61487 0 1697000 -388.61487 -388.61487 0.00010973436 0.00015997268 8.0462629e-05 8.8767763e-05 -388.61487 0 1697100 -388.61487 -388.61487 -6.6827145e-09 8.6831603e-08 -5.9740039e-08 -4.7139708e-08 -388.61487 0 1697200 -388.61487 -388.61487 -7.041759e-08 -1.7360379e-07 -1.4967595e-07 1.1202697e-07 -388.61487 0 1697270 -388.61487 -388.61487 -2.22887e-08 -2.5759174e-08 -1.4341608e-08 -2.6765316e-08 -388.61487 0 Loop time of 0.849575 on 1 procs for 1168 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599617333 -388.614872087 -388.614872087 Force two-norm initial, final = 0.977704 5.03114e-11 Force max component initial, final = 0.680016 3.2109e-11 Final line search alpha, max atom move = 1 3.2109e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68326 | 0.68326 | 0.68326 | 0.0 | 80.42 Neigh | 0.054163 | 0.054163 | 0.054163 | 0.0 | 6.38 Comm | 0.028618 | 0.028618 | 0.028618 | 0.0 | 3.37 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.12 Other | | 0.08229 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 173 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697270 -388.63268 -388.63268 -400.82502 -381.24808 -134.06378 -687.16319 -388.63268 0 1697300 -388.64396 -388.64396 -21.495409 -181.28233 -163.612 280.40811 -388.64396 0 1697400 -388.64813 -388.64813 1.7792283 1.039837 0.96781445 3.3300333 -388.64813 0 1697500 -388.64814 -388.64814 2.340374 5.3800221 0.85073912 0.7903608 -388.64814 0 1697600 -388.64814 -388.64814 1.2512889 0.43031392 0.92561656 2.3979362 -388.64814 0 1697700 -388.64815 -388.64815 -0.59723776 -1.4213526 -0.57117773 0.20081706 -388.64815 0 1697800 -388.64815 -388.64815 -0.64315807 -0.89922414 -0.2946185 -0.73563156 -388.64815 0 1697900 -388.64815 -388.64815 -0.69373849 -1.0259502 -0.1454196 -0.90984567 -388.64815 0 1698000 -388.64815 -388.64815 0.13645935 0.19102118 0.033250483 0.1851064 -388.64815 0 1698100 -388.64815 -388.64815 0.23131336 0.48136398 -0.22645283 0.43902895 -388.64815 0 1698200 -388.64815 -388.64815 0.052106472 0.039385613 0.013529729 0.10340408 -388.64815 0 1698300 -388.64815 -388.64815 0.18265152 -0.06836154 0.29727945 0.31903664 -388.64815 0 1698400 -388.64815 -388.64815 0.021114844 0.02110074 0.020280986 0.021962807 -388.64815 0 1698500 -388.64815 -388.64815 0.00060538403 0.00069297783 0.00066225162 0.00046092265 -388.64815 0 1698600 -388.64815 -388.64815 -2.0926112e-06 1.0411622e-06 3.7659639e-06 -1.108496e-05 -388.64815 0 1698700 -388.64815 -388.64815 1.7564439e-05 2.0146989e-05 1.9774301e-05 1.2772027e-05 -388.64815 0 1698800 -388.64815 -388.64815 -2.0054934e-08 7.2853652e-09 3.266898e-08 -1.0011915e-07 -388.64815 0 1698900 -388.64815 -388.64815 -2.5295745e-10 1.9968361e-09 -1.0567154e-10 -2.6500369e-09 -388.64815 0 1698945 -388.64815 -388.64815 -7.532846e-09 -8.9511558e-09 -8.3717514e-09 -5.2756309e-09 -388.64815 0 Loop time of 1.14248 on 1 procs for 1675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.632682828 -388.648148914 -388.648148914 Force two-norm initial, final = 0.973367 1.60758e-11 Force max component initial, final = 0.822034 1.06922e-11 Final line search alpha, max atom move = 1 1.06922e-11 Iterations, force evaluations = 1675 3350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94609 | 0.94609 | 0.94609 | 0.0 | 82.81 Neigh | 0.044248 | 0.044248 | 0.044248 | 0.0 | 3.87 Comm | 0.037406 | 0.037406 | 0.037406 | 0.0 | 3.27 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.03 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.14 Other | | 0.1129 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14224 ave 14224 max 14224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14224 Ave neighs/atom = 122.621 Neighbor list builds = 145 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698945 -388.69208 -388.69208 -415.16497 -379.39291 -116.92013 -749.18187 -388.69208 0 1699000 -388.70435 -388.70435 18.511679 -16.343296 1.7663215 70.112011 -388.70435 0 1699100 -388.70508 -388.70508 -13.461646 -21.575191 8.1914416 -27.001188 -388.70508 0 1699200 -388.70523 -388.70523 0.5819819 0.78328903 0.66948658 0.29317008 -388.70523 0 1699300 -388.70523 -388.70523 -0.030480777 -0.43086264 -0.15963961 0.49905991 -388.70523 0 1699400 -388.70523 -388.70523 0.17263782 0.20285409 0.24933077 0.065728592 -388.70523 0 1699500 -388.70523 -388.70523 0.011808023 -0.001487053 0.00030418335 0.036606939 -388.70523 0 1699566 -388.70523 -388.70523 0.0024360214 0.0075748156 0.0031760623 -0.0034428138 -388.70523 0 Loop time of 0.479882 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 = -388.692083995 -388.705234992 -388.705234992 Force two-norm initial, final = 1.03853 1.87667e-05 Force max component initial, final = 0.894952 9.03746e-06 Final line search alpha, max atom move = 1 9.03746e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36245 | 0.36245 | 0.36245 | 0.0 | 75.53 Neigh | 0.055685 | 0.055685 | 0.055685 | 0.0 | 11.60 Comm | 0.017263 | 0.017263 | 0.017263 | 0.0 | 3.60 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.11 Other | | 0.04385 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 169 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699566 -388.77626 -388.77626 -397.57968 -355.66606 -209.41688 -627.65609 -388.77626 0 1699600 -388.78625 -388.78625 -21.898532 -39.743783 -23.643907 -2.307905 -388.78625 0 1699700 -388.78823 -388.78823 -2.6068801 -14.010532 -8.4890234 14.678915 -388.78823 0 1699800 -388.78828 -388.78828 -3.4213087 -2.328043 -4.0302201 -3.9056631 -388.78828 0 1699900 -388.78828 -388.78828 0.053876167 0.061498705 0.052717539 0.047412258 -388.78828 0 1700000 -388.78828 -388.78828 -0.0045702058 -0.040213646 0.11216347 -0.085660446 -388.78828 0 1700100 -388.78828 -388.78828 1.3034867e-05 4.282431e-05 -8.6475922e-06 4.9278845e-06 -388.78828 0 1700148 -388.78828 -388.78828 -0.00033895977 -0.00035241004 -0.00034623593 -0.00031823333 -388.78828 0 Loop time of 0.450345 on 1 procs for 582 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 = -388.776262371 -388.788284869 -388.788284869 Force two-norm initial, final = 0.930266 7.07547e-07 Force max component initial, final = 0.748866 4.20006e-07 Final line search alpha, max atom move = 1 4.20006e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3429 | 0.3429 | 0.3429 | 0.0 | 76.14 Neigh | 0.048515 | 0.048515 | 0.048515 | 0.0 | 10.77 Comm | 0.01629 | 0.01629 | 0.01629 | 0.0 | 3.62 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.12 Other | | 0.042 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700148 -388.87842 -388.87842 -318.8001 -229.9155 -161.49074 -564.99406 -388.87842 0 1700200 -388.88847 -388.88847 -10.864387 -14.831041 -10.321228 -7.4408921 -388.88847 0 1700300 -388.88908 -388.88908 -2.8206276 -8.5645153 0.39489238 -0.29225988 -388.88908 0 1700400 -388.88912 -388.88912 -5.4488207 -4.1855117 -7.427284 -4.7336663 -388.88912 0 1700500 -388.88912 -388.88912 0.11756968 1.0266023 -2.2121687 1.5382754 -388.88912 0 1700600 -388.88912 -388.88912 -0.10704758 -0.12967343 -0.58516858 0.39369927 -388.88912 0 1700700 -388.88912 -388.88912 -0.042737304 -0.099962198 0.0123239 -0.040573613 -388.88912 0 1700800 -388.88912 -388.88912 -0.0029317129 -0.007440566 0.00034102229 -0.001695595 -388.88912 0 1700900 -388.88912 -388.88912 1.5116806e-05 0.00031428099 -0.00027180419 2.8736134e-06 -388.88912 0 1701000 -388.88912 -388.88912 -1.368875e-08 -1.2276386e-06 1.0860441e-06 1.0052824e-07 -388.88912 0 1701063 -388.88912 -388.88912 1.9965623e-08 2.1932001e-08 2.6973273e-08 1.0991595e-08 -388.88912 0 Loop time of 0.708011 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.878416671 -388.889118097 -388.889118097 Force two-norm initial, final = 0.79606 5.38158e-11 Force max component initial, final = 0.67338 3.2115e-11 Final line search alpha, max atom move = 1 3.2115e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57003 | 0.57003 | 0.57003 | 0.0 | 80.51 Neigh | 0.042267 | 0.042267 | 0.042267 | 0.0 | 5.97 Comm | 0.024156 | 0.024156 | 0.024156 | 0.0 | 3.41 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.12 Other | | 0.07054 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 122 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701063 -388.99801 -388.99801 -464.68989 -331.54052 -163.81255 -898.71659 -388.99801 0 1701100 -389.01144 -389.01144 104.39622 121.13589 45.589299 146.46348 -389.01144 0 1701200 -389.01288 -389.01288 6.7936444 10.727816 9.3902933 0.26282386 -389.01288 0 1701300 -389.01291 -389.01291 0.17673898 -0.089718594 0.57551883 0.04441672 -389.01291 0 1701400 -389.01291 -389.01291 2.1829044 1.6768227 2.6920781 2.1798124 -389.01291 0 1701500 -389.01291 -389.01291 0.0035368103 0.0041076695 0.0042442752 0.0022584862 -389.01291 0 1701600 -389.01291 -389.01291 0.00073309223 0.0026871813 0.0024880167 -0.0029759213 -389.01291 0 1701700 -389.01291 -389.01291 4.8996636e-05 -0.00017993332 0.00059048918 -0.00026356595 -389.01291 0 1701800 -389.01291 -389.01291 -5.0289642e-07 1.4584491e-06 -1.9875138e-06 -9.7962459e-07 -389.01291 0 1701900 -389.01291 -389.01291 4.2528288e-09 5.5836671e-08 -6.2283894e-09 -3.6849795e-08 -389.01291 0 1702000 -389.01291 -389.01291 4.2691438e-09 1.6506763e-08 4.2126853e-10 -4.1205999e-09 -389.01291 0 1702014 -389.01291 -389.01291 3.2940812e-08 2.5441786e-08 4.0381805e-08 3.2998847e-08 -389.01291 0 Loop time of 0.700194 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99800889 -389.012907268 -389.012907268 Force two-norm initial, final = 1.19836 7.11082e-11 Force max component initial, final = 1.07005 4.80253e-11 Final line search alpha, max atom move = 1 4.80253e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5652 | 0.5652 | 0.5652 | 0.0 | 80.72 Neigh | 0.040866 | 0.040866 | 0.040866 | 0.0 | 5.84 Comm | 0.023821 | 0.023821 | 0.023821 | 0.0 | 3.40 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.13 Other | | 0.0692 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702014 -389.13701 -389.13701 -325.65861 -133.97368 -69.530885 -773.47127 -389.13701 0 1702100 -389.14677 -389.14677 -1.9364363 -0.23508267 -1.8291515 -3.7450746 -389.14677 0 1702200 -389.14694 -389.14694 0.97534091 2.78004 -0.46364567 0.60962844 -389.14694 0 1702300 -389.14695 -389.14695 0.49266562 2.2814187 -0.42248581 -0.38093608 -389.14695 0 1702400 -389.14695 -389.14695 -0.010418214 -0.2338502 0.032789626 0.16980594 -389.14695 0 1702500 -389.14695 -389.14695 0.081798811 0.13348147 0.1091002 0.0028147704 -389.14695 0 1702600 -389.14695 -389.14695 -0.0022489702 0.0024901176 0.0001471462 -0.0093841743 -389.14695 0 1702700 -389.14695 -389.14695 -4.0964144e-05 -0.0045787261 -0.0065361273 0.010991961 -389.14695 0 1702800 -389.14695 -389.14695 5.6340493e-05 0.00011808347 -2.8139796e-05 7.9077803e-05 -389.14695 0 1702840 -389.14695 -389.14695 -0.00042077326 -0.00015698359 -0.00061064219 -0.000494694 -389.14695 0 Loop time of 0.569771 on 1 procs for 826 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 = -389.137013837 -389.146945605 -389.146945605 Force two-norm initial, final = 0.984843 9.93187e-07 Force max component initial, final = 0.919943 7.25795e-07 Final line search alpha, max atom move = 1 7.25795e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46251 | 0.46251 | 0.46251 | 0.0 | 81.17 Neigh | 0.033126 | 0.033126 | 0.033126 | 0.0 | 5.81 Comm | 0.019162 | 0.019162 | 0.019162 | 0.0 | 3.36 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.13 Other | | 0.0541 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702840 -389.27247 -389.27247 -299.39002 -135.72085 -82.694769 -679.75445 -389.27247 0 1702900 -389.28035 -389.28035 7.5203506 15.814203 7.6756849 -0.92883621 -389.28035 0 1703000 -389.28055 -389.28055 10.24517 13.051801 9.4801338 8.2035739 -389.28055 0 1703100 -389.28057 -389.28057 0.047310969 0.024945341 0.036970814 0.080016753 -389.28057 0 1703200 -389.28057 -389.28057 -0.045099444 0.12246887 -0.40925405 0.15148685 -389.28057 0 1703300 -389.28057 -389.28057 -0.00067772985 0.015120648 -0.0060075986 -0.011146239 -389.28057 0 1703400 -389.28057 -389.28057 4.6785294e-05 4.3144771e-05 4.7774182e-05 4.943693e-05 -389.28057 0 1703475 -389.28057 -389.28057 2.3815684e-07 -2.4574148e-07 7.1593101e-07 2.44281e-07 -389.28057 0 Loop time of 0.449633 on 1 procs for 635 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272472786 -389.280568118 -389.280568118 Force two-norm initial, final = 0.880209 2.19126e-09 Force max component initial, final = 0.807945 8.50511e-10 Final line search alpha, max atom move = 1 8.50511e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35711 | 0.35711 | 0.35711 | 0.0 | 79.42 Neigh | 0.033762 | 0.033762 | 0.033762 | 0.0 | 7.51 Comm | 0.015394 | 0.015394 | 0.015394 | 0.0 | 3.42 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.14 Other | | 0.04262 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703475 -389.39835 -389.39835 -192.31681 -8.8727931 -21.713719 -546.36392 -389.39835 0 1703500 -389.40347 -389.40347 -103.03062 -180.39293 -27.61732 -101.0816 -389.40347 0 1703600 -389.40397 -389.40397 12.07767 9.5552495 15.666439 11.011322 -389.40397 0 1703700 -389.404 -389.404 -0.77034471 -0.15429268 -1.0844524 -1.072289 -389.404 0 1703800 -389.404 -389.404 -0.37828168 -0.15091889 -0.77204547 -0.21188067 -389.404 0 1703900 -389.404 -389.404 -0.017682955 -0.16239874 0.2281876 -0.11883772 -389.404 0 1704000 -389.404 -389.404 -0.00038180806 -0.0013104 0.0014300106 -0.0012650347 -389.404 0 1704100 -389.404 -389.404 -7.3834682e-06 -5.6746643e-06 -9.452201e-06 -7.0235393e-06 -389.404 0 1704200 -389.404 -389.404 4.5715652e-07 4.8439833e-07 4.6512583e-07 4.219454e-07 -389.404 0 1704300 -389.404 -389.404 1.8452402e-07 5.4499427e-07 1.15854e-07 -1.0727621e-07 -389.404 0 1704400 -389.404 -389.404 1.9512621e-09 -2.3769812e-09 7.2496001e-09 9.8116743e-10 -389.404 0 1704439 -389.404 -389.404 8.8139299e-10 2.7587102e-09 2.686977e-09 -2.8015083e-09 -389.404 0 Loop time of 0.677654 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398348102 -389.403996504 -389.403996504 Force two-norm initial, final = 0.696915 6.91463e-12 Force max component initial, final = 0.649052 3.32891e-12 Final line search alpha, max atom move = 1 3.32891e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56076 | 0.56076 | 0.56076 | 0.0 | 82.75 Neigh | 0.026303 | 0.026303 | 0.026303 | 0.0 | 3.88 Comm | 0.022314 | 0.022314 | 0.022314 | 0.0 | 3.29 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.13 Other | | 0.06717 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704439 -389.50314 -389.50314 -83.162521 98.752012 28.625415 -376.86499 -389.50314 0 1704500 -389.50603 -389.50603 -3.513268 -5.8868171 -3.8434542 -0.80953266 -389.50603 0 1704600 -389.50607 -389.50607 -0.12200329 0.03134182 -0.31230251 -0.085049184 -389.50607 0 1704700 -389.50607 -389.50607 -0.49818638 -0.017465459 -1.2399962 -0.23709751 -389.50607 0 1704800 -389.50607 -389.50607 -0.0073820159 0.015581007 -0.0065513853 -0.031175669 -389.50607 0 1704900 -389.50607 -389.50607 -0.026766127 -0.033293553 0.025865014 -0.072869842 -389.50607 0 1705000 -389.50607 -389.50607 -0.00019439503 -0.00016031403 0.00018047792 -0.00060334897 -389.50607 0 1705100 -389.50607 -389.50607 -9.774115e-05 0.00040798796 0.00027601101 -0.00097722242 -389.50607 0 1705200 -389.50607 -389.50607 -3.8239442e-06 -2.5121583e-05 1.7836897e-05 -4.187147e-06 -389.50607 0 1705202 -389.50607 -389.50607 -1.2694505e-07 3.8918997e-06 3.3500659e-06 -7.6228008e-06 -389.50607 0 Loop time of 0.537143 on 1 procs for 763 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503137795 -389.506066712 -389.506066712 Force two-norm initial, final = 0.500658 1.12837e-08 Force max component initial, final = 0.447538 9.05508e-09 Final line search alpha, max atom move = 1 9.05508e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44887 | 0.44887 | 0.44887 | 0.0 | 83.57 Neigh | 0.016012 | 0.016012 | 0.016012 | 0.0 | 2.98 Comm | 0.017388 | 0.017388 | 0.017388 | 0.0 | 3.24 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.13 Other | | 0.05404 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705202 -389.5767 -389.5767 -78.148079 75.206462 47.162187 -356.81289 -389.5767 0 1705300 -389.57838 -389.57838 -2.5407733 0.92750857 -6.1776109 -2.3722177 -389.57838 0 1705400 -389.57839 -389.57839 -0.070230609 0.022024911 -0.069169097 -0.16354764 -389.57839 0 1705500 -389.57839 -389.57839 -0.043698614 -0.073784893 0.052159818 -0.10947077 -389.57839 0 1705600 -389.57839 -389.57839 -0.087946183 -0.12802954 -0.074184736 -0.061624275 -389.57839 0 1705700 -389.57839 -389.57839 -0.014771728 0.0046272629 -0.0087750477 -0.040167399 -389.57839 0 1705800 -389.57839 -389.57839 -0.0052777199 -0.0065486458 -0.0059655413 -0.0033189725 -389.57839 0 1705900 -389.57839 -389.57839 -6.5483814e-05 1.7919931e-05 -0.00012937472 -8.4996656e-05 -389.57839 0 1706000 -389.57839 -389.57839 4.3437548e-07 1.6513532e-06 2.6956094e-06 -3.0438362e-06 -389.57839 0 1706048 -389.57839 -389.57839 5.560487e-10 -9.891023e-10 1.909012e-08 -1.6432872e-08 -389.57839 0 Loop time of 0.560057 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.576697618 -389.578390687 -389.578390687 Force two-norm initial, final = 0.454829 3.53109e-11 Force max component initial, final = 0.423658 2.26624e-11 Final line search alpha, max atom move = 1 2.26624e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46606 | 0.46606 | 0.46606 | 0.0 | 83.22 Neigh | 0.020373 | 0.020373 | 0.020373 | 0.0 | 3.64 Comm | 0.018288 | 0.018288 | 0.018288 | 0.0 | 3.27 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.13 Other | | 0.0545 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706048 -389.61777 -389.61777 -48.58724 5.7493681 62.706896 -214.21798 -389.61777 0 1706100 -389.61824 -389.61824 8.8918891 21.719988 9.036619 -4.0809396 -389.61824 0 1706200 -389.61825 -389.61825 0.4782457 0.47351822 0.49040937 0.4708095 -389.61825 0 1706300 -389.61825 -389.61825 0.11663982 0.63956678 -0.22433785 -0.065309474 -389.61825 0 1706400 -389.61825 -389.61825 0.0043258866 0.043158738 0.0062002976 -0.036381376 -389.61825 0 1706461 -389.61825 -389.61825 0.00028361749 -0.0031823267 -0.00037541202 0.0044085912 -389.61825 0 Loop time of 0.30031 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.617772973 -389.618251628 -389.618251628 Force two-norm initial, final = 0.271457 9.28967e-06 Force max component initial, final = 0.25432 5.23486e-06 Final line search alpha, max atom move = 1 5.23486e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24276 | 0.24276 | 0.24276 | 0.0 | 80.84 Neigh | 0.017205 | 0.017205 | 0.017205 | 0.0 | 5.73 Comm | 0.010396 | 0.010396 | 0.010396 | 0.0 | 3.46 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.13 Other | | 0.02948 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706461 -389.63052 -389.63052 -0.15737679 -27.520709 70.705067 -43.656488 -389.63052 0 1706500 -389.63054 -389.63054 -0.22280584 -0.86282665 -1.5186931 1.7131022 -389.63054 0 1706600 -389.63054 -389.63054 -0.079305955 -0.14651406 0.01545146 -0.10685527 -389.63054 0 1706700 -389.63054 -389.63054 -0.032648096 -0.046958764 -0.035710577 -0.015274948 -389.63054 0 1706800 -389.63054 -389.63054 -0.00099490171 0.00054707415 -0.0012619069 -0.0022698724 -389.63054 0 1706900 -389.63054 -389.63054 1.4521419e-06 1.5083687e-06 1.4945845e-06 1.3534725e-06 -389.63054 0 1707000 -389.63054 -389.63054 6.6114332e-08 6.150886e-08 6.9399782e-08 6.7434353e-08 -389.63054 0 1707070 -389.63054 -389.63054 2.2524432e-08 3.6166322e-08 1.0593333e-08 2.0813642e-08 -389.63054 0 Loop time of 0.399406 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.630520881 -389.630537962 -389.630537962 Force two-norm initial, final = 0.104149 5.14709e-11 Force max component initial, final = 0.0839345 4.2935e-11 Final line search alpha, max atom move = 1 4.2935e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3417 | 0.3417 | 0.3417 | 0.0 | 85.55 Neigh | 0.0032558 | 0.0032558 | 0.0032558 | 0.0 | 0.82 Comm | 0.012806 | 0.012806 | 0.012806 | 0.0 | 3.21 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.14 Other | | 0.04098 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 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 : 1707070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707070 -389.6206 -389.6206 28.822358 -51.384328 75.528978 62.322425 -389.6206 0 1707100 -389.62065 -389.62065 -4.8493543 -9.5262629 2.7957758 -7.8175758 -389.62065 0 1707200 -389.62066 -389.62066 0.39256723 0.91021774 -0.034383797 0.30186775 -389.62066 0 1707300 -389.62066 -389.62066 0.28891877 0.056961428 0.49699945 0.31279544 -389.62066 0 1707400 -389.62066 -389.62066 0.23654469 0.54164487 -0.10570245 0.27369164 -389.62066 0 1707500 -389.62066 -389.62066 0.0005768088 0.0053577048 0.0036374868 -0.0072647652 -389.62066 0 1707600 -389.62066 -389.62066 -2.9338863e-05 0.00023819245 0.00062539811 -0.00095160714 -389.62066 0 1707685 -389.62066 -389.62066 -5.9955468e-06 -5.8774774e-05 -5.4631766e-05 9.5419899e-05 -389.62066 0 Loop time of 0.400171 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 = -389.620602609 -389.620657183 -389.620657183 Force two-norm initial, final = 0.133089 1.50845e-07 Force max component initial, final = 0.0896607 1.13271e-07 Final line search alpha, max atom move = 1 1.13271e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34316 | 0.34316 | 0.34316 | 0.0 | 85.75 Neigh | 0.0029972 | 0.0029972 | 0.0029972 | 0.0 | 0.75 Comm | 0.012751 | 0.012751 | 0.012751 | 0.0 | 3.19 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.13 Other | | 0.04063 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1707685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707685 -389.59448 -389.59448 53.793318 -85.203503 80.889064 165.69439 -389.59448 0 1707700 -389.59469 -389.59469 19.843179 -7.8189452 49.956529 17.391953 -389.59469 0 1707800 -389.59475 -389.59475 1.5687738 1.8980686 0.70696154 2.1012914 -389.59475 0 1707900 -389.59475 -389.59475 1.0718558 1.6017357 0.62444497 0.98938673 -389.59475 0 1708000 -389.59475 -389.59475 0.31809249 0.43173105 0.15421944 0.36832699 -389.59475 0 1708100 -389.59475 -389.59475 0.004800142 0.033035929 0.010294441 -0.028929945 -389.59475 0 1708200 -389.59475 -389.59475 -5.0480873e-05 0.0032111923 -0.00032765728 -0.0030349776 -389.59475 0 1708300 -389.59475 -389.59475 -2.8958856e-06 -6.8536664e-06 1.7099622e-06 -3.5439526e-06 -389.59475 0 1708400 -389.59475 -389.59475 -1.1687262e-07 1.8207387e-06 -1.0773838e-06 -1.0939728e-06 -389.59475 0 1708500 -389.59475 -389.59475 -4.9034605e-08 -3.8709143e-08 -6.3936987e-08 -4.4457684e-08 -389.59475 0 1708502 -389.59475 -389.59475 -3.7274695e-09 -4.1892327e-09 -3.4440096e-09 -3.5491663e-09 -389.59475 0 Loop time of 0.571631 on 1 procs for 817 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 = -389.59447788 -389.594749284 -389.594749284 Force two-norm initial, final = 0.24609 1.07296e-11 Force max component initial, final = 0.196704 4.97433e-12 Final line search alpha, max atom move = 1 4.97433e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48446 | 0.48446 | 0.48446 | 0.0 | 84.75 Neigh | 0.0097651 | 0.0097651 | 0.0097651 | 0.0 | 1.71 Comm | 0.018273 | 0.018273 | 0.018273 | 0.0 | 3.20 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.12 Other | | 0.05826 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708502 -389.55907 -389.55907 40.556762 -146.41156 55.656259 212.42558 -389.55907 0 1708600 -389.55946 -389.55946 -0.94946063 -0.60682475 -0.69318373 -1.5483734 -389.55946 0 1708700 -389.55947 -389.55947 0.10548043 -0.0043323547 0.10083109 0.21994256 -389.55947 0 1708800 -389.55947 -389.55947 0.0025621646 -0.0075697056 -0.011088248 0.026344448 -389.55947 0 1708900 -389.55947 -389.55947 0.00027790805 0.002701462 0.0010308768 -0.0028986147 -389.55947 0 1709000 -389.55947 -389.55947 -2.4278098e-06 -2.9914786e-06 -1.9401424e-06 -2.3518084e-06 -389.55947 0 1709100 -389.55947 -389.55947 3.5002068e-09 -9.3513778e-09 1.3160126e-07 -1.1174926e-07 -389.55947 0 1709106 -389.55947 -389.55947 2.7385281e-08 1.674774e-07 1.2994278e-07 -2.1526433e-07 -389.55947 0 Loop time of 0.425484 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.55907227 -389.559465752 -389.559465752 Force two-norm initial, final = 0.318432 4.10446e-10 Force max component initial, final = 0.252197 2.55519e-10 Final line search alpha, max atom move = 1 2.55519e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3598 | 0.3598 | 0.3598 | 0.0 | 84.56 Neigh | 0.0081751 | 0.0081751 | 0.0081751 | 0.0 | 1.92 Comm | 0.013571 | 0.013571 | 0.013571 | 0.0 | 3.19 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.13 Other | | 0.04326 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709106 -389.58735 -389.58735 -67.421337 -2.9416641 -4.805936 -194.51641 -389.58735 0 1709200 -389.58778 -389.58778 -0.21392074 -0.41774066 -0.16643932 -0.057582235 -389.58778 0 1709300 -389.58778 -389.58778 -0.024079897 0.18331262 -0.1645079 -0.091044413 -389.58778 0 1709400 -389.58778 -389.58778 -0.036319412 0.044215828 -0.17324482 0.020070756 -389.58778 0 1709500 -389.58778 -389.58778 -0.054264088 -0.062129616 -0.049805499 -0.05085715 -389.58778 0 1709600 -389.58778 -389.58778 -2.9610253e-05 0.00075475179 -0.00010475431 -0.00073882823 -389.58778 0 1709700 -389.58778 -389.58778 -4.1352054e-06 -8.1532794e-06 -2.2489415e-06 -2.0033954e-06 -389.58778 0 1709800 -389.58778 -389.58778 -1.8272607e-06 -2.9218753e-06 -1.1224341e-06 -1.4374726e-06 -389.58778 0 1709900 -389.58778 -389.58778 -7.6645638e-08 -5.4522593e-08 -1.3279895e-07 -4.2615371e-08 -389.58778 0 1709945 -389.58778 -389.58778 5.946145e-09 1.3747509e-08 6.6018774e-09 -2.5109515e-09 -389.58778 0 Loop time of 0.576265 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587354343 -389.587783612 -389.587783612 Force two-norm initial, final = 0.239336 2.53204e-11 Force max component initial, final = 0.230946 1.63204e-11 Final line search alpha, max atom move = 1 1.63204e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48279 | 0.48279 | 0.48279 | 0.0 | 83.78 Neigh | 0.016433 | 0.016433 | 0.016433 | 0.0 | 2.85 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 3.21 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.13 Other | | 0.05769 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709945 -389.55277 -389.55277 -10.775304 -228.63569 26.131412 170.17837 -389.55277 0 1710000 -389.55299 -389.55299 -7.6701847 -7.3390364 -2.0911003 -13.580417 -389.55299 0 1710100 -389.553 -389.553 -0.76018084 -0.88718676 -1.6852956 0.29193983 -389.553 0 1710200 -389.553 -389.553 -0.35706958 -0.4743714 -0.51327539 -0.083561964 -389.553 0 1710300 -389.553 -389.553 -0.042983516 0.010219816 -0.062374916 -0.076795448 -389.553 0 1710400 -389.553 -389.553 -0.11848962 -0.15126207 -0.065349886 -0.13885691 -389.553 0 1710500 -389.553 -389.553 -0.013566984 -0.013536227 -0.017589256 -0.00957547 -389.553 0 1710522 -389.553 -389.553 -0.003839433 -0.0043813231 -0.0058071564 -0.0013298195 -389.553 0 Loop time of 0.403614 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.552768926 -389.552998629 -389.552998629 Force two-norm initial, final = 0.341473 1.20824e-05 Force max component initial, final = 0.271431 6.89382e-06 Final line search alpha, max atom move = 1 6.89382e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34003 | 0.34003 | 0.34003 | 0.0 | 84.25 Neigh | 0.0099313 | 0.0099313 | 0.0099313 | 0.0 | 2.46 Comm | 0.012942 | 0.012942 | 0.012942 | 0.0 | 3.21 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.13 Other | | 0.04009 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710522 -389.51704 -389.51704 -44.188352 -224.22942 -30.692385 122.35675 -389.51704 0 1710600 -389.5172 -389.5172 0.26822432 2.4929061 -0.55280641 -1.1354267 -389.5172 0 1710700 -389.5172 -389.5172 -0.003469968 -0.050185585 0.20732769 -0.167552 -389.5172 0 1710800 -389.5172 -389.5172 -0.0015164145 -0.0017316666 -0.0022627903 -0.00055478646 -389.5172 0 1710900 -389.5172 -389.5172 4.7453793e-06 7.7869619e-06 3.061275e-06 3.3879011e-06 -389.5172 0 1710904 -389.5172 -389.5172 7.0322476e-05 -8.6514615e-05 -0.00087628092 0.001173763 -389.5172 0 Loop time of 0.270311 on 1 procs for 382 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.517044307 -389.517200562 -389.517200562 Force two-norm initial, final = 0.306499 1.74784e-06 Force max component initial, final = 0.266198 1.39308e-06 Final line search alpha, max atom move = 1 1.39308e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22848 | 0.22848 | 0.22848 | 0.0 | 84.53 Neigh | 0.0056491 | 0.0056491 | 0.0056491 | 0.0 | 2.09 Comm | 0.0085874 | 0.0085874 | 0.0085874 | 0.0 | 3.18 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.13 Other | | 0.02717 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710904 -389.48357 -389.48357 -21.909928 -90.779177 -61.661298 86.710693 -389.48357 0 1711000 -389.48365 -389.48365 -0.19403495 -0.61665629 -0.030593587 0.065145026 -389.48365 0 1711100 -389.48366 -389.48366 -0.35431779 -0.42796439 -0.22243999 -0.41254898 -389.48366 0 1711200 -389.48366 -389.48366 -0.26273616 -0.37078161 -0.2041213 -0.21330557 -389.48366 0 1711300 -389.48366 -389.48366 0.3814311 0.35528971 0.41878877 0.37021481 -389.48366 0 1711400 -389.48366 -389.48366 0.0027269428 0.0024611066 0.0031905963 0.0025291255 -389.48366 0 1711500 -389.48366 -389.48366 9.4962088e-05 0.00011079956 9.0548725e-05 8.3537974e-05 -389.48366 0 1711600 -389.48366 -389.48366 3.5124598e-06 4.1639456e-06 3.1505114e-06 3.2229224e-06 -389.48366 0 1711700 -389.48366 -389.48366 2.5848557e-08 3.4961424e-08 1.1748216e-08 3.083603e-08 -389.48366 0 1711800 -389.48366 -389.48366 -3.2218557e-08 -2.7692967e-08 -5.9205932e-08 -9.7567729e-09 -389.48366 0 1711806 -389.48366 -389.48366 -3.8555103e-09 6.897401e-09 -3.4676943e-09 -1.4996238e-08 -389.48366 0 Loop time of 0.582826 on 1 procs for 902 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 = -389.483568035 -389.483655298 -389.483655298 Force two-norm initial, final = 0.167962 2.22949e-11 Force max component initial, final = 0.107767 1.77996e-11 Final line search alpha, max atom move = 1 1.77996e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49756 | 0.49756 | 0.49756 | 0.0 | 85.37 Neigh | 0.0083504 | 0.0083504 | 0.0083504 | 0.0 | 1.43 Comm | 0.018193 | 0.018193 | 0.018193 | 0.0 | 3.12 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.13 Other | | 0.05782 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711806 -389.45748 -389.45748 75.856142 134.01886 -44.527502 138.07707 -389.45748 0 1711900 -389.45766 -389.45766 1.5880737 2.1459308 1.3990679 1.2192224 -389.45766 0 1712000 -389.45767 -389.45767 -0.25625131 -1.259363 -0.037439258 0.52804834 -389.45767 0 1712100 -389.45767 -389.45767 -0.18451896 -0.3077507 -0.0071658716 -0.23864032 -389.45767 0 1712200 -389.45767 -389.45767 -0.0017388872 0.017490516 -0.0012804802 -0.021426698 -389.45767 0 1712244 -389.45767 -389.45767 0.01005864 0.0030219889 0.023923142 0.003230789 -389.45767 0 Loop time of 0.305725 on 1 procs for 438 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 = -389.457479302 -389.45766621 -389.45766621 Force two-norm initial, final = 0.237016 3.15618e-05 Force max component initial, final = 0.163914 2.84081e-05 Final line search alpha, max atom move = 1 2.84081e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25468 | 0.25468 | 0.25468 | 0.0 | 83.30 Neigh | 0.010124 | 0.010124 | 0.010124 | 0.0 | 3.31 Comm | 0.0098627 | 0.0098627 | 0.0098627 | 0.0 | 3.23 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.12 Other | | 0.03061 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712244 -389.44126 -389.44126 64.462792 107.96081 -40.051433 125.479 -389.44126 0 1712300 -389.44137 -389.44137 0.52737126 0.45950853 0.41358024 0.70902501 -389.44137 0 1712400 -389.44137 -389.44137 -0.22890377 0.065831489 -0.39709036 -0.35545244 -389.44137 0 1712500 -389.44137 -389.44137 -0.2874689 -0.1928836 -0.11210602 -0.55741708 -389.44137 0 1712600 -389.44137 -389.44137 0.1529467 0.36478024 0.35384247 -0.2597826 -389.44137 0 1712700 -389.44137 -389.44137 0.0022494724 -0.033963464 0.026829057 0.013882824 -389.44137 0 1712800 -389.44137 -389.44137 8.6923298e-06 -4.072824e-06 -1.4977923e-05 4.5127737e-05 -389.44137 0 1712900 -389.44137 -389.44137 6.6811071e-06 2.4236255e-05 -5.4365557e-05 5.0172623e-05 -389.44137 0 1713000 -389.44137 -389.44137 3.3490486e-06 3.3307811e-06 3.2819281e-06 3.4344365e-06 -389.44137 0 1713100 -389.44137 -389.44137 3.8415851e-09 1.1022748e-08 3.7209162e-09 -3.2189088e-09 -389.44137 0 1713132 -389.44137 -389.44137 -2.1286196e-09 -3.0201208e-09 1.1983146e-09 -4.5640527e-09 -389.44137 0 Loop time of 0.632714 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 = -389.441258681 -389.441371743 -389.441371743 Force two-norm initial, final = 0.203448 1.28221e-11 Force max component initial, final = 0.148976 5.41854e-12 Final line search alpha, max atom move = 1 5.41854e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53298 | 0.53298 | 0.53298 | 0.0 | 84.24 Neigh | 0.012923 | 0.012923 | 0.012923 | 0.0 | 2.04 Comm | 0.020527 | 0.020527 | 0.020527 | 0.0 | 3.24 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.13 Other | | 0.06527 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713132 -389.42721 -389.42721 22.418243 -20.648334 -19.272811 107.17587 -389.42721 0 1713200 -389.42727 -389.42727 -7.8339265 -10.976816 -7.2785517 -5.2464122 -389.42727 0 1713300 -389.42728 -389.42728 0.0096813257 0.011781756 0.045266687 -0.028004467 -389.42728 0 1713400 -389.42728 -389.42728 0.019149642 -0.018511144 0.027319185 0.048640885 -389.42728 0 1713500 -389.42728 -389.42728 0.0001625048 0.0013212275 -0.001096595 0.00026288195 -389.42728 0 1713600 -389.42728 -389.42728 1.1648481e-05 4.2864625e-06 2.1004874e-05 9.6541061e-06 -389.42728 0 1713676 -389.42728 -389.42728 9.517586e-09 -7.242322e-08 8.5885654e-08 1.5090324e-08 -389.42728 0 Loop time of 0.37607 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427213847 -389.42727688 -389.42727688 Force two-norm initial, final = 0.132304 1.37462e-10 Force max component initial, final = 0.127257 1.01988e-10 Final line search alpha, max atom move = 1 1.01988e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31432 | 0.31432 | 0.31432 | 0.0 | 83.58 Neigh | 0.011926 | 0.011926 | 0.011926 | 0.0 | 3.17 Comm | 0.012322 | 0.012322 | 0.012322 | 0.0 | 3.28 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.13 Other | | 0.03692 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713676 -389.41438 -389.41438 25.551914 -47.297103 10.89481 113.05803 -389.41438 0 1713700 -389.41444 -389.41444 -10.646015 0.043755383 -20.310168 -11.671631 -389.41444 0 1713800 -389.41445 -389.41445 0.050126685 0.045721715 -0.083109085 0.18776743 -389.41445 0 1713900 -389.41445 -389.41445 0.23062359 0.29944118 0.20410026 0.18832932 -389.41445 0 1713951 -389.41445 -389.41445 -0.0058197374 -0.0057047311 0.0065240539 -0.018278535 -389.41445 0 Loop time of 0.211281 on 1 procs for 275 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414381679 -389.414450249 -389.414450249 Force two-norm initial, final = 0.146731 3.52865e-05 Force max component initial, final = 0.134246 2.1702e-05 Final line search alpha, max atom move = 1 2.1702e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1721 | 0.1721 | 0.1721 | 0.0 | 81.46 Neigh | 0.010467 | 0.010467 | 0.010467 | 0.0 | 4.95 Comm | 0.0070541 | 0.0070541 | 0.0070541 | 0.0 | 3.34 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.15 Other | | 0.02128 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713951 -389.41013 -389.41013 -38.370767 -199.94528 13.167312 71.665661 -389.41013 0 1714000 -389.4102 -389.4102 0.72102444 0.89316601 0.65913212 0.6107752 -389.4102 0 1714100 -389.4102 -389.4102 0.29151725 0.7597267 0.03599103 0.078834026 -389.4102 0 1714200 -389.4102 -389.4102 1.4781373e-05 -0.00059798201 0.0017252083 -0.0010828822 -389.4102 0 1714300 -389.4102 -389.4102 -0.00010892463 -0.001791115 0.00076910762 0.00069523349 -389.4102 0 1714400 -389.4102 -389.4102 1.5934198e-06 -4.3202549e-06 -4.041232e-06 1.3141746e-05 -389.4102 0 1714500 -389.4102 -389.4102 7.362009e-09 1.0937274e-08 1.0253086e-08 8.9566685e-10 -389.4102 0 1714524 -389.4102 -389.4102 8.2679462e-09 6.4245411e-09 1.1428819e-08 6.9504787e-09 -389.4102 0 Loop time of 0.390559 on 1 procs for 573 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410133663 -389.410204283 -389.410204283 Force two-norm initial, final = 0.253369 2.0235e-11 Force max component initial, final = 0.237426 1.35698e-11 Final line search alpha, max atom move = 1 1.35698e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33522 | 0.33522 | 0.33522 | 0.0 | 85.83 Neigh | 0.0036075 | 0.0036075 | 0.0036075 | 0.0 | 0.92 Comm | 0.012068 | 0.012068 | 0.012068 | 0.0 | 3.09 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.13 Other | | 0.03905 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714524 -389.41487 -389.41487 54.223026 13.517048 30.84207 118.30996 -389.41487 0 1714600 -389.41494 -389.41494 -0.26845289 -0.19393439 -0.51445848 -0.096965793 -389.41494 0 1714700 -389.41494 -389.41494 -0.18237921 -0.18261711 -0.19005085 -0.17446968 -389.41494 0 1714800 -389.41494 -389.41494 -0.01229627 -0.014081985 -0.012540235 -0.010266589 -389.41494 0 1714900 -389.41494 -389.41494 0.010545972 0.011516385 0.010003404 0.010118128 -389.41494 0 1714963 -389.41494 -389.41494 -0.00028258983 -0.00025646353 -0.00028660941 -0.00030469655 -389.41494 0 Loop time of 0.312155 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414868946 -389.41494079 -389.41494079 Force two-norm initial, final = 0.146973 5.98638e-07 Force max component initial, final = 0.140482 3.61784e-07 Final line search alpha, max atom move = 1 3.61784e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25465 | 0.25465 | 0.25465 | 0.0 | 81.58 Neigh | 0.017191 | 0.017191 | 0.017191 | 0.0 | 5.51 Comm | 0.010296 | 0.010296 | 0.010296 | 0.0 | 3.30 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.14 Other | | 0.02951 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714963 -389.42402 -389.42402 131.4799 178.10787 35.187587 181.14424 -389.42402 0 1715000 -389.42418 -389.42418 0.83982274 2.6533827 -1.0321024 0.89818788 -389.42418 0 1715100 -389.42421 -389.42421 -0.43768005 -0.55245898 -0.034163451 -0.72641771 -389.42421 0 1715200 -389.42421 -389.42421 0.030425699 -0.033657913 0.24640801 -0.121473 -389.42421 0 1715300 -389.42421 -389.42421 0.042689262 0.034984125 0.051068258 0.042015403 -389.42421 0 1715400 -389.42421 -389.42421 0.00093029263 0.00079395592 0.0020741061 -7.718413e-05 -389.42421 0 1715500 -389.42421 -389.42421 -3.0763334e-05 0.00032663686 -0.00018317904 -0.00023574783 -389.42421 0 1715600 -389.42421 -389.42421 -4.3568931e-06 2.5406081e-06 -3.7499771e-06 -1.186131e-05 -389.42421 0 1715700 -389.42421 -389.42421 -1.3070283e-07 2.4508792e-07 4.0585521e-07 -1.0430516e-06 -389.42421 0 1715800 -389.42421 -389.42421 -2.2124796e-09 -2.6791489e-09 -2.1277765e-09 -1.8305136e-09 -389.42421 0 1715883 -389.42421 -389.42421 2.8983648e-10 5.4182036e-10 -1.0745211e-09 1.4022101e-09 -389.42421 0 Loop time of 0.641456 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424016319 -389.424212522 -389.424212522 Force two-norm initial, final = 0.305344 4.50509e-12 Force max component initial, final = 0.215109 1.66519e-12 Final line search alpha, max atom move = 1 1.66519e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54848 | 0.54848 | 0.54848 | 0.0 | 85.51 Neigh | 0.0074909 | 0.0074909 | 0.0074909 | 0.0 | 1.17 Comm | 0.019844 | 0.019844 | 0.019844 | 0.0 | 3.09 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.13 Other | | 0.06463 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715883 -389.43532 -389.43532 166.74526 219.23169 26.870192 254.13389 -389.43532 0 1715900 -389.43561 -389.43561 -59.738199 -39.198626 -41.615421 -98.400549 -389.43561 0 1716000 -389.43577 -389.43577 -6.1503068 -7.7291979 -12.029481 1.3077582 -389.43577 0 1716100 -389.43578 -389.43578 -0.5697813 -1.0937285 -0.32747863 -0.28813681 -389.43578 0 1716200 -389.43578 -389.43578 -0.055954762 0.10486296 -0.066504794 -0.20622245 -389.43578 0 1716300 -389.43578 -389.43578 0.085641342 0.086868649 0.092669738 0.077385639 -389.43578 0 1716400 -389.43578 -389.43578 -0.0035769232 -0.0048734796 -0.0042260252 -0.0016312649 -389.43578 0 1716500 -389.43578 -389.43578 3.612448e-06 -4.8494877e-06 -3.2347414e-05 4.8034246e-05 -389.43578 0 1716600 -389.43578 -389.43578 1.3289926e-06 -1.5558787e-06 3.5550787e-06 1.9877777e-06 -389.43578 0 1716700 -389.43578 -389.43578 -8.0355321e-08 -1.0590149e-07 -1.1634381e-07 -1.8820656e-08 -389.43578 0 1716740 -389.43578 -389.43578 -7.5103446e-09 -1.1816933e-08 -9.3534399e-09 -1.3606606e-09 -389.43578 0 Loop time of 0.570282 on 1 procs for 857 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435315905 -389.435776986 -389.435776986 Force two-norm initial, final = 0.401261 2.85493e-11 Force max component initial, final = 0.30184 1.40365e-11 Final line search alpha, max atom move = 1 1.40365e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48072 | 0.48072 | 0.48072 | 0.0 | 84.29 Neigh | 0.015757 | 0.015757 | 0.015757 | 0.0 | 2.76 Comm | 0.01802 | 0.01802 | 0.01802 | 0.0 | 3.16 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.12 Other | | 0.05493 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716740 -389.44777 -389.44777 156.98624 148.46052 17.495738 305.00247 -389.44777 0 1716800 -389.44843 -389.44843 18.562231 16.751849 17.192682 21.742162 -389.44843 0 1716900 -389.44846 -389.44846 -0.40204604 0.1155108 -0.52874853 -0.79290038 -389.44846 0 1717000 -389.44846 -389.44846 -0.19408142 -0.06707591 0.78622871 -1.3013971 -389.44846 0 1717100 -389.44846 -389.44846 -0.46361831 -1.6925504 2.8671785 -2.565483 -389.44846 0 1717200 -389.44846 -389.44846 0.12575671 0.3809702 0.2902772 -0.29397727 -389.44846 0 1717300 -389.44846 -389.44846 -0.040183166 -0.18033755 0.03209634 0.027691716 -389.44846 0 1717400 -389.44846 -389.44846 0.052800853 0.057384061 0.10016563 0.00085286933 -389.44846 0 1717445 -389.44846 -389.44846 -0.029954559 -0.048038327 -0.027545889 -0.01427946 -389.44846 0 Loop time of 0.493715 on 1 procs for 705 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447771037 -389.448461135 -389.448461135 Force two-norm initial, final = 0.40519 7.87339e-05 Force max component initial, final = 0.362352 5.70843e-05 Final line search alpha, max atom move = 1 5.70843e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40791 | 0.40791 | 0.40791 | 0.0 | 82.62 Neigh | 0.021773 | 0.021773 | 0.021773 | 0.0 | 4.41 Comm | 0.016008 | 0.016008 | 0.016008 | 0.0 | 3.24 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.12 Other | | 0.04729 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717445 -389.45913 -389.45913 162.55547 94.282716 25.879667 367.50404 -389.45913 0 1717500 -389.46025 -389.46025 -6.1284701 -4.1119461 -2.866144 -11.40732 -389.46025 0 1717600 -389.46036 -389.46036 -1.6586985 -2.2064383 -0.40056305 -2.369094 -389.46036 0 1717700 -389.46036 -389.46036 -0.69836044 -0.88726331 -0.79138447 -0.41643353 -389.46036 0 1717800 -389.46036 -389.46036 -0.024822488 -0.11940977 -0.18057809 0.22552039 -389.46036 0 1717900 -389.46036 -389.46036 -0.052407287 0.038097983 -0.019676926 -0.17564292 -389.46036 0 1718000 -389.46036 -389.46036 -0.02685451 -0.040134819 -0.05940767 0.018978958 -389.46036 0 1718100 -389.46036 -389.46036 -0.10183485 -0.17816584 -0.010909132 -0.11642956 -389.46036 0 1718200 -389.46036 -389.46036 -0.0049115866 -0.0021266809 0.044800456 -0.057408535 -389.46036 0 1718300 -389.46036 -389.46036 -0.00090168802 0.0013007218 -0.00019967739 -0.0038061084 -389.46036 0 1718400 -389.46036 -389.46036 -9.8806788e-05 -0.00018444916 -9.3491321e-05 -1.8479879e-05 -389.46036 0 1718419 -389.46036 -389.46036 4.2289389e-06 6.8212779e-05 -2.1938379e-05 -3.3587583e-05 -389.46036 0 Loop time of 0.673246 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459125342 -389.460361979 -389.460361979 Force two-norm initial, final = 0.453921 1.16072e-07 Force max component initial, final = 0.436734 8.1096e-08 Final line search alpha, max atom move = 1 8.1096e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55829 | 0.55829 | 0.55829 | 0.0 | 82.92 Neigh | 0.026234 | 0.026234 | 0.026234 | 0.0 | 3.90 Comm | 0.022053 | 0.022053 | 0.022053 | 0.0 | 3.28 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.13 Other | | 0.06564 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718419 -389.46581 -389.46581 25.570715 -6.9021927 22.296311 61.318027 -389.46581 0 1718500 -389.46584 -389.46584 -0.42715543 2.7015591 -2.3630296 -1.6199958 -389.46584 0 1718600 -389.46584 -389.46584 -0.53093055 -0.54400596 -0.59239838 -0.4563873 -389.46584 0 1718700 -389.46584 -389.46584 0.19562095 0.28144918 0.10276786 0.2026458 -389.46584 0 1718800 -389.46584 -389.46584 0.00066715676 0.031996964 -0.01763633 -0.012359164 -389.46584 0 1718900 -389.46584 -389.46584 0.00015444053 0.0042027346 -0.0030149026 -0.00072451049 -389.46584 0 1718911 -389.46584 -389.46584 -0.00031592207 -0.0037685173 0.0022777098 0.00054304122 -389.46584 0 Loop time of 0.324607 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465809792 -389.465841761 -389.465841761 Force two-norm initial, final = 0.0784114 6.23285e-06 Force max component initial, final = 0.0728956 4.48056e-06 Final line search alpha, max atom move = 1 4.48056e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27431 | 0.27431 | 0.27431 | 0.0 | 84.51 Neigh | 0.0078707 | 0.0078707 | 0.0078707 | 0.0 | 2.42 Comm | 0.010408 | 0.010408 | 0.010408 | 0.0 | 3.21 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.13 Other | | 0.03151 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718911 -389.45891 -389.45891 -113.52726 -91.637365 10.167698 -259.11212 -389.45891 0 1719000 -389.45947 -389.45947 -0.0083403375 -0.34116351 -1.4427727 1.7589152 -389.45947 0 1719100 -389.4595 -389.4595 0.74172495 1.3737936 0.80402573 0.047355509 -389.4595 0 1719200 -389.4595 -389.4595 0.30886466 0.4994298 0.30608678 0.1210774 -389.4595 0 1719300 -389.4595 -389.4595 0.2283254 0.31308888 0.37302251 -0.0011351742 -389.4595 0 1719400 -389.4595 -389.4595 0.026865314 0.042219266 0.030296379 0.0080802959 -389.4595 0 1719500 -389.4595 -389.4595 0.026257105 0.026145293 0.074704458 -0.022078437 -389.4595 0 1719600 -389.4595 -389.4595 0.095484358 0.15015268 0.05455019 0.081750199 -389.4595 0 1719700 -389.4595 -389.4595 -0.017552303 0.0011659052 -0.047669487 -0.0061533272 -389.4595 0 1719800 -389.4595 -389.4595 -0.0040210448 0.00077081125 -0.00017900863 -0.012654937 -389.4595 0 1719900 -389.4595 -389.4595 0.042003902 0.041590696 0.044836379 0.039584632 -389.4595 0 1720000 -389.4595 -389.4595 -0.00012958254 -0.0003470538 -0.00028164151 0.00023994768 -389.4595 0 1720070 -389.4595 -389.4595 -7.3903207e-07 -6.73488e-06 7.4436631e-06 -2.9258794e-06 -389.4595 0 Loop time of 0.81477 on 1 procs for 1159 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458905665 -389.459503217 -389.459503217 Force two-norm initial, final = 0.328333 4.02902e-08 Force max component initial, final = 0.308056 8.84604e-09 Final line search alpha, max atom move = 1 8.84604e-09 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67318 | 0.67318 | 0.67318 | 0.0 | 82.62 Neigh | 0.034417 | 0.034417 | 0.034417 | 0.0 | 4.22 Comm | 0.026899 | 0.026899 | 0.026899 | 0.0 | 3.30 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.13 Other | | 0.07906 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720070 -389.4364 -389.4364 -150.79913 -126.8966 -2.6690095 -322.8318 -389.4364 0 1720100 -389.43701 -389.43701 -39.295391 -38.659171 -36.940866 -42.286137 -389.43701 0 1720200 -389.43712 -389.43712 -2.6953802 -4.4099315 0.74914744 -4.4253567 -389.43712 0 1720300 -389.43712 -389.43712 -1.3596703 -1.2502062 -1.1738502 -1.6549544 -389.43712 0 1720400 -389.43712 -389.43712 -0.22440908 -0.12304559 -0.30402288 -0.24615876 -389.43712 0 1720500 -389.43712 -389.43712 0.14892197 0.12599833 0.095720114 0.22504746 -389.43712 0 1720600 -389.43712 -389.43712 0.0081758125 0.00035455659 0.034329314 -0.010156433 -389.43712 0 1720700 -389.43712 -389.43712 0.036202838 0.036000267 -0.010615929 0.083224176 -389.43712 0 1720800 -389.43712 -389.43712 0.00022293032 -0.00071036168 -0.0015808928 0.0029600455 -389.43712 0 1720894 -389.43712 -389.43712 0.00012004127 0.00010656043 0.00045309811 -0.00019953473 -389.43712 0 Loop time of 0.547433 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436403701 -389.437122914 -389.437122914 Force two-norm initial, final = 0.414025 6.1392e-07 Force max component initial, final = 0.383707 5.38309e-07 Final line search alpha, max atom move = 1 5.38309e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45682 | 0.45682 | 0.45682 | 0.0 | 83.45 Neigh | 0.020844 | 0.020844 | 0.020844 | 0.0 | 3.81 Comm | 0.01753 | 0.01753 | 0.01753 | 0.0 | 3.20 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.13 Other | | 0.05138 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720894 -389.39129 -389.39129 -68.413977 -121.35279 -4.0998834 -79.78926 -389.39129 0 1720900 -389.39151 -389.39151 39.313101 63.861583 16.086367 37.991354 -389.39151 0 1721000 -389.39154 -389.39154 0.022586577 -1.1165551 0.58471716 0.59959767 -389.39154 0 1721100 -389.39154 -389.39154 -0.047819853 -0.054748187 0.03148421 -0.12019558 -389.39154 0 1721200 -389.39154 -389.39154 -2.4696829e-05 0.00013055944 -0.00024161361 3.6963682e-05 -389.39154 0 1721300 -389.39154 -389.39154 -5.9702755e-06 3.5413168e-06 -4.4362963e-06 -1.7015847e-05 -389.39154 0 1721400 -389.39154 -389.39154 2.2458419e-08 1.4901413e-09 -2.8451223e-10 6.6169629e-08 -389.39154 0 1721413 -389.39154 -389.39154 4.950055e-10 2.4437005e-09 -1.1829018e-09 2.2421779e-10 -389.39154 0 Loop time of 0.34086 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391290848 -389.391535862 -389.391535862 Force two-norm initial, final = 0.183285 5.80238e-12 Force max component initial, final = 0.144194 2.90376e-12 Final line search alpha, max atom move = 1 2.90376e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29388 | 0.29388 | 0.29388 | 0.0 | 86.22 Neigh | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.70 Comm | 0.01052 | 0.01052 | 0.01052 | 0.0 | 3.09 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.14 Other | | 0.03352 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721413 -389.31652 -389.31652 74.258075 -43.144041 -6.2820259 272.20029 -389.31652 0 1721500 -389.31848 -389.31848 -15.355753 -17.252577 -14.243184 -14.571496 -389.31848 0 1721600 -389.31849 -389.31849 0.10802281 -0.14882315 0.14864969 0.3242419 -389.31849 0 1721700 -389.31849 -389.31849 0.017736949 0.019384614 0.016701065 0.017125167 -389.31849 0 1721800 -389.31849 -389.31849 -0.0024355914 0.0059393619 0.002742942 -0.015989078 -389.31849 0 1721827 -389.31849 -389.31849 -0.00037721404 -0.0026221364 0.0034358786 -0.0019453844 -389.31849 0 Loop time of 0.286931 on 1 procs for 414 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316519187 -389.318493244 -389.318493244 Force two-norm initial, final = 0.36545 5.71473e-06 Force max component initial, final = 0.323407 4.08259e-06 Final line search alpha, max atom move = 1 4.08259e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23371 | 0.23371 | 0.23371 | 0.0 | 81.45 Neigh | 0.016718 | 0.016718 | 0.016718 | 0.0 | 5.83 Comm | 0.0093832 | 0.0093832 | 0.0093832 | 0.0 | 3.27 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.12 Other | | 0.02671 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 49 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721827 -389.21856 -389.21856 207.62839 51.591653 25.311979 545.98153 -389.21856 0 1721900 -389.22332 -389.22332 -24.924593 2.5964503 -45.429905 -31.940323 -389.22332 0 1722000 -389.22344 -389.22344 -0.77699876 -0.89163798 -1.2241287 -0.21522962 -389.22344 0 1722100 -389.22344 -389.22344 0.019947059 -0.96711497 1.0245248 0.0024313502 -389.22344 0 1722200 -389.22344 -389.22344 -0.055963427 -0.046934177 -0.070380719 -0.050575386 -389.22344 0 1722300 -389.22344 -389.22344 -7.9592888e-05 0.0003142458 -0.00018557873 -0.00036744573 -389.22344 0 1722400 -389.22344 -389.22344 9.1017301e-05 9.2731453e-05 0.00010304351 7.7276938e-05 -389.22344 0 1722500 -389.22344 -389.22344 5.1318839e-07 3.913383e-07 5.2397066e-07 6.242562e-07 -389.22344 0 1722589 -389.22344 -389.22344 -2.120978e-08 2.1436529e-07 1.5595715e-07 -4.3395178e-07 -389.22344 0 Loop time of 0.500629 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218559089 -389.223438721 -389.223438721 Force two-norm initial, final = 0.696542 6.14094e-10 Force max component initial, final = 0.648786 5.15571e-10 Final line search alpha, max atom move = 1 5.15571e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41039 | 0.41039 | 0.41039 | 0.0 | 81.98 Neigh | 0.027533 | 0.027533 | 0.027533 | 0.0 | 5.50 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 3.23 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.12 Other | | 0.04581 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 91 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722589 -389.1092 -389.1092 324.68429 177.695 77.287403 719.07048 -389.1092 0 1722600 -389.11504 -389.11504 36.071393 -31.607086 8.8304166 130.99085 -389.11504 0 1722700 -389.11591 -389.11591 0.3156299 -0.0063777181 0.46609817 0.48716926 -389.11591 0 1722800 -389.11593 -389.11593 0.80260967 1.5435132 -0.66767766 1.5319935 -389.11593 0 1722900 -389.11593 -389.11593 -0.015740963 -0.08377735 0.029649282 0.0069051789 -389.11593 0 1723000 -389.11593 -389.11593 -0.0096369629 -0.0038644251 -0.01514046 -0.0099060036 -389.11593 0 1723037 -389.11593 -389.11593 0.021558707 0.0091872221 0.017552551 0.03793635 -389.11593 0 Loop time of 0.300815 on 1 procs for 448 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.109197635 -389.115931086 -389.115931086 Force two-norm initial, final = 0.934207 5.36004e-05 Force max component initial, final = 0.854776 4.50948e-05 Final line search alpha, max atom move = 1 4.50948e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24257 | 0.24257 | 0.24257 | 0.0 | 80.64 Neigh | 0.020658 | 0.020658 | 0.020658 | 0.0 | 6.87 Comm | 0.0099628 | 0.0099628 | 0.0099628 | 0.0 | 3.31 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.12 Other | | 0.02718 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723037 -388.9964 -388.9964 413.80912 298.76609 123.16353 819.49773 -388.9964 0 1723100 -389.00477 -389.00477 27.303279 12.210931 28.623627 41.07528 -389.00477 0 1723200 -389.00492 -389.00492 0.053633289 -0.0051592346 0.49059395 -0.32453485 -389.00492 0 1723300 -389.00492 -389.00492 0.44191524 0.47021574 0.33958692 0.51594305 -389.00492 0 1723400 -389.00492 -389.00492 0.12159545 0.1231517 0.1284657 0.11316894 -389.00492 0 1723500 -389.00492 -389.00492 -0.033674449 -0.034235342 -0.038664316 -0.028123689 -389.00492 0 1723525 -389.00492 -389.00492 0.00036201234 0.00065672354 0.00050620679 -7.6893298e-05 -389.00492 0 Loop time of 0.330209 on 1 procs for 488 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 = -388.996396761 -389.004923621 -389.004923621 Force two-norm initial, final = 1.09952 2.9986e-06 Force max component initial, final = 0.974579 7.81446e-07 Final line search alpha, max atom move = 1 7.81446e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26074 | 0.26074 | 0.26074 | 0.0 | 78.96 Neigh | 0.028099 | 0.028099 | 0.028099 | 0.0 | 8.51 Comm | 0.011251 | 0.011251 | 0.011251 | 0.0 | 3.41 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.13 Other | | 0.02961 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723525 -388.88594 -388.88594 440.65874 322.57389 121.1943 878.20803 -388.88594 0 1723600 -388.89548 -388.89548 20.372874 -2.9314867 45.264078 18.786031 -388.89548 0 1723700 -388.89566 -388.89566 -0.23107509 -0.49592496 -0.10420153 -0.093098778 -388.89566 0 1723800 -388.89566 -388.89566 -0.15527852 -0.33332458 0.010820926 -0.14333189 -388.89566 0 1723900 -388.89566 -388.89566 0.021910398 0.18307804 -0.34580831 0.22846146 -388.89566 0 1724000 -388.89566 -388.89566 -0.14925377 -0.12920361 -0.16042762 -0.15813008 -388.89566 0 1724100 -388.89566 -388.89566 -0.010028124 -0.014223475 0.049634914 -0.065495811 -388.89566 0 1724200 -388.89566 -388.89566 -0.0067881669 0.043468921 -0.026157108 -0.037676314 -388.89566 0 1724300 -388.89566 -388.89566 0.0036133338 0.0020328972 -0.0068296053 0.01563671 -388.89566 0 1724355 -388.89566 -388.89566 -0.0010018115 -0.0063709704 0.0018502778 0.0015152581 -388.89566 0 Loop time of 0.547964 on 1 procs for 830 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 = -388.88594242 -388.895659308 -388.895659308 Force two-norm initial, final = 1.17369 8.13921e-06 Force max component initial, final = 1.04498 7.58562e-06 Final line search alpha, max atom move = 1 7.58562e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45635 | 0.45635 | 0.45635 | 0.0 | 83.28 Neigh | 0.020203 | 0.020203 | 0.020203 | 0.0 | 3.69 Comm | 0.018137 | 0.018137 | 0.018137 | 0.0 | 3.31 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.04 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.12 Other | | 0.05238 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724355 -388.78207 -388.78207 412.64563 264.41083 102.58527 870.94079 -388.78207 0 1724400 -388.79167 -388.79167 -68.54813 -105.77405 -32.531035 -67.339307 -388.79167 0 1724500 -388.79224 -388.79224 -16.496076 -18.90881 -15.467356 -15.112063 -388.79224 0 1724600 -388.79227 -388.79227 0.21524014 -0.20798225 1.2479931 -0.39429047 -388.79227 0 1724700 -388.79227 -388.79227 -0.34446244 -0.29544405 -0.49757754 -0.24036572 -388.79227 0 1724800 -388.79227 -388.79227 0.42434518 0.46816441 0.53352129 0.27134984 -388.79227 0 1724900 -388.79227 -388.79227 -0.023136341 -0.035486869 -0.058652348 0.024730194 -388.79227 0 1725000 -388.79227 -388.79227 -0.0030362928 -0.0044237935 -0.0024443993 -0.0022406858 -388.79227 0 1725100 -388.79227 -388.79227 -0.00052655216 -0.00054124195 -0.0005236508 -0.00051476373 -388.79227 0 1725200 -388.79227 -388.79227 -7.5115403e-10 4.8356155e-09 -5.1593333e-09 -1.9297443e-09 -388.79227 0 1725300 -388.79227 -388.79227 -7.3149162e-10 8.7377496e-10 -2.1686052e-09 -8.9964466e-10 -388.79227 0 1725342 -388.79227 -388.79227 3.4206201e-09 3.0527408e-09 4.6703366e-09 2.538783e-09 -388.79227 0 Loop time of 0.685878 on 1 procs for 987 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.78206525 -388.792268742 -388.792268742 Force two-norm initial, final = 1.13934 7.57458e-12 Force max component initial, final = 1.03698 5.56444e-12 Final line search alpha, max atom move = 1 5.56444e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56299 | 0.56299 | 0.56299 | 0.0 | 82.08 Neigh | 0.028359 | 0.028359 | 0.028359 | 0.0 | 4.13 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 3.32 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.12 Other | | 0.07075 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725342 -388.69036 -388.69036 475.25095 374.9508 160.30834 890.49373 -388.69036 0 1725400 -388.70239 -388.70239 -15.819421 -69.540306 12.520503 9.5615418 -388.70239 0 1725500 -388.70335 -388.70335 -0.79781645 -1.6210428 -1.5357829 0.76337637 -388.70335 0 1725600 -388.70336 -388.70336 0.77572236 0.93421893 0.85448706 0.5384611 -388.70336 0 1725700 -388.70336 -388.70336 0.0067481785 0.013369472 -0.19045306 0.19732812 -388.70336 0 1725800 -388.70336 -388.70336 6.2802159e-05 -0.00017610232 6.3082197e-05 0.0003014266 -388.70336 0 1725900 -388.70336 -388.70336 0.00031651053 0.0003869178 0.00029048471 0.00027212907 -388.70336 0 1726000 -388.70336 -388.70336 -4.604936e-05 -5.4972927e-05 -4.2546355e-05 -4.0628797e-05 -388.70336 0 1726043 -388.70336 -388.70336 6.7439208e-06 -6.4021668e-07 1.0441659e-05 1.043032e-05 -388.70336 0 Loop time of 0.494545 on 1 procs for 701 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 = -388.690364517 -388.703359554 -388.703359554 Force two-norm initial, final = 1.21176 1.76995e-08 Force max component initial, final = 1.06098 1.24535e-08 Final line search alpha, max atom move = 1 1.24535e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39332 | 0.39332 | 0.39332 | 0.0 | 79.53 Neigh | 0.038565 | 0.038565 | 0.038565 | 0.0 | 7.80 Comm | 0.016791 | 0.016791 | 0.016791 | 0.0 | 3.40 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.11 Other | | 0.04517 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726043 -388.62585 -388.62585 457.80871 418.51342 203.51282 751.39988 -388.62585 0 1726100 -388.64052 -388.64052 21.743989 42.887881 15.282511 7.0615752 -388.64052 0 1726200 -388.64241 -388.64241 16.612994 5.5198056 21.808736 22.510441 -388.64241 0 1726300 -388.64279 -388.64279 -3.8973683 4.1633191 -11.959696 -3.8957279 -388.64279 0 1726400 -388.64282 -388.64282 -0.67852551 3.9316321 -3.66603 -2.3011786 -388.64282 0 1726500 -388.64283 -388.64283 -1.1019133 -1.2164076 -1.1923232 -0.897009 -388.64283 0 1726600 -388.64283 -388.64283 0.69910942 0.55107734 0.93697907 0.60927185 -388.64283 0 1726700 -388.64283 -388.64283 -0.32643967 -0.24145352 -0.55808582 -0.17977968 -388.64283 0 1726800 -388.64283 -388.64283 -0.01439439 0.13111152 -0.15308852 -0.021206164 -388.64283 0 1726900 -388.64283 -388.64283 0.010618238 0.011302667 0.010272244 0.010279803 -388.64283 0 1727000 -388.64283 -388.64283 0.00023903539 -8.9045343e-05 0.00046339545 0.00034275605 -388.64283 0 1727100 -388.64283 -388.64283 -1.2801089e-05 -1.3418417e-05 -1.320668e-05 -1.177817e-05 -388.64283 0 1727164 -388.64283 -388.64283 -2.8406482e-07 1.0325647e-08 -5.4385679e-07 -3.1866333e-07 -388.64283 0 Loop time of 0.784595 on 1 procs for 1121 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 = -388.625845591 -388.642826811 -388.642826811 Force two-norm initial, final = 1.09124 4.53208e-09 Force max component initial, final = 0.896158 1.06744e-09 Final line search alpha, max atom move = 1 1.06744e-09 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62718 | 0.62718 | 0.62718 | 0.0 | 79.94 Neigh | 0.05724 | 0.05724 | 0.05724 | 0.0 | 7.30 Comm | 0.026428 | 0.026428 | 0.026428 | 0.0 | 3.37 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.12 Other | | 0.07262 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14208 Ave neighs/atom = 122.483 Neighbor list builds = 188 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727164 -388.60299 -388.60299 289.90112 357.87631 114.90998 396.91706 -388.60299 0 1727200 -388.61229 -388.61229 -275.56783 -342.03261 -244.23199 -240.43889 -388.61229 0 1727300 -388.61645 -388.61645 -6.8299846 9.199131 -17.409047 -12.280037 -388.61645 0 1727400 -388.61677 -388.61677 3.6861439 1.3253515 7.6300512 2.1030292 -388.61677 0 1727500 -388.61678 -388.61678 -0.77628483 -0.38445269 -0.35971511 -1.5846867 -388.61678 0 1727600 -388.61678 -388.61678 -1.5135825 -0.24211771 -2.0734455 -2.2251844 -388.61678 0 1727700 -388.61678 -388.61678 -0.34011685 -0.06876401 -0.676325 -0.27526152 -388.61678 0 1727800 -388.61678 -388.61678 -0.17258588 -0.10458314 -0.33701913 -0.076155384 -388.61678 0 1727900 -388.61678 -388.61678 0.25321104 0.033198172 0.16545459 0.56098035 -388.61678 0 1728000 -388.61678 -388.61678 -0.00087681952 -0.00019942232 -0.00079715675 -0.0016338795 -388.61678 0 1728019 -388.61678 -388.61678 1.3618367e-05 0.00083568514 0.00074168704 -0.0015365171 -388.61678 0 Loop time of 0.587409 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.602993431 -388.616784423 -388.616784423 Force two-norm initial, final = 0.682047 1.10258e-05 Force max component initial, final = 0.474284 2.48137e-06 Final line search alpha, max atom move = 1 2.48137e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46609 | 0.46609 | 0.46609 | 0.0 | 79.35 Neigh | 0.047013 | 0.047013 | 0.047013 | 0.0 | 8.00 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 3.42 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.12 Other | | 0.05335 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 152 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728019 -388.60551 -388.60551 462.67552 481.38351 162.6393 744.00375 -388.60551 0 1728100 -388.6233 -388.6233 38.937622 6.2308127 53.002062 57.579992 -388.6233 0 1728200 -388.62538 -388.62538 0.60862552 -4.1098221 10.620862 -4.6851629 -388.62538 0 1728300 -388.62544 -388.62544 4.0774161 6.8407073 1.8164798 3.5750613 -388.62544 0 1728400 -388.62545 -388.62545 0.4938908 -2.2869868 3.5832082 0.18545098 -388.62545 0 1728500 -388.62545 -388.62545 -0.89564762 -1.0286824 -0.31615892 -1.3421015 -388.62545 0 1728600 -388.62545 -388.62545 -0.10481689 0.054398332 -0.10432981 -0.26451918 -388.62545 0 1728671 -388.62545 -388.62545 0.0079841522 0.0046266606 0.0063278731 0.012997923 -388.62545 0 Loop time of 0.500299 on 1 procs for 652 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.605512592 -388.625450509 -388.625450509 Force two-norm initial, final = 1.09603 4.01013e-05 Force max component initial, final = 0.890523 1.55595e-05 Final line search alpha, max atom move = 1 1.55595e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37633 | 0.37633 | 0.37633 | 0.0 | 75.22 Neigh | 0.059937 | 0.059937 | 0.059937 | 0.0 | 11.98 Comm | 0.018388 | 0.018388 | 0.018388 | 0.0 | 3.68 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.12 Other | | 0.04496 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728671 -388.6477 -388.6477 256.3361 325.98891 74.480441 368.53896 -388.6477 0 1728700 -388.64989 -388.64989 -15.758197 1.2623545 1.339638 -49.876583 -388.64989 0 1728800 -388.6504 -388.6504 -2.8342084 -9.1713696 -11.390534 12.059279 -388.6504 0 1728900 -388.65041 -388.65041 -3.067344 -2.280955 -3.3271897 -3.5938873 -388.65041 0 1729000 -388.65041 -388.65041 -0.14639458 -0.16687025 -0.14341273 -0.12890077 -388.65041 0 1729100 -388.65041 -388.65041 -0.053702653 -0.070995417 -0.055348984 -0.034763558 -388.65041 0 1729200 -388.65041 -388.65041 0.00022780322 0.00044322071 -0.00042995921 0.00067014815 -388.65041 0 1729300 -388.65041 -388.65041 1.0929155e-06 1.2039176e-06 8.1234898e-07 1.2624798e-06 -388.65041 0 1729362 -388.65041 -388.65041 -2.5139508e-09 1.7107442e-07 -1.2755533e-08 -1.6586074e-07 -388.65041 0 Loop time of 0.498177 on 1 procs for 691 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 = -388.647700662 -388.650411292 -388.650411292 Force two-norm initial, final = 0.605658 6.37507e-10 Force max component initial, final = 0.442129 2.0531e-10 Final line search alpha, max atom move = 1 2.0531e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40559 | 0.40559 | 0.40559 | 0.0 | 81.42 Neigh | 0.027137 | 0.027137 | 0.027137 | 0.0 | 5.45 Comm | 0.0165 | 0.0165 | 0.0165 | 0.0 | 3.31 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.13 Other | | 0.04813 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729362 -388.66745 -388.66745 153.36799 179.49551 53.296258 227.31221 -388.66745 0 1729400 -388.6682 -388.6682 -5.5814956 -7.3045807 -5.4563686 -3.9835376 -388.6682 0 1729500 -388.66835 -388.66835 0.46731769 1.537534 -0.31480217 0.17922123 -388.66835 0 1729600 -388.66835 -388.66835 -0.28271118 0.15171899 -0.83732169 -0.16253083 -388.66835 0 1729700 -388.66835 -388.66835 -0.18413671 0.022092773 -0.40180251 -0.1727004 -388.66835 0 1729800 -388.66835 -388.66835 -0.026709007 -0.10785814 -0.12610327 0.15383439 -388.66835 0 1729900 -388.66835 -388.66835 0.001389094 0.0014132897 0.002444913 0.00030907912 -388.66835 0 1729977 -388.66835 -388.66835 -8.7908e-05 -8.7633937e-05 -8.6074316e-05 -9.0015746e-05 -388.66835 0 Loop time of 0.445548 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.667449758 -388.66834849 -388.66834849 Force two-norm initial, final = 0.358797 1.91241e-07 Force max component initial, final = 0.272876 1.08069e-07 Final line search alpha, max atom move = 1 1.08069e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36559 | 0.36559 | 0.36559 | 0.0 | 82.05 Neigh | 0.019984 | 0.019984 | 0.019984 | 0.0 | 4.49 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 3.34 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.12 Other | | 0.04442 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729977 -388.67516 -388.67516 61.690853 72.640315 21.816455 90.615788 -388.67516 0 1730000 -388.67526 -388.67526 -4.6775616 -3.6326716 -5.8764601 -4.5235533 -388.67526 0 1730100 -388.67529 -388.67529 -0.39624445 -0.5862923 -0.41553786 -0.18690318 -388.67529 0 1730200 -388.67529 -388.67529 -0.2544074 -0.45318777 0.21270416 -0.52273858 -388.67529 0 1730300 -388.67529 -388.67529 -0.48203822 -0.4037176 -0.32236067 -0.72003639 -388.67529 0 1730400 -388.67529 -388.67529 0.00012384413 0.064685541 -0.10473717 0.040423157 -388.67529 0 1730500 -388.67529 -388.67529 -0.0014917638 -0.0041751467 -0.0001792455 -0.00012089929 -388.67529 0 1730537 -388.67529 -388.67529 -0.0001569048 -0.00029634063 -0.00015254414 -2.1829628e-05 -388.67529 0 Loop time of 0.369893 on 1 procs for 560 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.675157554 -388.675292706 -388.675292706 Force two-norm initial, final = 0.14395 4.06099e-07 Force max component initial, final = 0.108818 3.55895e-07 Final line search alpha, max atom move = 1 3.55895e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31069 | 0.31069 | 0.31069 | 0.0 | 84.00 Neigh | 0.0088577 | 0.0088577 | 0.0088577 | 0.0 | 2.39 Comm | 0.012009 | 0.012009 | 0.012009 | 0.0 | 3.25 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.15 Other | | 0.03768 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730537 -388.66956 -388.66956 -49.763925 -58.974875 -17.580442 -72.736459 -388.66956 0 1730600 -388.66965 -388.66965 0.005600259 0.0072343681 0.085237504 -0.075671095 -388.66965 0 1730700 -388.66965 -388.66965 0.0031543984 0.023743432 -0.053743544 0.039463307 -388.66965 0 1730800 -388.66965 -388.66965 -0.0012635397 0.0021048501 -0.0029268001 -0.0029686691 -388.66965 0 1730900 -388.66965 -388.66965 0.00097285324 -0.024533853 0.024702457 0.0027499561 -388.66965 0 1730971 -388.66965 -388.66965 -0.00067185828 -0.00050318575 -0.0007770379 -0.00073535118 -388.66965 0 Loop time of 0.295312 on 1 procs for 434 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 = -388.669564954 -388.669653299 -388.669653299 Force two-norm initial, final = 0.116053 1.60779e-06 Force max component initial, final = 0.0873589 9.33129e-07 Final line search alpha, max atom move = 1 9.33129e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24972 | 0.24972 | 0.24972 | 0.0 | 84.56 Neigh | 0.0053382 | 0.0053382 | 0.0053382 | 0.0 | 1.81 Comm | 0.0096049 | 0.0096049 | 0.0096049 | 0.0 | 3.25 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.13 Other | | 0.0302 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730971 -388.652 -388.652 -137.54975 -164.2735 -48.01 -200.36575 -388.652 0 1731000 -388.65262 -388.65262 7.2486131 4.0853213 5.0652384 12.59528 -388.65262 0 1731100 -388.65273 -388.65273 1.4006089 -2.0755286 4.5659721 1.7113833 -388.65273 0 1731200 -388.65273 -388.65273 -0.24472044 -0.50022689 -0.24748358 0.013549151 -388.65273 0 1731300 -388.65273 -388.65273 -0.19700128 -0.31284765 -0.31007313 0.031916949 -388.65273 0 1731400 -388.65273 -388.65273 -0.0019056409 0.022905142 -0.0043039152 -0.024318149 -388.65273 0 1731500 -388.65273 -388.65273 -0.0014202237 0.0050680687 -0.0078497719 -0.0014789677 -388.65273 0 1731600 -388.65273 -388.65273 -0.00010751677 -6.2913893e-05 -0.00022209719 -3.7539226e-05 -388.65273 0 1731686 -388.65273 -388.65273 -1.7152768e-06 1.9534548e-05 -2.2358492e-05 -2.3218862e-06 -388.65273 0 Loop time of 0.483469 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 = energy tolerance Energy initial, next-to-last, final = -388.651999986 -388.652727772 -388.652727772 Force two-norm initial, final = 0.320905 3.61098e-08 Force max component initial, final = 0.240619 2.68402e-08 Final line search alpha, max atom move = 1 2.68402e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40161 | 0.40161 | 0.40161 | 0.0 | 83.07 Neigh | 0.017073 | 0.017073 | 0.017073 | 0.0 | 3.53 Comm | 0.015733 | 0.015733 | 0.015733 | 0.0 | 3.25 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.13 Other | | 0.0483 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731686 -388.6263 -388.6263 -199.44053 -234.25288 -69.778366 -294.29034 -388.6263 0 1731700 -388.62753 -388.62753 32.500233 -74.242012 117.95964 53.783075 -388.62753 0 1731800 -388.62812 -388.62812 -23.556849 -21.097346 -11.845874 -37.727329 -388.62812 0 1731900 -388.62815 -388.62815 -0.45721042 -2.1955592 2.4554664 -1.6315384 -388.62815 0 1732000 -388.62815 -388.62815 0.058049168 0.065242003 0.019017099 0.089888403 -388.62815 0 1732100 -388.62815 -388.62815 0.018239069 0.023757032 0.016205937 0.014754236 -388.62815 0 1732109 -388.62815 -388.62815 -0.0074835795 -0.0056439515 -0.014563468 -0.002243319 -388.62815 0 Loop time of 0.338226 on 1 procs for 423 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626298091 -388.628148948 -388.628148948 Force two-norm initial, final = 0.466041 2.13688e-05 Force max component initial, final = 0.353296 1.74722e-05 Final line search alpha, max atom move = 1 1.74722e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26929 | 0.26929 | 0.26929 | 0.0 | 79.62 Neigh | 0.022627 | 0.022627 | 0.022627 | 0.0 | 6.69 Comm | 0.011815 | 0.011815 | 0.011815 | 0.0 | 3.49 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.12 Other | | 0.03398 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732109 -388.60219 -388.60219 -363.3651 -533.75388 -79.35169 -476.98974 -388.60219 0 1732200 -388.60978 -388.60978 7.0204371 -133.21279 97.981901 56.292198 -388.60978 0 1732300 -388.61053 -388.61053 3.6569447 5.0250761 3.0758049 2.8699531 -388.61053 0 1732400 -388.61059 -388.61059 2.5126785 2.4727516 2.4931762 2.5721077 -388.61059 0 1732500 -388.61079 -388.61079 5.1287678 13.368121 1.9463646 0.071817343 -388.61079 0 1732600 -388.61091 -388.61091 4.7918212 3.5011057 3.1910463 7.6833117 -388.61091 0 1732700 -388.61095 -388.61095 0.09217672 1.1571022 -0.096009784 -0.78456229 -388.61095 0 1732800 -388.61095 -388.61095 0.16520846 0.089097847 0.20180194 0.20472559 -388.61095 0 1732900 -388.61095 -388.61095 0.016499247 0.0065918266 0.017713377 0.025192539 -388.61095 0 1733000 -388.61095 -388.61095 0.091352359 0.081756383 0.14356152 0.04873917 -388.61095 0 1733100 -388.61095 -388.61095 0.036001171 0.0093396971 0.066132885 0.032530931 -388.61095 0 1733200 -388.61095 -388.61095 0.069933932 0.054233774 0.084573447 0.070994575 -388.61095 0 1733300 -388.61095 -388.61095 0.0010525457 0.0011018822 0.0012280931 0.00082766172 -388.61095 0 1733400 -388.61095 -388.61095 0.0027482179 0.0029236896 0.0027542203 0.0025667438 -388.61095 0 1733500 -388.61095 -388.61095 0.0029930507 0.0078173717 -0.00042383643 0.0015856169 -388.61095 0 1733600 -388.61095 -388.61095 -4.0760656e-06 -7.017342e-05 -8.6258797e-07 5.8807811e-05 -388.61095 0 1733660 -388.61095 -388.61095 -1.8419602e-05 -1.2885504e-05 -1.7966989e-05 -2.4406314e-05 -388.61095 0 Loop time of 1.16574 on 1 procs for 1551 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 = -388.602194587 -388.610949231 -388.610949231 Force two-norm initial, final = 0.874198 4.38985e-08 Force max component initial, final = 0.64041 2.92818e-08 Final line search alpha, max atom move = 1 2.92818e-08 Iterations, force evaluations = 1551 3102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91934 | 0.91934 | 0.91934 | 0.0 | 78.86 Neigh | 0.093929 | 0.093929 | 0.093929 | 0.0 | 8.06 Comm | 0.039697 | 0.039697 | 0.039697 | 0.0 | 3.41 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.12 Other | | 0.1111 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14144 ave 14144 max 14144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14144 Ave neighs/atom = 121.931 Neighbor list builds = 284 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733660 -388.62134 -388.62134 -420.37181 -400.40806 -159.16598 -701.54139 -388.62134 0 1733700 -388.6368 -388.6368 -29.012496 -42.252802 -38.2056 -6.5790871 -388.6368 0 1733800 -388.64114 -388.64114 -55.19422 -39.86458 -74.362303 -51.355776 -388.64114 0 1733900 -388.64128 -388.64128 -2.0841048 -3.0985547 -0.80647344 -2.3472861 -388.64128 0 1734000 -388.64128 -388.64128 -3.267439 -6.4051092 -1.1857359 -2.2114719 -388.64128 0 1734100 -388.64129 -388.64129 0.96172029 1.4655749 0.60235565 0.8172303 -388.64129 0 1734200 -388.64129 -388.64129 0.46538587 -0.046102076 0.8166566 0.62560307 -388.64129 0 1734300 -388.64129 -388.64129 0.52078226 0.0092486657 0.46173407 1.091364 -388.64129 0 1734400 -388.64129 -388.64129 0.038398704 -0.1317623 0.086143572 0.16081483 -388.64129 0 1734500 -388.64129 -388.64129 -0.0045587431 -0.0075068809 -0.0035968181 -0.0025725302 -388.64129 0 1734580 -388.64129 -388.64129 1.6417431e-05 -0.00026148632 -0.00020986177 0.00052060038 -388.64129 0 Loop time of 0.680734 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621340369 -388.64129063 -388.64129063 Force two-norm initial, final = 1.00439 9.11786e-07 Force max component initial, final = 0.839556 6.23207e-07 Final line search alpha, max atom move = 1 6.23207e-07 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53344 | 0.53344 | 0.53344 | 0.0 | 78.36 Neigh | 0.058108 | 0.058108 | 0.058108 | 0.0 | 8.54 Comm | 0.023772 | 0.023772 | 0.023772 | 0.0 | 3.49 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.12 Other | | 0.06445 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14224 ave 14224 max 14224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14224 Ave neighs/atom = 122.621 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734580 -388.68428 -388.68428 -484.12649 -410.19122 -236.72083 -805.46741 -388.68428 0 1734600 -388.69536 -388.69536 -77.242884 -33.314033 -76.846614 -121.568 -388.69536 0 1734700 -388.69932 -388.69932 -12.176394 -19.958686 -14.946715 -1.6237814 -388.69932 0 1734800 -388.69944 -388.69944 -3.4563199 -3.7164829 -4.038769 -2.613708 -388.69944 0 1734900 -388.69947 -388.69947 -0.40548585 -0.042725465 -0.62629856 -0.54743351 -388.69947 0 1735000 -388.69947 -388.69947 -0.02425984 -0.02476039 -0.023655842 -0.024363287 -388.69947 0 1735100 -388.69947 -388.69947 0.00021464044 -0.0027704959 0.00050784595 0.0029065713 -388.69947 0 1735200 -388.69947 -388.69947 3.7720143e-05 6.0637342e-05 5.9824319e-05 -7.301231e-06 -388.69947 0 1735201 -388.69947 -388.69947 -4.195451e-05 -7.606324e-06 -7.8338615e-06 -0.00011042335 -388.69947 0 Loop time of 0.467098 on 1 procs for 621 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.684276461 -388.699466677 -388.699466677 Force two-norm initial, final = 1.14301 1.33088e-07 Force max component initial, final = 0.96225 1.31922e-07 Final line search alpha, max atom move = 1 1.31922e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36207 | 0.36207 | 0.36207 | 0.0 | 77.51 Neigh | 0.044055 | 0.044055 | 0.044055 | 0.0 | 9.43 Comm | 0.016621 | 0.016621 | 0.016621 | 0.0 | 3.56 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.13 Other | | 0.04362 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 131 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735201 -388.77217 -388.77217 -402.78372 -359.46293 -191.55164 -657.33659 -388.77217 0 1735300 -388.78436 -388.78436 -123.52431 -150.42983 -153.65471 -66.488398 -388.78436 0 1735400 -388.78448 -388.78448 0.84709003 0.99916174 0.53358541 1.008523 -388.78448 0 1735500 -388.78448 -388.78448 1.1920509 0.868789 1.1206916 1.586672 -388.78448 0 1735600 -388.78449 -388.78449 1.3240644 1.3555443 2.048438 0.56821103 -388.78449 0 1735700 -388.78449 -388.78449 0.15089516 -0.03347454 0.2292095 0.25695052 -388.78449 0 1735800 -388.78449 -388.78449 -0.00012924906 -0.0010598885 0.0023730767 -0.0017009354 -388.78449 0 1735900 -388.78449 -388.78449 -1.052811e-06 -0.00015788425 7.7621962e-05 7.7103856e-05 -388.78449 0 1736000 -388.78449 -388.78449 -2.6681855e-08 1.6516302e-09 -1.7864579e-08 -6.3832616e-08 -388.78449 0 1736100 -388.78449 -388.78449 2.6715028e-08 2.4656029e-08 3.1886214e-08 2.3602841e-08 -388.78449 0 1736200 -388.78449 -388.78449 -2.4378494e-10 -7.5147008e-10 -2.1442478e-09 2.1643631e-09 -388.78449 0 1736252 -388.78449 -388.78449 1.7868829e-09 -2.3695855e-11 1.2076386e-09 4.1767059e-09 -388.78449 0 Loop time of 0.77212 on 1 procs for 1051 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 = -388.77217492 -388.78448791 -388.78448791 Force two-norm initial, final = 0.956982 1.04309e-11 Force max component initial, final = 0.784252 4.98321e-12 Final line search alpha, max atom move = 1 4.98321e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63126 | 0.63126 | 0.63126 | 0.0 | 81.76 Neigh | 0.036095 | 0.036095 | 0.036095 | 0.0 | 4.67 Comm | 0.025717 | 0.025717 | 0.025717 | 0.0 | 3.33 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.12 Other | | 0.07792 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736252 -388.87656 -388.87656 -303.15594 -214.85351 -138.81899 -555.79532 -388.87656 0 1736300 -388.88591 -388.88591 -422.03204 -419.06203 -577.76144 -269.27265 -388.88591 0 1736400 -388.88697 -388.88697 -7.8661699 -27.539661 -7.0936481 11.034799 -388.88697 0 1736500 -388.88702 -388.88702 -4.7574227 -4.9351753 -4.2651854 -5.0719073 -388.88702 0 1736600 -388.88703 -388.88703 -0.65918036 -0.16689844 -0.35327093 -1.4573717 -388.88703 0 1736700 -388.88703 -388.88703 -0.57701689 -1.251038 -0.870628 0.39061537 -388.88703 0 1736800 -388.88703 -388.88703 -0.15581617 -0.13075487 -0.27772592 -0.058967729 -388.88703 0 1736900 -388.88703 -388.88703 -0.047516388 -0.12102258 0.011011115 -0.032537699 -388.88703 0 1737000 -388.88703 -388.88703 -0.0049145825 -0.023922884 0.0008757634 0.008303373 -388.88703 0 1737100 -388.88703 -388.88703 0.00070822407 0.00086582326 0.00060500443 0.00065384452 -388.88703 0 1737200 -388.88703 -388.88703 -1.0874747e-05 -1.1254669e-05 -1.0858895e-05 -1.0510676e-05 -388.88703 0 1737300 -388.88703 -388.88703 5.4834744e-07 5.6901123e-07 5.8845279e-07 4.8757829e-07 -388.88703 0 1737400 -388.88703 -388.88703 2.0860534e-09 -3.809395e-09 7.8612376e-09 2.2063175e-09 -388.88703 0 1737494 -388.88703 -388.88703 -4.7098265e-09 -4.9763403e-09 -8.1600793e-09 -9.9305996e-10 -388.88703 0 Loop time of 0.937783 on 1 procs for 1242 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.876559202 -388.88702748 -388.88702748 Force two-norm initial, final = 0.773832 1.37198e-11 Force max component initial, final = 0.66241 9.71541e-12 Final line search alpha, max atom move = 1 9.71541e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75365 | 0.75365 | 0.75365 | 0.0 | 80.37 Neigh | 0.059862 | 0.059862 | 0.059862 | 0.0 | 6.38 Comm | 0.032511 | 0.032511 | 0.032511 | 0.0 | 3.47 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.12 Other | | 0.09043 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737494 -388.99568 -388.99568 -421.9897 -270.64344 -127.25948 -868.06618 -388.99568 0 1737500 -389.00308 -389.00308 141.76483 155.81679 124.63743 144.84028 -389.00308 0 1737600 -389.00952 -389.00952 -5.8413735 -3.3034 4.9607815 -19.181502 -389.00952 0 1737700 -389.00973 -389.00973 -1.4119211 -2.3291577 -1.2469963 -0.65960929 -389.00973 0 1737800 -389.00973 -389.00973 -1.5359896 -1.5107664 -1.0722605 -2.0249418 -389.00973 0 1737900 -389.00973 -389.00973 -0.089654666 0.3815336 -0.60887378 -0.041623817 -389.00973 0 1738000 -389.00973 -389.00973 -0.016302201 -0.044696546 0.020266827 -0.024476883 -389.00973 0 1738100 -389.00973 -389.00973 -0.00031996698 -0.00011736452 0.0011741433 -0.0020166798 -389.00973 0 1738200 -389.00973 -389.00973 0.00072837016 0.00073676008 0.00073848712 0.00070986327 -389.00973 0 1738300 -389.00973 -389.00973 6.9703947e-07 1.2216072e-06 9.6208689e-08 7.7330254e-07 -389.00973 0 1738400 -389.00973 -389.00973 2.3452036e-08 2.492415e-08 1.8852698e-08 2.6579262e-08 -389.00973 0 1738434 -389.00973 -389.00973 4.4727018e-09 1.7737333e-09 2.868765e-09 8.7756072e-09 -389.00973 0 Loop time of 0.707014 on 1 procs for 940 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 = -388.995675068 -389.009731905 -389.009731905 Force two-norm initial, final = 1.13416 1.69399e-11 Force max component initial, final = 1.03359 1.04517e-11 Final line search alpha, max atom move = 1 1.04517e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56926 | 0.56926 | 0.56926 | 0.0 | 80.52 Neigh | 0.04296 | 0.04296 | 0.04296 | 0.0 | 6.08 Comm | 0.023952 | 0.023952 | 0.023952 | 0.0 | 3.39 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.13 Other | | 0.06976 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 121 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738434 -389.13367 -389.13367 -376.98514 -215.60545 -115.28603 -800.06393 -389.13367 0 1738500 -389.14399 -389.14399 -28.614228 -30.38655 -43.476336 -11.979797 -389.14399 0 1738600 -389.14442 -389.14442 -0.064580498 -0.13913509 -0.18287116 0.12826476 -389.14442 0 1738700 -389.14443 -389.14443 0.2834497 0.57595726 -0.054855412 0.32924725 -389.14443 0 1738800 -389.14443 -389.14443 -0.016638081 -0.091598635 0.024679481 0.01700491 -389.14443 0 1738900 -389.14443 -389.14443 -0.0029705684 -0.00034478898 -0.0058661556 -0.0027007605 -389.14443 0 1739000 -389.14443 -389.14443 -0.00015515194 -0.00012404043 -0.0002202194 -0.00012119599 -389.14443 0 1739100 -389.14443 -389.14443 -7.8114587e-07 -7.5344564e-07 -7.9923239e-07 -7.9075959e-07 -389.14443 0 1739200 -389.14443 -389.14443 -3.970782e-08 -3.9908839e-08 -4.0894493e-08 -3.8320128e-08 -389.14443 0 1739300 -389.14443 -389.14443 -3.6060015e-09 4.626937e-09 -5.5972876e-09 -9.8476539e-09 -389.14443 0 1739311 -389.14443 -389.14443 -3.8626355e-10 -6.655924e-09 -9.0668876e-10 6.4038221e-09 -389.14443 0 Loop time of 0.640371 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.133666379 -389.144429447 -389.144429447 Force two-norm initial, final = 1.04269 1.1847e-11 Force max component initial, final = 0.951664 7.91013e-12 Final line search alpha, max atom move = 1 7.91013e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51234 | 0.51234 | 0.51234 | 0.0 | 80.01 Neigh | 0.042248 | 0.042248 | 0.042248 | 0.0 | 6.60 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 3.39 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.12 Other | | 0.06311 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739311 -389.2728 -389.2728 -290.61747 -116.77396 -79.297212 -675.78124 -389.2728 0 1739400 -389.28073 -389.28073 34.856436 83.784813 27.301481 -6.5169872 -389.28073 0 1739500 -389.28081 -389.28081 1.0456989 1.1876324 0.42339651 1.5260676 -389.28081 0 1739600 -389.28082 -389.28082 0.78049381 1.2783846 1.4594375 -0.39634067 -389.28082 0 1739700 -389.28082 -389.28082 0.0084976988 -0.05611933 0.041426804 0.040185622 -389.28082 0 1739800 -389.28082 -389.28082 -0.0070548735 -0.002611514 -0.0095881982 -0.0089649084 -389.28082 0 1739900 -389.28082 -389.28082 -0.001383983 -0.00080845519 -0.0018649675 -0.0014785262 -389.28082 0 1740000 -389.28082 -389.28082 -1.0256692e-05 -5.7621294e-05 1.0005751e-05 1.6845466e-05 -389.28082 0 1740100 -389.28082 -389.28082 -2.6559548e-08 2.4086358e-07 4.6172419e-07 -7.8226641e-07 -389.28082 0 1740200 -389.28082 -389.28082 7.926238e-09 1.0039928e-08 4.1333502e-09 9.6054354e-09 -389.28082 0 1740223 -389.28082 -389.28082 -4.3082735e-09 -5.8960179e-09 -3.9596184e-09 -3.0691843e-09 -389.28082 0 Loop time of 0.621418 on 1 procs for 912 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 = -389.272795135 -389.280817296 -389.280817296 Force two-norm initial, final = 0.871133 1.04526e-11 Force max component initial, final = 0.803236 7.00293e-12 Final line search alpha, max atom move = 1 7.00293e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51337 | 0.51337 | 0.51337 | 0.0 | 82.61 Neigh | 0.026702 | 0.026702 | 0.026702 | 0.0 | 4.30 Comm | 0.020262 | 0.020262 | 0.020262 | 0.0 | 3.26 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.13 Other | | 0.06015 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 86 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740223 -389.40114 -389.40114 -179.41275 19.896263 -16.164013 -541.97051 -389.40114 0 1740300 -389.40665 -389.40665 16.409052 22.232325 19.725076 7.2697562 -389.40665 0 1740400 -389.40674 -389.40674 5.4058717 6.7054725 5.8127624 3.6993803 -389.40674 0 1740500 -389.40675 -389.40675 -0.33431407 -0.11428652 -0.37657921 -0.51207648 -389.40675 0 1740600 -389.40675 -389.40675 0.46691738 0.28099594 0.5560337 0.56372249 -389.40675 0 1740700 -389.40675 -389.40675 0.0040401541 0.014847562 -0.016127455 0.013400356 -389.40675 0 1740800 -389.40675 -389.40675 0.00084514988 0.00092447834 0.00085664808 0.00075432321 -389.40675 0 1740900 -389.40675 -389.40675 8.5455687e-05 0.00010041118 0.00012674908 2.9206798e-05 -389.40675 0 1741000 -389.40675 -389.40675 -3.8162157e-09 3.2452364e-06 -2.7763447e-06 -4.8034034e-07 -389.40675 0 1741030 -389.40675 -389.40675 -3.1833156e-06 -8.8296883e-06 -1.2947306e-06 5.744722e-07 -389.40675 0 Loop time of 0.581332 on 1 procs for 807 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401142829 -389.4067458 -389.4067458 Force two-norm initial, final = 0.691385 1.06541e-08 Force max component initial, final = 0.643852 1.04829e-08 Final line search alpha, max atom move = 1 1.04829e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46689 | 0.46689 | 0.46689 | 0.0 | 80.31 Neigh | 0.038093 | 0.038093 | 0.038093 | 0.0 | 6.55 Comm | 0.019595 | 0.019595 | 0.019595 | 0.0 | 3.37 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.12 Other | | 0.05594 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741030 -389.50816 -389.50816 -92.994412 102.51782 24.190469 -405.69152 -389.50816 0 1741100 -389.5112 -389.5112 2.9860831 12.278828 -1.9228599 -1.3977182 -389.5112 0 1741200 -389.51125 -389.51125 -3.6572425 -4.2394574 -2.7524074 -3.9798626 -389.51125 0 1741300 -389.51125 -389.51125 0.083868637 0.080912941 -0.0033124326 0.1740054 -389.51125 0 1741400 -389.51125 -389.51125 -0.16066793 -0.16486061 -0.15786897 -0.15927419 -389.51125 0 1741500 -389.51125 -389.51125 -0.0012091724 -0.0024860942 0.001526204 -0.002667627 -389.51125 0 1741600 -389.51125 -389.51125 -0.00014858752 -0.00016772571 -0.00014128852 -0.00013674833 -389.51125 0 1741700 -389.51125 -389.51125 -3.7336198e-08 -2.6827633e-07 -5.409699e-08 2.1036473e-07 -389.51125 0 1741800 -389.51125 -389.51125 1.9967737e-08 -7.4001642e-08 6.4956565e-08 6.8948287e-08 -389.51125 0 1741809 -389.51125 -389.51125 -1.666168e-07 -1.6888075e-07 -1.3858328e-07 -1.9238637e-07 -389.51125 0 Loop time of 0.55 on 1 procs for 779 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.508163479 -389.511254196 -389.511254196 Force two-norm initial, final = 0.533586 3.48585e-10 Force max component initial, final = 0.481793 2.28548e-10 Final line search alpha, max atom move = 1 2.28548e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45423 | 0.45423 | 0.45423 | 0.0 | 82.59 Neigh | 0.021798 | 0.021798 | 0.021798 | 0.0 | 3.96 Comm | 0.018043 | 0.018043 | 0.018043 | 0.0 | 3.28 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.12 Other | | 0.0551 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741809 -389.5843 -389.5843 -98.643695 62.190221 34.0182 -392.13951 -389.5843 0 1741900 -389.58622 -389.58622 -6.7253838 13.713658 -40.274951 6.3851414 -389.58622 0 1742000 -389.58623 -389.58623 0.014174975 -0.21653787 -0.23586519 0.49492798 -389.58623 0 1742100 -389.58623 -389.58623 0.099064324 0.30769382 0.038182411 -0.048683263 -389.58623 0 1742150 -389.58623 -389.58623 0.0011174233 0.0051067729 -0.0046122889 0.002857786 -389.58623 0 Loop time of 0.263476 on 1 procs for 341 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 = -389.584297577 -389.586228704 -389.586228704 Force two-norm initial, final = 0.491983 1.4594e-05 Force max component initial, final = 0.465622 6.06139e-06 Final line search alpha, max atom move = 1 6.06139e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20353 | 0.20353 | 0.20353 | 0.0 | 77.25 Neigh | 0.024984 | 0.024984 | 0.024984 | 0.0 | 9.48 Comm | 0.0095675 | 0.0095675 | 0.0095675 | 0.0 | 3.63 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.12 Other | | 0.02503 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742150 -389.62864 -389.62864 -66.907012 -14.159549 47.00641 -233.5679 -389.62864 0 1742200 -389.62917 -389.62917 0.56721025 0.056387469 0.30179093 1.3434524 -389.62917 0 1742300 -389.62921 -389.62921 0.51677599 0.96691378 -0.26791003 0.85132421 -389.62921 0 1742400 -389.62921 -389.62921 -0.14261359 0.22270262 -0.042271563 -0.60827182 -389.62921 0 1742500 -389.62921 -389.62921 -0.05013993 -0.095732485 -0.0033437568 -0.051343548 -389.62921 0 1742600 -389.62921 -389.62921 -0.043039316 -0.045983596 -0.036642816 -0.046491537 -389.62921 0 1742608 -389.62921 -389.62921 -0.032679576 -0.018753293 -0.050416428 -0.028869005 -389.62921 0 Loop time of 0.344484 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628641301 -389.629214343 -389.629214343 Force two-norm initial, final = 0.290822 9.32003e-05 Force max component initial, final = 0.277297 5.98431e-05 Final line search alpha, max atom move = 1 5.98431e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27173 | 0.27173 | 0.27173 | 0.0 | 78.88 Neigh | 0.027031 | 0.027031 | 0.027031 | 0.0 | 7.85 Comm | 0.012037 | 0.012037 | 0.012037 | 0.0 | 3.49 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.12 Other | | 0.0332 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742608 -389.64491 -389.64491 -15.670283 -42.864537 57.769428 -61.91574 -389.64491 0 1742700 -389.64495 -389.64495 0.1438609 0.38535174 -1.1003883 1.1466193 -389.64495 0 1742800 -389.64495 -389.64495 -0.031900274 -0.025089375 -0.035591564 -0.035019883 -389.64495 0 1742900 -389.64495 -389.64495 -0.00026428158 -0.00017551446 -0.00017458419 -0.00044274609 -389.64495 0 1743000 -389.64495 -389.64495 -6.7022303e-05 -6.6115501e-05 -6.1857302e-05 -7.3094106e-05 -389.64495 0 1743086 -389.64495 -389.64495 3.6202753e-07 1.8373913e-06 -7.8359149e-07 3.228278e-08 -389.64495 0 Loop time of 0.323452 on 1 procs for 478 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.64491357 -389.644948297 -389.644948297 Force two-norm initial, final = 0.113489 2.42696e-09 Force max component initial, final = 0.0735006 2.18124e-09 Final line search alpha, max atom move = 1 2.18124e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2749 | 0.2749 | 0.2749 | 0.0 | 84.99 Neigh | 0.004354 | 0.004354 | 0.004354 | 0.0 | 1.35 Comm | 0.0105 | 0.0105 | 0.0105 | 0.0 | 3.25 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.13 Other | | 0.03321 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14477 ave 14477 max 14477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14477 Ave neighs/atom = 124.802 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743086 -389.63862 -389.63862 12.091599 -60.584093 69.010086 27.848803 -389.63862 0 1743100 -389.63864 -389.63864 -0.0011320298 -0.68689618 0.70713725 -0.023637163 -389.63864 0 1743200 -389.63864 -389.63864 0.020568042 0.12024243 0.068742102 -0.1272804 -389.63864 0 1743300 -389.63864 -389.63864 3.6855744e-05 0.00016709678 -0.0056264716 0.005569942 -389.63864 0 1743400 -389.63864 -389.63864 0.0007062102 -1.1242669e-05 0.00035669554 0.0017731777 -389.63864 0 1743500 -389.63864 -389.63864 7.417976e-07 -5.8308498e-07 4.3351269e-07 2.3749651e-06 -389.63864 0 1743600 -389.63864 -389.63864 4.7794548e-09 3.0852027e-09 6.8659963e-09 4.3871653e-09 -389.63864 0 1743700 -389.63864 -389.63864 6.5915403e-09 -2.6556556e-09 1.0930901e-08 1.1499375e-08 -389.63864 0 1743716 -389.63864 -389.63864 4.6115986e-09 7.9357504e-09 -2.0569908e-09 7.9560363e-09 -389.63864 0 Loop time of 0.430459 on 1 procs for 630 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 = -389.638624027 -389.638639936 -389.638639936 Force two-norm initial, final = 0.11424 1.39e-11 Force max component initial, final = 0.0819205 9.44435e-12 Final line search alpha, max atom move = 1 9.44435e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37084 | 0.37084 | 0.37084 | 0.0 | 86.15 Neigh | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.13 Comm | 0.013703 | 0.013703 | 0.013703 | 0.0 | 3.18 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.14 Other | | 0.04462 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743716 -389.61656 -389.61656 29.695866 -90.397103 72.86877 106.61593 -389.61656 0 1743800 -389.61666 -389.61666 0.62033894 0.322667 0.56040837 0.97794144 -389.61666 0 1743900 -389.61666 -389.61666 -0.27907409 0.15978216 0.66203901 -1.6590434 -389.61666 0 1744000 -389.61666 -389.61666 -0.38371693 0.027453705 -0.73425159 -0.4443529 -389.61666 0 1744100 -389.61666 -389.61666 0.63538113 0.83077243 0.36773284 0.70763812 -389.61666 0 1744200 -389.61666 -389.61666 0.092752402 0.12319764 0.050254466 0.1048051 -389.61666 0 1744300 -389.61666 -389.61666 0.027380015 0.037245475 0.0052729538 0.039621616 -389.61666 0 1744400 -389.61666 -389.61666 0.0024596126 -0.0051701754 0.007823912 0.0047251012 -389.61666 0 1744426 -389.61666 -389.61666 0.00012934704 -0.00033441599 -0.00033840434 0.0010608614 -389.61666 0 Loop time of 0.479402 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 = -389.616556742 -389.616664786 -389.616664786 Force two-norm initial, final = 0.189095 4.50016e-06 Force max component initial, final = 0.126564 1.25925e-06 Final line search alpha, max atom move = 1 1.25925e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40764 | 0.40764 | 0.40764 | 0.0 | 85.03 Neigh | 0.0081329 | 0.0081329 | 0.0081329 | 0.0 | 1.70 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 3.13 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.13 Other | | 0.04787 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744426 -389.58529 -389.58529 18.840062 -158.66581 55.825442 159.36055 -389.58529 0 1744500 -389.58551 -389.58551 0.44765467 -2.7564624 2.4125035 1.6869229 -389.58551 0 1744600 -389.58551 -389.58551 0.50304479 0.42561987 0.06483402 1.0186805 -389.58551 0 1744700 -389.58551 -389.58551 0.22199064 0.24939933 0.48692235 -0.07034975 -389.58551 0 1744800 -389.58551 -389.58551 0.023921638 0.029361055 0.21284531 -0.17044145 -389.58551 0 1744891 -389.58551 -389.58551 0.00082621362 0.00017594287 0.00083847822 0.0014642198 -389.58551 0 Loop time of 0.318539 on 1 procs for 465 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.585290617 -389.58550764 -389.58550764 Force two-norm initial, final = 0.277572 3.37622e-06 Force max component initial, final = 0.189184 1.73794e-06 Final line search alpha, max atom move = 1 1.73794e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26679 | 0.26679 | 0.26679 | 0.0 | 83.75 Neigh | 0.0078056 | 0.0078056 | 0.0078056 | 0.0 | 2.45 Comm | 0.0099699 | 0.0099699 | 0.0099699 | 0.0 | 3.13 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.17 Other | | 0.03337 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744891 -389.60228 -389.60228 -38.83406 -0.61900335 -2.6057464 -113.27743 -389.60228 0 1744900 -389.6024 -389.6024 -72.528256 -76.576965 -42.469224 -98.53858 -389.6024 0 1745000 -389.60244 -389.60244 -0.03603347 -0.16029932 0.39331899 -0.34112008 -389.60244 0 1745100 -389.60244 -389.60244 -0.12441904 -0.18357006 -0.19239349 0.0027064371 -389.60244 0 1745200 -389.60244 -389.60244 0.0024882188 -0.015027686 0.012661113 0.0098312289 -389.60244 0 1745300 -389.60244 -389.60244 -0.0095406601 -0.0088430389 -0.01076916 -0.0090097818 -389.60244 0 1745389 -389.60244 -389.60244 3.1101241e-06 -0.00080757722 -0.00057196392 0.0013888715 -389.60244 0 Loop time of 0.357993 on 1 procs for 498 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.602283756 -389.602438471 -389.602438471 Force two-norm initial, final = 0.139363 2.1978e-06 Force max component initial, final = 0.13448 1.64895e-06 Final line search alpha, max atom move = 1 1.64895e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29552 | 0.29552 | 0.29552 | 0.0 | 82.55 Neigh | 0.015397 | 0.015397 | 0.015397 | 0.0 | 4.30 Comm | 0.011595 | 0.011595 | 0.011595 | 0.0 | 3.24 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.12 Other | | 0.03495 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745389 -389.57006 -389.57006 -26.587374 -233.14283 23.184636 130.19607 -389.57006 0 1745400 -389.57017 -389.57017 -64.350197 -83.999675 -45.001514 -64.049402 -389.57017 0 1745500 -389.5702 -389.5702 0.012630207 -0.00475765 0.084538389 -0.041890117 -389.5702 0 1745600 -389.5702 -389.5702 0.0067061396 -0.017734949 0.018940793 0.018912574 -389.5702 0 1745700 -389.5702 -389.5702 0.00089725982 0.0042179313 -0.0018721603 0.00034600843 -389.5702 0 1745800 -389.5702 -389.5702 -3.3453228e-05 7.4164218e-05 -0.00018321681 8.6929069e-06 -389.5702 0 1745876 -389.5702 -389.5702 6.5369462e-08 6.689966e-08 7.1286392e-08 5.7922335e-08 -389.5702 0 Loop time of 0.340327 on 1 procs for 487 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 = -389.570062467 -389.570203439 -389.570203439 Force two-norm initial, final = 0.318833 1.50472e-10 Force max component initial, final = 0.276766 8.46182e-11 Final line search alpha, max atom move = 1 8.46182e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28772 | 0.28772 | 0.28772 | 0.0 | 84.54 Neigh | 0.0071962 | 0.0071962 | 0.0071962 | 0.0 | 2.11 Comm | 0.010669 | 0.010669 | 0.010669 | 0.0 | 3.13 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.12 Other | | 0.03423 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745876 -389.53666 -389.53666 -33.357991 -228.12731 -20.737146 148.79048 -389.53666 0 1745900 -389.53679 -389.53679 4.3232675 4.3663474 4.4200779 4.1833771 -389.53679 0 1746000 -389.53681 -389.53681 -0.0010108302 0.049316703 -0.09567548 0.043326287 -389.53681 0 1746100 -389.53681 -389.53681 0.25068777 0.1825764 0.2391204 0.3303665 -389.53681 0 1746200 -389.53681 -389.53681 0.054531344 0.15905111 0.18494263 -0.18039971 -389.53681 0 1746300 -389.53681 -389.53681 -0.0026166778 0.011781592 -0.00034755933 -0.019284066 -389.53681 0 1746400 -389.53681 -389.53681 -0.00010016256 0.00012346573 -3.0539925e-05 -0.00039341349 -389.53681 0 1746500 -389.53681 -389.53681 -9.2277308e-06 9.2193926e-05 -4.2125237e-05 -7.7751881e-05 -389.53681 0 1746599 -389.53681 -389.53681 1.1762312e-05 1.2447915e-05 1.2326366e-05 1.0512654e-05 -389.53681 0 Loop time of 0.515123 on 1 procs for 723 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 = -389.536655633 -389.536813677 -389.536813677 Force two-norm initial, final = 0.324932 2.70704e-08 Force max component initial, final = 0.270806 1.47801e-08 Final line search alpha, max atom move = 1 1.47801e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43803 | 0.43803 | 0.43803 | 0.0 | 85.03 Neigh | 0.0069194 | 0.0069194 | 0.0069194 | 0.0 | 1.34 Comm | 0.016421 | 0.016421 | 0.016421 | 0.0 | 3.19 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.14 Other | | 0.05287 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746599 -389.50437 -389.50437 3.8748793 -96.732468 -53.213946 161.57105 -389.50437 0 1746600 -389.5044 -389.5044 -0.67980252 2.5123856 0.39761836 -4.9494115 -389.5044 0 1746700 -389.50454 -389.50454 2.1102565 5.6355202 -0.94268059 1.63793 -389.50454 0 1746800 -389.50455 -389.50455 0.075484032 0.065655024 0.091360758 0.069436315 -389.50455 0 1746900 -389.50455 -389.50455 -0.10334616 -0.020849257 -0.38097143 0.091782211 -389.50455 0 1747000 -389.50455 -389.50455 0.0034779173 -0.035855973 -0.038193489 0.084483214 -389.50455 0 1747100 -389.50455 -389.50455 0.00025348144 0.00035882167 0.00024572844 0.0001558942 -389.50455 0 1747200 -389.50455 -389.50455 -7.232934e-07 -6.5143588e-08 -2.2456292e-07 -1.8801737e-06 -389.50455 0 1747300 -389.50455 -389.50455 3.8589933e-08 -1.2004276e-06 4.7088944e-07 8.4530792e-07 -389.50455 0 1747400 -389.50455 -389.50455 6.1948254e-09 6.3102e-09 7.5073408e-09 4.7669355e-09 -389.50455 0 1747422 -389.50455 -389.50455 -7.0902978e-09 -1.0146402e-08 -1.5243494e-08 4.1190021e-09 -389.50455 0 Loop time of 0.547553 on 1 procs for 823 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 = -389.504371629 -389.50454635 -389.50454635 Force two-norm initial, final = 0.233541 2.31103e-11 Force max component initial, final = 0.191792 1.8097e-11 Final line search alpha, max atom move = 1 1.8097e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.465 | 0.465 | 0.465 | 0.0 | 84.92 Neigh | 0.010127 | 0.010127 | 0.010127 | 0.0 | 1.85 Comm | 0.017314 | 0.017314 | 0.017314 | 0.0 | 3.16 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.04 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.13 Other | | 0.0542 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747422 -389.47857 -389.47857 57.303575 120.621 -70.316682 121.6064 -389.47857 0 1747500 -389.4787 -389.4787 11.475892 9.9400913 15.346278 9.1413069 -389.4787 0 1747600 -389.4787 -389.4787 0.01309219 -0.17244599 -0.054764441 0.26648701 -389.4787 0 1747700 -389.4787 -389.4787 0.0034700391 0.24183531 -0.17084156 -0.060583636 -389.4787 0 1747800 -389.4787 -389.4787 0.002911243 0.0028251655 0.003813041 0.0020955225 -389.4787 0 1747900 -389.4787 -389.4787 2.6895087e-06 2.7877506e-06 2.5905679e-06 2.6902077e-06 -389.4787 0 1747980 -389.4787 -389.4787 7.783062e-08 9.7253099e-08 7.9307531e-08 5.6931231e-08 -389.4787 0 Loop time of 0.418359 on 1 procs for 558 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 = -389.478567029 -389.478704919 -389.478704919 Force two-norm initial, final = 0.221093 2.88737e-10 Force max component initial, final = 0.144355 1.15439e-10 Final line search alpha, max atom move = 1 1.15439e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3494 | 0.3494 | 0.3494 | 0.0 | 83.52 Neigh | 0.010635 | 0.010635 | 0.010635 | 0.0 | 2.54 Comm | 0.013624 | 0.013624 | 0.013624 | 0.0 | 3.26 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.14 Other | | 0.044 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747980 -389.46256 -389.46256 58.562129 108.09608 -46.953521 114.54383 -389.46256 0 1748000 -389.46263 -389.46263 -2.0239809 -15.935066 16.865998 -7.0028738 -389.46263 0 1748100 -389.46266 -389.46266 1.097177 0.91894582 1.5567083 0.81587679 -389.46266 0 1748200 -389.46266 -389.46266 -0.13349021 -0.15116208 -0.18079504 -0.068513516 -389.46266 0 1748300 -389.46266 -389.46266 0.0068225845 -0.0097574618 -0.045298478 0.075523694 -389.46266 0 1748400 -389.46266 -389.46266 -0.035664349 -0.029917876 -0.043691657 -0.033383512 -389.46266 0 1748500 -389.46266 -389.46266 1.0289432e-05 7.5131165e-05 -2.1947146e-05 -2.2315724e-05 -389.46266 0 1748581 -389.46266 -389.46266 -1.622601e-05 -1.816948e-05 -1.8619962e-05 -1.1888587e-05 -389.46266 0 Loop time of 0.420164 on 1 procs for 601 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462557068 -389.462656783 -389.462656783 Force two-norm initial, final = 0.196038 3.40528e-08 Force max component initial, final = 0.135985 2.21105e-08 Final line search alpha, max atom move = 1 2.21105e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35667 | 0.35667 | 0.35667 | 0.0 | 84.89 Neigh | 0.0064013 | 0.0064013 | 0.0064013 | 0.0 | 1.52 Comm | 0.013496 | 0.013496 | 0.013496 | 0.0 | 3.21 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.13 Other | | 0.04296 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748581 -389.44755 -389.44755 25.579621 -12.475476 -19.268399 108.48274 -389.44755 0 1748600 -389.44761 -389.44761 1.5747514 2.6662536 0.80463009 1.2533704 -389.44761 0 1748700 -389.44762 -389.44762 0.24217981 0.052218433 0.60697294 0.067348073 -389.44762 0 1748800 -389.44762 -389.44762 0.55724657 0.25967421 0.98000558 0.43205993 -389.44762 0 1748900 -389.44762 -389.44762 0.050267487 0.052227541 0.013084586 0.085490335 -389.44762 0 1749000 -389.44762 -389.44762 -0.0015674218 0.032704275 -0.0054993602 -0.03190718 -389.44762 0 1749011 -389.44762 -389.44762 0.010658288 0.034540602 0.0088444801 -0.011410217 -389.44762 0 Loop time of 0.299211 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 = energy tolerance Energy initial, next-to-last, final = -389.447553945 -389.447623278 -389.447623278 Force two-norm initial, final = 0.132406 4.46512e-05 Force max component initial, final = 0.1288 4.10125e-05 Final line search alpha, max atom move = 1 4.10125e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25005 | 0.25005 | 0.25005 | 0.0 | 83.57 Neigh | 0.0089331 | 0.0089331 | 0.0089331 | 0.0 | 2.99 Comm | 0.0097427 | 0.0097427 | 0.0097427 | 0.0 | 3.26 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.11 Other | | 0.03006 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749011 -389.43329 -389.43329 10.457626 -91.363295 11.451111 111.28506 -389.43329 0 1749100 -389.43336 -389.43336 -0.021406017 -0.129336 -0.021208071 0.086326015 -389.43336 0 1749200 -389.43336 -389.43336 0.0044521947 -0.01172919 -0.020951826 0.0460376 -389.43336 0 1749300 -389.43336 -389.43336 0.00057579219 0.0017747194 -0.0050610411 0.0050136983 -389.43336 0 1749400 -389.43336 -389.43336 -4.404776e-06 0.00023571098 0.00012263269 -0.000371558 -389.43336 0 1749500 -389.43336 -389.43336 -2.5965901e-08 -3.9647345e-07 3.348779e-07 -1.6302147e-08 -389.43336 0 1749505 -389.43336 -389.43336 -1.3546539e-08 -1.3333765e-08 -1.2719046e-08 -1.4586806e-08 -389.43336 0 Loop time of 0.351551 on 1 procs for 494 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433285013 -389.433361047 -389.433361047 Force two-norm initial, final = 0.172025 4.33886e-11 Force max component initial, final = 0.132133 1.73173e-11 Final line search alpha, max atom move = 1 1.73173e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29898 | 0.29898 | 0.29898 | 0.0 | 85.05 Neigh | 0.0051916 | 0.0051916 | 0.0051916 | 0.0 | 1.48 Comm | 0.011104 | 0.011104 | 0.011104 | 0.0 | 3.16 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.12 Other | | 0.03573 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749505 -389.42877 -389.42877 -9.5593228 -171.36268 38.071369 104.61334 -389.42877 0 1749600 -389.42885 -389.42885 -0.34707438 -0.60708516 -0.28276703 -0.15137094 -389.42885 0 1749700 -389.42885 -389.42885 -0.13936728 0.045344751 -0.45348876 -0.009957844 -389.42885 0 1749800 -389.42885 -389.42885 -0.00072284118 0.00022554656 -0.0014187079 -0.00097536216 -389.42885 0 1749899 -389.42885 -389.42885 8.771331e-05 8.0756269e-06 8.4767126e-05 0.00017029718 -389.42885 0 Loop time of 0.272705 on 1 procs for 394 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428766693 -389.428850486 -389.428850486 Force two-norm initial, final = 0.243015 6.06286e-07 Force max component initial, final = 0.203472 2.02174e-07 Final line search alpha, max atom move = 1 2.02174e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23181 | 0.23181 | 0.23181 | 0.0 | 85.00 Neigh | 0.0046864 | 0.0046864 | 0.0046864 | 0.0 | 1.72 Comm | 0.008534 | 0.008534 | 0.008534 | 0.0 | 3.13 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.12 Other | | 0.02729 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749899 -389.43199 -389.43199 80.386766 46.102367 53.612543 141.44539 -389.43199 0 1749900 -389.432 -389.432 -20.349006 -43.751865 -39.373187 22.078034 -389.432 0 1750000 -389.43211 -389.43211 -3.9511436 -5.6324341 0.60859896 -6.8295958 -389.43211 0 1750100 -389.43212 -389.43212 -2.0955677 -1.2989887 -2.2757004 -2.7120139 -389.43212 0 1750200 -389.43212 -389.43212 -0.22368904 0.2709136 -1.4154118 0.47343111 -389.43212 0 1750300 -389.43212 -389.43212 0.069730988 0.086620329 0.080512058 0.042060579 -389.43212 0 1750400 -389.43212 -389.43212 4.3232689e-05 -0.0013643872 0.0020122373 -0.00051815209 -389.43212 0 1750500 -389.43212 -389.43212 -4.8841689e-05 -0.00011194751 5.3623169e-05 -8.8200724e-05 -389.43212 0 1750600 -389.43212 -389.43212 -4.2853015e-06 -4.1740669e-06 -5.0937296e-06 -3.5881079e-06 -389.43212 0 1750700 -389.43212 -389.43212 -2.8296938e-08 -1.6282684e-07 7.3969313e-08 3.9667161e-09 -389.43212 0 1750800 -389.43212 -389.43212 3.3879406e-09 2.8689836e-09 5.9474331e-09 1.3474052e-09 -389.43212 0 1750818 -389.43212 -389.43212 4.0225637e-08 2.5526541e-08 4.3969252e-08 5.1181117e-08 -389.43212 0 Loop time of 0.647103 on 1 procs for 919 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 = -389.43198722 -389.432116641 -389.432116641 Force two-norm initial, final = 0.188625 8.86984e-11 Force max component initial, final = 0.167949 6.07699e-11 Final line search alpha, max atom move = 1 6.07699e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54834 | 0.54834 | 0.54834 | 0.0 | 84.74 Neigh | 0.013323 | 0.013323 | 0.013323 | 0.0 | 2.06 Comm | 0.020719 | 0.020719 | 0.020719 | 0.0 | 3.20 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.13 Other | | 0.06374 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750818 -389.43851 -389.43851 148.0684 198.76485 43.642908 201.79743 -389.43851 0 1750900 -389.43887 -389.43887 17.65067 17.951115 18.256551 16.744345 -389.43887 0 1751000 -389.43887 -389.43887 -0.75954061 -0.96663372 -0.84009572 -0.4718924 -389.43887 0 1751100 -389.43887 -389.43887 -0.050838165 -0.02999454 0.066921419 -0.18944137 -389.43887 0 1751200 -389.43887 -389.43887 0.10180861 0.10138999 0.10823201 0.095803843 -389.43887 0 1751300 -389.43887 -389.43887 0.0021383121 0.00087364402 0.0015388066 0.0040024856 -389.43887 0 1751362 -389.43887 -389.43887 0.00037363403 0.00044677267 0.0004863432 0.00018778622 -389.43887 0 Loop time of 0.386525 on 1 procs for 544 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438506865 -389.438874819 -389.438874819 Force two-norm initial, final = 0.341747 1.71282e-06 Force max component initial, final = 0.239639 5.77756e-07 Final line search alpha, max atom move = 1 5.77756e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31998 | 0.31998 | 0.31998 | 0.0 | 82.78 Neigh | 0.01584 | 0.01584 | 0.01584 | 0.0 | 4.10 Comm | 0.012441 | 0.012441 | 0.012441 | 0.0 | 3.22 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.12 Other | | 0.03767 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751362 -389.44743 -389.44743 172.27819 211.66664 22.873359 282.29456 -389.44743 0 1751400 -389.44798 -389.44798 -39.640168 -50.520072 32.521371 -100.9218 -389.44798 0 1751500 -389.44806 -389.44806 -0.66256199 -0.71526825 -0.44784896 -0.82456875 -389.44806 0 1751600 -389.44807 -389.44807 -0.6331465 -0.68426082 -1.0388817 -0.17629693 -389.44807 0 1751700 -389.44807 -389.44807 -1.1579724 -0.50929129 -2.0807431 -0.88388282 -389.44807 0 1751800 -389.44807 -389.44807 -0.056948708 -0.038493182 -0.0942751 -0.038077843 -389.44807 0 1751900 -389.44807 -389.44807 0.00017169913 0.00020208774 0.00015451681 0.00015849284 -389.44807 0 1752000 -389.44807 -389.44807 -1.304658e-07 -2.8669981e-06 9.3000712e-07 1.5455936e-06 -389.44807 0 1752100 -389.44807 -389.44807 -2.5084146e-06 -2.2566378e-06 -2.9134744e-06 -2.3551314e-06 -389.44807 0 1752200 -389.44807 -389.44807 2.7155654e-09 -5.452737e-09 5.1220899e-09 8.4773432e-09 -389.44807 0 1752278 -389.44807 -389.44807 9.8974452e-10 -2.2950153e-09 2.853901e-09 2.4103478e-09 -389.44807 0 Loop time of 0.642975 on 1 procs for 916 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447428984 -389.448069713 -389.448069713 Force two-norm initial, final = 0.421922 1.17041e-11 Force max component initial, final = 0.335311 3.39153e-12 Final line search alpha, max atom move = 1 3.39153e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52991 | 0.52991 | 0.52991 | 0.0 | 82.42 Neigh | 0.028259 | 0.028259 | 0.028259 | 0.0 | 4.40 Comm | 0.021832 | 0.021832 | 0.021832 | 0.0 | 3.40 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.12 Other | | 0.06203 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752278 -389.45765 -389.45765 152.65869 137.29299 7.9392121 312.74388 -389.45765 0 1752300 -389.45818 -389.45818 -7.7757593 31.988058 9.1266393 -64.441975 -389.45818 0 1752400 -389.45841 -389.45841 1.7161697 2.2365847 0.67527043 2.2366539 -389.45841 0 1752500 -389.45842 -389.45842 -0.21575162 -0.22088213 -0.2377322 -0.18864055 -389.45842 0 1752600 -389.45842 -389.45842 0.21813746 0.21513786 0.12102244 0.31825208 -389.45842 0 1752700 -389.45842 -389.45842 0.042224645 0.04917757 0.025673559 0.051822806 -389.45842 0 1752800 -389.45842 -389.45842 0.020513257 0.022326314 0.016795631 0.022417826 -389.45842 0 1752900 -389.45842 -389.45842 0.0012607616 0.0038030735 -0.0063490865 0.0063282979 -389.45842 0 1753000 -389.45842 -389.45842 0.0036798624 0.0040422213 0.0036296136 0.0033677524 -389.45842 0 1753100 -389.45842 -389.45842 8.3602431e-07 9.3384221e-07 7.737423e-07 8.0048842e-07 -389.45842 0 1753200 -389.45842 -389.45842 -8.8951898e-08 -9.9773091e-08 -1.2570225e-07 -4.1380352e-08 -389.45842 0 1753261 -389.45842 -389.45842 -3.1289531e-09 -2.7065072e-08 -4.2988182e-10 1.8108094e-08 -389.45842 0 Loop time of 0.686592 on 1 procs for 983 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457645912 -389.458419647 -389.458419647 Force two-norm initial, final = 0.407668 3.94656e-11 Force max component initial, final = 0.371588 3.21661e-11 Final line search alpha, max atom move = 1 3.21661e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56522 | 0.56522 | 0.56522 | 0.0 | 82.32 Neigh | 0.031978 | 0.031978 | 0.031978 | 0.0 | 4.66 Comm | 0.022084 | 0.022084 | 0.022084 | 0.0 | 3.22 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.13 Other | | 0.06624 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753261 -389.46673 -389.46673 176.61841 92.413288 24.181201 413.26073 -389.46673 0 1753300 -389.46798 -389.46798 18.880991 17.646347 22.751051 16.245576 -389.46798 0 1753400 -389.46829 -389.46829 5.9469167 16.335976 -16.097378 17.602152 -389.46829 0 1753500 -389.4683 -389.4683 2.9282091 2.9152463 2.4149915 3.4543894 -389.4683 0 1753600 -389.4683 -389.4683 -2.1738862 -1.6458465 -3.2054905 -1.6703217 -389.4683 0 1753700 -389.4683 -389.4683 0.010098665 0.0061610638 0.01378146 0.010353472 -389.4683 0 1753800 -389.4683 -389.4683 0.028057995 0.0098092277 0.11689536 -0.042530604 -389.4683 0 1753821 -389.4683 -389.4683 -0.011791523 -0.029840028 -0.014571886 0.0090373443 -389.4683 0 Loop time of 0.446558 on 1 procs for 560 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 = -389.466725087 -389.468296268 -389.468296268 Force two-norm initial, final = 0.506413 6.21005e-05 Force max component initial, final = 0.49117 3.54839e-05 Final line search alpha, max atom move = 1 3.54839e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34715 | 0.34715 | 0.34715 | 0.0 | 77.74 Neigh | 0.039694 | 0.039694 | 0.039694 | 0.0 | 8.89 Comm | 0.015464 | 0.015464 | 0.015464 | 0.0 | 3.46 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.13 Other | | 0.04359 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753821 -389.47126 -389.47126 36.42732 -8.0299125 32.419759 84.892112 -389.47126 0 1753900 -389.4713 -389.4713 6.4409966 2.8773377 6.9100376 9.5356145 -389.4713 0 1754000 -389.47131 -389.47131 -0.56335347 -1.0091335 -1.2590342 0.57810733 -389.47131 0 1754100 -389.47131 -389.47131 -0.47604331 -0.49107805 -0.48367245 -0.45337942 -389.47131 0 1754200 -389.47131 -389.47131 0.00022120328 0.023086265 -0.021762342 -0.00066031301 -389.47131 0 1754300 -389.47131 -389.47131 -0.00010244369 -0.00020799544 -0.00021557865 0.00011624301 -389.47131 0 1754400 -389.47131 -389.47131 5.8648856e-06 3.687502e-06 -3.6032736e-05 4.9939891e-05 -389.47131 0 1754500 -389.47131 -389.47131 1.8085446e-06 2.2568793e-06 2.7749654e-06 3.9378901e-07 -389.47131 0 1754582 -389.47131 -389.47131 -4.400115e-08 -4.5208083e-08 -4.6084324e-08 -4.0711044e-08 -389.47131 0 Loop time of 0.513433 on 1 procs for 761 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.471255842 -389.471306822 -389.471306822 Force two-norm initial, final = 0.108888 1.06029e-10 Force max component initial, final = 0.10094 5.47997e-11 Final line search alpha, max atom move = 1 5.47997e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43372 | 0.43372 | 0.43372 | 0.0 | 84.47 Neigh | 0.011886 | 0.011886 | 0.011886 | 0.0 | 2.32 Comm | 0.016343 | 0.016343 | 0.016343 | 0.0 | 3.18 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.13 Other | | 0.0507 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754582 -389.4592 -389.4592 -134.79083 -111.85296 21.088795 -313.60833 -389.4592 0 1754600 -389.45975 -389.45975 -53.16417 -61.383748 -57.021155 -41.087608 -389.45975 0 1754700 -389.46013 -389.46013 -1.0506041 -2.7590506 -1.9162663 1.5235045 -389.46013 0 1754800 -389.46014 -389.46014 -0.26180399 -0.2959114 -0.027349891 -0.46215068 -389.46014 0 1754900 -389.46014 -389.46014 -0.19507253 -0.20020306 -0.22255277 -0.16246176 -389.46014 0 1755000 -389.46014 -389.46014 0.062417164 0.061360462 -0.022703433 0.14859446 -389.46014 0 1755100 -389.46014 -389.46014 0.022685257 -0.0077290784 -0.012398729 0.088183578 -389.46014 0 1755200 -389.46014 -389.46014 0.030366971 0.038045849 0.033528878 0.019526186 -389.46014 0 1755300 -389.46014 -389.46014 0.0052679137 0.0023645283 -0.0014166394 0.014855852 -389.46014 0 1755400 -389.46014 -389.46014 0.00018536326 -0.00068558396 0.0018715659 -0.00062989212 -389.46014 0 1755414 -389.46014 -389.46014 0.00109674 0.00085541225 0.00046300806 0.0019717997 -389.46014 0 Loop time of 0.592284 on 1 procs for 832 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 = -389.459204327 -389.460139469 -389.460139469 Force two-norm initial, final = 0.398277 2.84534e-06 Force max component initial, final = 0.372921 2.34527e-06 Final line search alpha, max atom move = 1 2.34527e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49044 | 0.49044 | 0.49044 | 0.0 | 82.80 Neigh | 0.023526 | 0.023526 | 0.023526 | 0.0 | 3.97 Comm | 0.019357 | 0.019357 | 0.019357 | 0.0 | 3.27 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.12 Other | | 0.05806 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755414 -389.433 -389.433 -135.93039 -124.99453 17.98885 -300.78549 -389.433 0 1755500 -389.4336 -389.4336 -5.7380839 -8.1276688 -3.9686331 -5.1179497 -389.4336 0 1755600 -389.43364 -389.43364 0.82752635 1.0991367 0.49610152 0.88734087 -389.43364 0 1755700 -389.43364 -389.43364 0.22295807 0.21542231 0.20531223 0.24813966 -389.43364 0 1755800 -389.43364 -389.43364 0.39498714 0.4137148 0.17751815 0.59372847 -389.43364 0 1755900 -389.43364 -389.43364 -0.079987034 -0.099568751 -0.062798392 -0.077593958 -389.43364 0 1756000 -389.43364 -389.43364 -0.00078416399 0.0004222343 -0.00099347796 -0.0017812483 -389.43364 0 1756100 -389.43364 -389.43364 -0.00042414324 -0.00067400644 -0.00016215157 -0.00043627172 -389.43364 0 1756200 -389.43364 -389.43364 -5.4148371e-08 -1.0650751e-07 1.1337038e-07 -1.6930799e-07 -389.43364 0 1756269 -389.43364 -389.43364 1.0287761e-08 1.4575696e-08 1.1931532e-08 4.3560561e-09 -389.43364 0 Loop time of 0.613258 on 1 procs for 855 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 = -389.432995924 -389.433641311 -389.433641311 Force two-norm initial, final = 0.389602 2.93025e-11 Force max component initial, final = 0.357545 1.73211e-11 Final line search alpha, max atom move = 1 1.73211e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50607 | 0.50607 | 0.50607 | 0.0 | 82.52 Neigh | 0.026631 | 0.026631 | 0.026631 | 0.0 | 4.34 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 3.20 Output | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.10 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.13 Other | | 0.05948 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756269 -389.38381 -389.38381 -54.881693 -122.15614 12.483136 -54.972076 -389.38381 0 1756300 -389.38411 -389.38411 -2.7431641 1.8438812 -1.9170962 -8.1562774 -389.38411 0 1756400 -389.38411 -389.38411 -0.066764534 -0.03327211 -0.099219241 -0.06780225 -389.38411 0 1756500 -389.38411 -389.38411 -0.13149823 -0.14303036 -0.16000917 -0.091455157 -389.38411 0 1756600 -389.38411 -389.38411 -0.071585645 -0.017750597 -0.13435581 -0.06265053 -389.38411 0 1756689 -389.38411 -389.38411 0.027230257 0.028386341 0.030450868 0.022853561 -389.38411 0 Loop time of 0.295143 on 1 procs for 420 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 = -389.38381272 -389.38411256 -389.38411256 Force two-norm initial, final = 0.174006 5.90749e-05 Force max component initial, final = 0.145168 3.6181e-05 Final line search alpha, max atom move = 1 3.6181e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25134 | 0.25134 | 0.25134 | 0.0 | 85.16 Neigh | 0.0041909 | 0.0041909 | 0.0041909 | 0.0 | 1.42 Comm | 0.0091553 | 0.0091553 | 0.0091553 | 0.0 | 3.10 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.12 Other | | 0.03004 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756689 -389.30631 -389.30631 89.882977 -38.463172 13.099426 295.01268 -389.30631 0 1756700 -389.30825 -389.30825 -78.615846 -75.56199 -122.57185 -37.713701 -389.30825 0 1756800 -389.30857 -389.30857 -4.342299 -13.677754 0.64022266 0.010634556 -389.30857 0 1756900 -389.30858 -389.30858 0.13729354 0.10463745 -0.17491283 0.48215601 -389.30858 0 1757000 -389.30858 -389.30858 0.05810327 -0.034577687 0.15603342 0.052854078 -389.30858 0 1757100 -389.30858 -389.30858 0.0029650446 -0.0013834901 0.0458788 -0.035600176 -389.30858 0 1757163 -389.30858 -389.30858 -0.00013274062 -0.0030232846 0.00059709448 0.0020279682 -389.30858 0 Loop time of 0.325941 on 1 procs for 474 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 = -389.306311319 -389.308576046 -389.308576046 Force two-norm initial, final = 0.392 6.23245e-06 Force max component initial, final = 0.350565 3.59416e-06 Final line search alpha, max atom move = 1 3.59416e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26466 | 0.26466 | 0.26466 | 0.0 | 81.20 Neigh | 0.019908 | 0.019908 | 0.019908 | 0.0 | 6.11 Comm | 0.010808 | 0.010808 | 0.010808 | 0.0 | 3.32 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.12 Other | | 0.03009 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757163 -389.20756 -389.20756 186.13859 42.664597 21.056887 494.6943 -389.20756 0 1757200 -389.21155 -389.21155 -13.969708 -10.58705 -9.791541 -21.530532 -389.21155 0 1757300 -389.21164 -389.21164 9.5588813 15.189249 17.13424 -3.6468447 -389.21164 0 1757400 -389.21165 -389.21165 -1.3167478 -1.4155344 -1.5253072 -1.0094018 -389.21165 0 1757500 -389.21165 -389.21165 -0.078789555 -0.25901411 0.0028628525 0.019782591 -389.21165 0 1757600 -389.21165 -389.21165 0.0035408818 0.00045550398 0.0023828683 0.007784273 -389.21165 0 1757700 -389.21165 -389.21165 0.0002427933 0.00025480229 0.00020510621 0.00026847141 -389.21165 0 1757800 -389.21165 -389.21165 -3.4130083e-06 2.7659233e-05 -2.0585268e-05 -1.7312989e-05 -389.21165 0 1757862 -389.21165 -389.21165 2.8069355e-08 9.4332945e-07 -4.9836727e-07 -3.6075412e-07 -389.21165 0 Loop time of 0.530747 on 1 procs for 699 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207555903 -389.211645659 -389.211645659 Force two-norm initial, final = 0.636652 1.4666e-09 Force max component initial, final = 0.587958 1.12164e-09 Final line search alpha, max atom move = 1 1.12164e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42769 | 0.42769 | 0.42769 | 0.0 | 80.58 Neigh | 0.03323 | 0.03323 | 0.03323 | 0.0 | 6.26 Comm | 0.017759 | 0.017759 | 0.017759 | 0.0 | 3.35 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.11 Other | | 0.05134 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 104 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757862 -389.09534 -389.09534 314.27626 182.95691 71.498501 688.37338 -389.09534 0 1757900 -389.10169 -389.10169 -90.896803 -115.40864 -70.606967 -86.674799 -389.10169 0 1758000 -389.10192 -389.10192 1.1498543 -0.28268338 0.79595834 2.9362879 -389.10192 0 1758100 -389.10193 -389.10193 2.330905 3.1624972 0.79449999 3.0357178 -389.10193 0 1758200 -389.10193 -389.10193 0.89031084 0.97790629 0.05090792 1.6421183 -389.10193 0 1758300 -389.10193 -389.10193 0.060239963 0.044760556 0.091545532 0.044413802 -389.10193 0 1758400 -389.10193 -389.10193 0.080917023 0.17907834 0.037387334 0.026285391 -389.10193 0 1758500 -389.10193 -389.10193 0.036911201 0.011546636 0.075977311 0.023209656 -389.10193 0 1758600 -389.10193 -389.10193 -0.010516938 -0.040384535 0.011824373 -0.0029906506 -389.10193 0 1758700 -389.10193 -389.10193 0.0051332198 0.0057192983 -0.0081447298 0.017825091 -389.10193 0 1758800 -389.10193 -389.10193 0.00011646012 0.00037709994 3.9406915e-05 -6.7126481e-05 -389.10193 0 1758900 -389.10193 -389.10193 -5.7753516e-06 -1.8152337e-06 5.7697737e-05 -7.3208558e-05 -389.10193 0 1759000 -389.10193 -389.10193 6.3263832e-07 7.2155466e-07 6.3814967e-07 5.3821061e-07 -389.10193 0 1759001 -389.10193 -389.10193 -9.1763036e-10 1.9166912e-07 -3.6654438e-07 1.7212238e-07 -389.10193 0 Loop time of 0.806639 on 1 procs for 1139 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09534183 -389.101926355 -389.101926355 Force two-norm initial, final = 0.901791 5.65137e-10 Force max component initial, final = 0.818352 4.35908e-10 Final line search alpha, max atom move = 1 4.35908e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66858 | 0.66858 | 0.66858 | 0.0 | 82.88 Neigh | 0.032938 | 0.032938 | 0.032938 | 0.0 | 4.08 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 3.21 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.12 Other | | 0.07802 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759001 -388.98125 -388.98125 454.98161 358.5091 153.16387 853.27185 -388.98125 0 1759100 -388.99048 -388.99048 -63.745819 -65.07541 -83.056511 -43.105535 -388.99048 0 1759200 -388.9905 -388.9905 -0.28288278 -0.27424736 -0.5786687 0.0042677199 -388.9905 0 1759300 -388.9905 -388.9905 0.66993612 0.14755828 1.3093529 0.55289722 -388.9905 0 1759400 -388.9905 -388.9905 -0.01779726 0.36096739 -0.18907906 -0.22528011 -388.9905 0 1759487 -388.9905 -388.9905 0.017377544 0.042156289 -0.0034555249 0.013431868 -388.9905 0 Loop time of 0.372968 on 1 procs for 486 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 = -388.981251831 -388.990501167 -388.990501167 Force two-norm initial, final = 1.16748 5.29917e-05 Force max component initial, final = 1.01481 5.01663e-05 Final line search alpha, max atom move = 1 5.01663e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29521 | 0.29521 | 0.29521 | 0.0 | 79.15 Neigh | 0.029464 | 0.029464 | 0.029464 | 0.0 | 7.90 Comm | 0.012721 | 0.012721 | 0.012721 | 0.0 | 3.41 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.12 Other | | 0.03507 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759487 -388.87368 -388.87368 410.29032 271.77014 99.587397 859.51344 -388.87368 0 1759500 -388.88144 -388.88144 -20.219628 -35.303747 -23.535801 -1.8193353 -388.88144 0 1759600 -388.88282 -388.88282 4.8631396 11.676304 -5.3107302 8.2238452 -388.88282 0 1759700 -388.88291 -388.88291 0.51817861 -0.72000343 0.45538979 1.8191495 -388.88291 0 1759800 -388.88291 -388.88291 -0.083666902 -0.82202146 0.48048439 0.090536363 -388.88291 0 1759900 -388.88291 -388.88291 -0.0042128218 -0.0035715398 -0.0044039866 -0.0046629391 -388.88291 0 1759981 -388.88291 -388.88291 -8.9582277e-05 0.00027229989 3.0304072e-05 -0.00057135079 -388.88291 0 Loop time of 0.381712 on 1 procs for 494 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 = -388.873680039 -388.882912223 -388.882912223 Force two-norm initial, final = 1.12994 8.7486e-07 Force max component initial, final = 1.02287 6.79907e-07 Final line search alpha, max atom move = 1 6.79907e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28742 | 0.28742 | 0.28742 | 0.0 | 75.30 Neigh | 0.045338 | 0.045338 | 0.045338 | 0.0 | 11.88 Comm | 0.013914 | 0.013914 | 0.013914 | 0.0 | 3.65 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.12 Other | | 0.03451 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759981 -388.76938 -388.76938 409.6567 269.69753 90.096719 869.17585 -388.76938 0 1760000 -388.77785 -388.77785 -5.4461619 45.926968 -8.6756055 -53.589848 -388.77785 0 1760100 -388.77951 -388.77951 39.736053 62.965895 20.064785 36.177479 -388.77951 0 1760200 -388.77957 -388.77957 0.46739107 0.67634842 0.098752978 0.62707182 -388.77957 0 1760300 -388.77957 -388.77957 0.21874646 0.45477425 0.1829111 0.018554051 -388.77957 0 1760400 -388.77957 -388.77957 0.030406239 0.025531784 0.16922167 -0.10353474 -388.77957 0 1760500 -388.77957 -388.77957 -0.0065263061 0.039596898 -0.013975631 -0.045200185 -388.77957 0 1760600 -388.77957 -388.77957 -0.0011542665 -0.011516023 -0.017713951 0.025767174 -388.77957 0 1760700 -388.77957 -388.77957 0.0028833113 -0.0028936466 0.0095790826 0.0019644978 -388.77957 0 1760800 -388.77957 -388.77957 6.6403821e-05 7.3883456e-05 6.2060589e-05 6.3267416e-05 -388.77957 0 1760900 -388.77957 -388.77957 -6.0615529e-09 -4.2011376e-08 4.4929639e-08 -2.1102922e-08 -388.77957 0 1761000 -388.77957 -388.77957 -1.3490659e-08 3.050844e-08 -1.1496183e-08 -5.9484233e-08 -388.77957 0 1761100 -388.77957 -388.77957 1.4582834e-09 5.1461324e-10 -5.3031445e-09 9.1633814e-09 -388.77957 0 1761169 -388.77957 -388.77957 -3.6627207e-09 -6.3132816e-09 1.3194327e-09 -5.9943133e-09 -388.77957 0 Loop time of 0.866023 on 1 procs for 1188 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.769379744 -388.779568923 -388.779568923 Force two-norm initial, final = 1.13733 1.18353e-11 Force max component initial, final = 1.03496 7.52304e-12 Final line search alpha, max atom move = 1 7.52304e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72468 | 0.72468 | 0.72468 | 0.0 | 83.68 Neigh | 0.024652 | 0.024652 | 0.024652 | 0.0 | 2.85 Comm | 0.027659 | 0.027659 | 0.027659 | 0.0 | 3.19 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.03 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.13 Other | | 0.08767 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761169 -388.67806 -388.67806 478.35128 392.24906 148.33358 894.4712 -388.67806 0 1761200 -388.69003 -388.69003 -205.09073 12.093859 -85.714976 -541.65108 -388.69003 0 1761300 -388.69136 -388.69136 -3.6164659 3.5173806 -0.79873448 -13.568044 -388.69136 0 1761400 -388.69138 -388.69138 -0.18256894 -0.45416677 -0.87663101 0.78309097 -388.69138 0 1761500 -388.69138 -388.69138 -0.35305407 -0.010897476 -0.47137053 -0.57689421 -388.69138 0 1761600 -388.69138 -388.69138 0.2281494 0.37142931 0.074298923 0.23871998 -388.69138 0 1761700 -388.69138 -388.69138 0.26494873 0.22938213 0.41003278 0.15543127 -388.69138 0 1761800 -388.69138 -388.69138 0.11905541 0.041083408 0.18089413 0.1351887 -388.69138 0 1761900 -388.69138 -388.69138 -0.00083541262 -0.0062800139 -0.0040296342 0.0078034102 -388.69138 0 1762000 -388.69138 -388.69138 0.0014976245 0.00072154758 -0.0042845389 0.0080558649 -388.69138 0 1762100 -388.69138 -388.69138 3.4256698e-07 7.4587277e-06 -1.0200094e-05 3.7690675e-06 -388.69138 0 1762200 -388.69138 -388.69138 1.9273466e-08 5.3662294e-07 -8.7908493e-07 4.0028239e-07 -388.69138 0 1762300 -388.69138 -388.69138 -1.2034196e-07 -1.2916268e-07 -1.2223557e-07 -1.0962763e-07 -388.69138 0 1762382 -388.69138 -388.69138 3.8712453e-09 2.5001451e-09 5.9545827e-09 3.1590082e-09 -388.69138 0 Loop time of 0.912239 on 1 procs for 1213 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 = -388.67806403 -388.69137868 -388.69137868 Force two-norm initial, final = 1.2219 1.38819e-11 Force max component initial, final = 1.0658 7.10283e-12 Final line search alpha, max atom move = 1 7.10283e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74872 | 0.74872 | 0.74872 | 0.0 | 82.08 Neigh | 0.041245 | 0.041245 | 0.041245 | 0.0 | 4.52 Comm | 0.029797 | 0.029797 | 0.029797 | 0.0 | 3.27 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.03 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.12 Other | | 0.09114 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762382 -388.61529 -388.61529 462.44051 433.11176 207.7623 746.44749 -388.61529 0 1762400 -388.62559 -388.62559 48.231595 38.575713 -94.40409 200.52316 -388.62559 0 1762500 -388.6324 -388.6324 -4.8037996 -5.2218682 -2.0952975 -7.0942332 -388.6324 0 1762600 -388.63287 -388.63287 -41.860151 -1.5391781 -85.310276 -38.730999 -388.63287 0 1762700 -388.63325 -388.63325 -4.8478373 4.4038006 -11.252846 -7.6944667 -388.63325 0 1762800 -388.63326 -388.63326 0.26925608 0.43539116 1.0259913 -0.6536142 -388.63326 0 1762900 -388.63326 -388.63326 0.29282498 -0.27742687 0.77902072 0.37688108 -388.63326 0 1763000 -388.63326 -388.63326 0.10922923 0.16727337 0.065714871 0.094699448 -388.63326 0 1763100 -388.63326 -388.63326 -0.049339591 -0.044733356 -0.05924668 -0.044038738 -388.63326 0 1763200 -388.63326 -388.63326 0.097523294 -0.016313057 0.11236873 0.19651421 -388.63326 0 1763300 -388.63326 -388.63326 0.073491826 0.094973453 0.052836561 0.072665464 -388.63326 0 1763400 -388.63326 -388.63326 0.050791068 0.079682358 0.023569552 0.049121294 -388.63326 0 1763415 -388.63326 -388.63326 -0.03673856 -0.041410342 -0.045425901 -0.023379437 -388.63326 0 Loop time of 0.767612 on 1 procs for 1033 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 = -388.615293713 -388.633258632 -388.633258632 Force two-norm initial, final = 1.09547 0.000102092 Force max component initial, final = 0.890327 5.43086e-05 Final line search alpha, max atom move = 1 5.43086e-05 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61083 | 0.61083 | 0.61083 | 0.0 | 79.58 Neigh | 0.055673 | 0.055673 | 0.055673 | 0.0 | 7.25 Comm | 0.026896 | 0.026896 | 0.026896 | 0.0 | 3.50 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.13 Other | | 0.07302 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 155 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763415 -388.59982 -388.59982 357.70642 395.08941 215.03841 462.99143 -388.59982 0 1763500 -388.61464 -388.61464 13.034468 16.371699 9.2261563 13.505548 -388.61464 0 1763600 -388.6155 -388.6155 2.1190486 1.6342042 3.9238636 0.79907798 -388.6155 0 1763700 -388.61552 -388.61552 -0.74810241 -0.26585587 -1.9227185 -0.055732886 -388.61552 0 1763800 -388.61553 -388.61553 -0.59869792 -0.97821505 -0.47131211 -0.3465666 -388.61553 0 1763900 -388.61553 -388.61553 -0.040124332 -0.1889569 -0.057556051 0.12613996 -388.61553 0 1764000 -388.61553 -388.61553 -0.057358205 -0.029044566 -0.11658828 -0.026441772 -388.61553 0 1764100 -388.61553 -388.61553 -0.2072023 -0.25214975 -0.14135287 -0.2281043 -388.61553 0 1764200 -388.61553 -388.61553 -0.0070421625 -0.036384126 -0.0024587342 0.017716372 -388.61553 0 1764300 -388.61553 -388.61553 -5.4453859e-05 -0.00030848112 -0.00026378687 0.00040890641 -388.61553 0 1764400 -388.61553 -388.61553 -5.0951107e-07 -5.8226817e-07 -5.2460826e-07 -4.2165677e-07 -388.61553 0 1764500 -388.61553 -388.61553 -5.0337656e-08 3.3110492e-08 -1.2501581e-07 -5.910765e-08 -388.61553 0 1764544 -388.61553 -388.61553 -2.9085511e-10 -4.2271044e-12 1.4160191e-09 -2.2843574e-09 -388.61553 0 Loop time of 0.845556 on 1 procs for 1129 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 = -388.599823331 -388.615525561 -388.615525561 Force two-norm initial, final = 0.799074 3.92069e-12 Force max component initial, final = 0.553458 2.73083e-12 Final line search alpha, max atom move = 1 2.73083e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69915 | 0.69915 | 0.69915 | 0.0 | 82.69 Neigh | 0.033143 | 0.033143 | 0.033143 | 0.0 | 3.92 Comm | 0.02767 | 0.02767 | 0.02767 | 0.0 | 3.27 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.13 Other | | 0.08427 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764544 -388.61344 -388.61344 457.18445 508.61652 121.90271 741.03412 -388.61344 0 1764600 -388.62949 -388.62949 -480.66024 -304.07041 -724.68032 -413.22997 -388.62949 0 1764700 -388.63149 -388.63149 -4.1802 -8.5957124 0.26147046 -4.2063579 -388.63149 0 1764800 -388.63152 -388.63152 0.2391169 0.1753694 0.20091576 0.34106555 -388.63152 0 1764900 -388.63152 -388.63152 0.58194446 0.43539239 0.55325222 0.75718876 -388.63152 0 1765000 -388.63152 -388.63152 -0.23823386 -0.19029459 -0.30679794 -0.21760906 -388.63152 0 1765100 -388.63152 -388.63152 -0.017718016 0.014214855 -0.045966862 -0.021402041 -388.63152 0 1765200 -388.63152 -388.63152 -0.15222802 -0.26849575 -0.071865508 -0.11632278 -388.63152 0 1765300 -388.63152 -388.63152 0.00068702262 0.0093146349 -0.006593561 -0.00066000603 -388.63152 0 1765400 -388.63152 -388.63152 -0.00035025743 -0.00054029587 -0.00044705128 -6.3425126e-05 -388.63152 0 1765500 -388.63152 -388.63152 2.7042729e-06 -7.3590565e-06 5.3365956e-06 1.013528e-05 -388.63152 0 1765600 -388.63152 -388.63152 -1.2932802e-08 -3.0524351e-07 1.6067597e-07 1.0576914e-07 -388.63152 0 1765700 -388.63152 -388.63152 1.6907895e-08 1.7349138e-08 2.1378259e-08 1.1996289e-08 -388.63152 0 1765800 -388.63152 -388.63152 5.4973083e-10 -8.6016778e-10 3.1731697e-09 -6.6380939e-10 -388.63152 0 1765860 -388.63152 -388.63152 -8.6845533e-09 -8.3015382e-09 -8.224991e-09 -9.5271307e-09 -388.63152 0 Loop time of 0.927668 on 1 procs for 1316 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613435628 -388.63152231 -388.63152231 Force two-norm initial, final = 1.10222 2.0981e-11 Force max component initial, final = 0.887382 1.14097e-11 Final line search alpha, max atom move = 1 1.14097e-11 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76806 | 0.76806 | 0.76806 | 0.0 | 82.79 Neigh | 0.0355 | 0.0355 | 0.0355 | 0.0 | 3.83 Comm | 0.030655 | 0.030655 | 0.030655 | 0.0 | 3.30 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.13 Other | | 0.09202 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765860 -388.65502 -388.65502 237.00758 285.44936 76.890208 348.68318 -388.65502 0 1765900 -388.65696 -388.65696 -54.32281 -117.22345 -27.932154 -17.812831 -388.65696 0 1766000 -388.65732 -388.65732 -9.6043581 -7.1263755 -3.3396849 -18.347014 -388.65732 0 1766100 -388.65733 -388.65733 -0.15509341 0.23388293 -0.20266048 -0.49650266 -388.65733 0 1766200 -388.65733 -388.65733 0.20400312 0.22740871 0.27937051 0.10523013 -388.65733 0 1766300 -388.65733 -388.65733 0.00026053258 5.8798744e-06 0.001169209 -0.00039349115 -388.65733 0 1766400 -388.65733 -388.65733 3.8165794e-05 7.9079491e-05 0.00010260183 -6.7183938e-05 -388.65733 0 1766500 -388.65733 -388.65733 -6.419297e-07 9.5519781e-07 -8.6364801e-07 -2.0173389e-06 -388.65733 0 1766522 -388.65733 -388.65733 -1.5253172e-07 1.380914e-06 -4.37183e-07 -1.4013261e-06 -388.65733 0 Loop time of 0.473364 on 1 procs for 662 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 = -388.655016121 -388.657329625 -388.657329625 Force two-norm initial, final = 0.556804 1.43432e-08 Force max component initial, final = 0.418391 2.93145e-09 Final line search alpha, max atom move = 1 2.93145e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3811 | 0.3811 | 0.3811 | 0.0 | 80.51 Neigh | 0.02994 | 0.02994 | 0.02994 | 0.0 | 6.32 Comm | 0.015749 | 0.015749 | 0.015749 | 0.0 | 3.33 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.12 Other | | 0.04585 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766522 -388.67443 -388.67443 157.1366 184.0072 55.358312 232.0443 -388.67443 0 1766600 -388.6753 -388.6753 0.74032828 2.9114192 -1.2609764 0.57054207 -388.6753 0 1766700 -388.67533 -388.67533 -3.1428575 -1.9033317 -2.6509268 -4.874314 -388.67533 0 1766800 -388.67533 -388.67533 -1.6786906 -1.6859953 -0.54668923 -2.8033873 -388.67533 0 1766900 -388.67533 -388.67533 -0.083379982 0.015686924 -0.11072261 -0.15510426 -388.67533 0 1767000 -388.67533 -388.67533 0.046865405 0.23677517 0.034441617 -0.13062058 -388.67533 0 1767100 -388.67533 -388.67533 -3.9766491e-05 7.1397068e-05 -0.00021202274 2.1326197e-05 -388.67533 0 1767200 -388.67533 -388.67533 -2.1531183e-05 -0.00032765393 0.00037414193 -0.00011108155 -388.67533 0 1767300 -388.67533 -388.67533 -2.3008987e-06 -2.6271992e-06 -1.9833338e-06 -2.2921632e-06 -388.67533 0 1767311 -388.67533 -388.67533 6.7264934e-08 -2.0609419e-07 2.7580369e-07 1.320853e-07 -388.67533 0 Loop time of 0.558907 on 1 procs for 789 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 = -388.674427859 -388.675332518 -388.675332518 Force two-norm initial, final = 0.367038 4.83043e-10 Force max component initial, final = 0.278595 3.31265e-10 Final line search alpha, max atom move = 1 3.31265e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45859 | 0.45859 | 0.45859 | 0.0 | 82.05 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 4.38 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 3.53 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.12 Other | | 0.0553 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767311 -388.68148 -388.68148 56.449821 66.422861 20.039788 82.886814 -388.68148 0 1767400 -388.68159 -388.68159 -0.97553882 -2.7091512 -0.72115944 0.50369419 -388.68159 0 1767500 -388.68159 -388.68159 0.18363314 -0.042295347 0.27531706 0.31787771 -388.68159 0 1767600 -388.6816 -388.6816 0.22757717 0.2370628 0.25147519 0.19419353 -388.6816 0 1767700 -388.6816 -388.6816 0.20208936 0.1689167 0.29719962 0.14015175 -388.6816 0 1767800 -388.6816 -388.6816 0.21236844 0.30210451 0.054509901 0.28049091 -388.6816 0 1767900 -388.6816 -388.6816 0.15234965 0.25343455 0.17031393 0.033300452 -388.6816 0 1768000 -388.6816 -388.6816 0.15168621 0.15517307 0.029884065 0.27000151 -388.6816 0 1768100 -388.6816 -388.6816 3.0002338e-05 -0.002458314 -0.00073512516 0.0032834462 -388.6816 0 1768200 -388.6816 -388.6816 1.1450084e-05 1.3051922e-05 -3.3486059e-05 5.4784389e-05 -388.6816 0 1768246 -388.6816 -388.6816 3.2825448e-05 3.1897439e-05 3.4623037e-05 3.1955867e-05 -388.6816 0 Loop time of 0.665974 on 1 procs for 935 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 = -388.681484552 -388.681595194 -388.681595194 Force two-norm initial, final = 0.13168 7.68903e-08 Force max component initial, final = 0.0995499 4.15893e-08 Final line search alpha, max atom move = 1 4.15893e-08 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56502 | 0.56502 | 0.56502 | 0.0 | 84.84 Neigh | 0.0068955 | 0.0068955 | 0.0068955 | 0.0 | 1.04 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 3.23 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.13 Other | | 0.0715 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768246 -388.67479 -388.67479 -60.0104 -70.980696 -21.31631 -87.734193 -388.67479 0 1768300 -388.67491 -388.67491 0.16683325 1.5852384 -2.4308012 1.3460625 -388.67491 0 1768400 -388.67492 -388.67492 0.54123233 1.1846024 -0.14150411 0.58059871 -388.67492 0 1768500 -388.67492 -388.67492 0.67132256 0.20621455 1.10331 0.70444316 -388.67492 0 1768600 -388.67492 -388.67492 -0.055525899 -0.0059989675 -0.15450469 -0.0060740406 -388.67492 0 1768700 -388.67492 -388.67492 -0.011882818 -0.024242099 0.023032018 -0.034438375 -388.67492 0 1768791 -388.67492 -388.67492 0.00015751653 0.00014477763 0.00018175743 0.00014601454 -388.67492 0 Loop time of 0.369265 on 1 procs for 545 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.674792679 -388.674916936 -388.674916936 Force two-norm initial, final = 0.139901 4.36793e-07 Force max component initial, final = 0.105385 2.18291e-07 Final line search alpha, max atom move = 1 2.18291e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31042 | 0.31042 | 0.31042 | 0.0 | 84.06 Neigh | 0.0083585 | 0.0083585 | 0.0083585 | 0.0 | 2.26 Comm | 0.01191 | 0.01191 | 0.01191 | 0.0 | 3.23 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.13 Other | | 0.038 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768791 -388.65574 -388.65574 -149.49136 -178.27282 -53.218899 -216.98236 -388.65574 0 1768800 -388.65621 -388.65621 -152.08685 -135.4594 -147.33342 -173.46772 -388.65621 0 1768900 -388.65658 -388.65658 -0.44777098 -4.0386334 0.88361735 1.8117031 -388.65658 0 1769000 -388.65659 -388.65659 -0.33692001 -0.12940554 -0.4076041 -0.47375038 -388.65659 0 1769100 -388.65659 -388.65659 0.032956501 -0.44181833 -0.22881902 0.76950685 -388.65659 0 1769200 -388.65659 -388.65659 0.006067505 0.0043494628 0.0074099565 0.0064430957 -388.65659 0 1769300 -388.65659 -388.65659 0.0041954448 -0.0020487996 0.011269779 0.0033653555 -388.65659 0 1769351 -388.65659 -388.65659 -0.00029348273 0.00035435254 -0.0010588263 -0.00017597443 -388.65659 0 Loop time of 0.417089 on 1 procs for 560 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 = -388.655736677 -388.656587419 -388.656587419 Force two-norm initial, final = 0.348074 1.38494e-06 Force max component initial, final = 0.260601 1.27116e-06 Final line search alpha, max atom move = 1 1.27116e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33687 | 0.33687 | 0.33687 | 0.0 | 80.77 Neigh | 0.024606 | 0.024606 | 0.024606 | 0.0 | 5.90 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 3.41 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.13 Other | | 0.04071 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769351 -388.62872 -388.62872 -201.65387 -236.44464 -72.494344 -296.02263 -388.62872 0 1769400 -388.63034 -388.63034 -31.082036 -101.96153 72.831402 -64.115976 -388.63034 0 1769500 -388.63064 -388.63064 -0.64859498 -1.4420034 -1.1549875 0.65120595 -388.63064 0 1769600 -388.63066 -388.63066 -0.93748651 -1.240151 -0.8526698 -0.71963874 -388.63066 0 1769700 -388.63066 -388.63066 -1.03358 -1.0942966 -1.0274456 -0.97899764 -388.63066 0 1769800 -388.63066 -388.63066 -0.039401537 0.38885938 -0.42502008 -0.082043916 -388.63066 0 1769900 -388.63066 -388.63066 0.038955051 0.047685589 0.025302672 0.043876891 -388.63066 0 1770000 -388.63066 -388.63066 -2.1000837e-05 -8.3368363e-05 -3.4686754e-05 5.5052605e-05 -388.63066 0 1770100 -388.63066 -388.63066 2.0722958e-06 -3.1203501e-06 8.4365081e-06 9.007293e-07 -388.63066 0 1770200 -388.63066 -388.63066 -1.056237e-08 -1.4885837e-08 -1.5638404e-08 -1.1628676e-09 -388.63066 0 1770300 -388.63066 -388.63066 -3.8481199e-11 -1.4646373e-10 -5.707381e-10 6.0175824e-10 -388.63066 0 1770321 -388.63066 -388.63066 1.5288414e-09 1.4657072e-11 4.5595898e-09 1.2277358e-11 -388.63066 0 Loop time of 0.687388 on 1 procs for 970 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 = -388.628719887 -388.63065834 -388.63065834 Force two-norm initial, final = 0.469859 6.92951e-12 Force max component initial, final = 0.355403 5.47046e-12 Final line search alpha, max atom move = 1 5.47046e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57173 | 0.57173 | 0.57173 | 0.0 | 83.17 Neigh | 0.021804 | 0.021804 | 0.021804 | 0.0 | 3.17 Comm | 0.022663 | 0.022663 | 0.022663 | 0.0 | 3.30 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.13 Other | | 0.07014 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770321 -388.60419 -388.60419 -360.77487 -526.5621 -81.028539 -474.73397 -388.60419 0 1770400 -388.61013 -388.61013 -115.95419 -53.809117 -128.78927 -165.2642 -388.61013 0 1770500 -388.61035 -388.61035 -2.5273766 -2.9010889 -2.8494069 -1.8316341 -388.61035 0 1770600 -388.61035 -388.61035 -0.98591942 -1.4873034 -1.9002718 0.429817 -388.61035 0 1770700 -388.61035 -388.61035 2.6712874 1.724158 1.6502089 4.6394954 -388.61035 0 1770800 -388.61035 -388.61035 0.50616626 -0.14471503 0.70525116 0.95796265 -388.61035 0 1770900 -388.61035 -388.61035 0.64816723 1.1304571 0.89875066 -0.084706066 -388.61035 0 1771000 -388.61035 -388.61035 0.14255745 0.20057323 0.025126465 0.20197266 -388.61035 0 1771100 -388.61035 -388.61035 -0.025179904 -0.030716347 -0.021050559 -0.023772806 -388.61035 0 1771200 -388.61035 -388.61035 -0.00083972548 0.001030414 -0.0024861339 -0.0010634565 -388.61035 0 1771300 -388.61035 -388.61035 -5.8922304e-05 -4.7373376e-05 -6.2106273e-05 -6.7287264e-05 -388.61035 0 1771400 -388.61035 -388.61035 -8.4304297e-08 -2.1503226e-07 -1.8996058e-08 -1.8884571e-08 -388.61035 0 1771481 -388.61035 -388.61035 7.8562164e-09 3.4680582e-09 6.5940158e-09 1.3506575e-08 -388.61035 0 Loop time of 0.855817 on 1 procs for 1160 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604186223 -388.610354918 -388.610354918 Force two-norm initial, final = 0.866231 2.06793e-11 Force max component initial, final = 0.631808 1.62008e-11 Final line search alpha, max atom move = 1 1.62008e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70111 | 0.70111 | 0.70111 | 0.0 | 81.92 Neigh | 0.039241 | 0.039241 | 0.039241 | 0.0 | 4.59 Comm | 0.028772 | 0.028772 | 0.028772 | 0.0 | 3.36 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.14 Other | | 0.08533 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771481 -388.59631 -388.59631 -384.55665 -417.38044 -163.90703 -572.38247 -388.59631 0 1771500 -388.61156 -388.61156 177.73205 83.93924 232.69376 216.56315 -388.61156 0 1771600 -388.63607 -388.63607 -15.236178 -29.613727 -3.405867 -12.688942 -388.63607 0 1771700 -388.63772 -388.63772 -5.6828956 -5.8716799 -5.1722649 -6.0047419 -388.63772 0 1771800 -388.63779 -388.63779 0.33975256 0.37640929 0.35114344 0.29170494 -388.63779 0 1771900 -388.63779 -388.63779 0.85019849 1.1906624 1.2387043 0.12122881 -388.63779 0 1772000 -388.63779 -388.63779 0.33580654 0.4278222 0.52900835 0.050589067 -388.63779 0 1772100 -388.63779 -388.63779 0.20440912 0.40531141 -0.12856708 0.33648304 -388.63779 0 1772200 -388.63779 -388.63779 0.0023801428 0.067087599 0.074687009 -0.13463418 -388.63779 0 1772300 -388.63779 -388.63779 0.0015501144 0.0018780828 0.0019136352 0.00085862526 -388.63779 0 1772400 -388.63779 -388.63779 -4.5306998e-05 -5.4107157e-05 -4.898421e-05 -3.2829627e-05 -388.63779 0 1772500 -388.63779 -388.63779 3.9087219e-06 4.1832757e-06 3.6306226e-06 3.9122673e-06 -388.63779 0 1772538 -388.63779 -388.63779 -5.9310798e-09 1.6692472e-07 -5.7841813e-08 -1.2687615e-07 -388.63779 0 Loop time of 0.787921 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 = -388.596305135 -388.637787467 -388.637787467 Force two-norm initial, final = 0.885513 9.38657e-10 Force max component initial, final = 0.686032 2.73746e-10 Final line search alpha, max atom move = 0.5 1.36873e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60916 | 0.60916 | 0.60916 | 0.0 | 77.31 Neigh | 0.076063 | 0.076063 | 0.076063 | 0.0 | 9.65 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 3.58 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.03 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.12 Other | | 0.0733 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 226 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772538 -388.68339 -388.68339 -488.80275 -411.88126 -240.36537 -814.16163 -388.68339 0 1772600 -388.69749 -388.69749 -14.20129 28.62091 -33.36176 -37.86302 -388.69749 0 1772700 -388.69832 -388.69832 17.084087 17.926453 22.736376 10.589431 -388.69832 0 1772800 -388.6984 -388.6984 0.69838926 0.48915329 1.1559474 0.45006712 -388.6984 0 1772900 -388.6984 -388.6984 0.036813884 0.069259997 -0.01232551 0.053507164 -388.6984 0 1773000 -388.6984 -388.6984 -0.0067645712 -0.13479249 -0.0040169329 0.1185157 -388.6984 0 1773100 -388.6984 -388.6984 -9.6828173e-05 -0.00037899868 -3.931829e-05 0.00012783245 -388.6984 0 1773200 -388.6984 -388.6984 -0.00012122096 -0.00011350261 -0.00012544107 -0.00012471919 -388.6984 0 1773300 -388.6984 -388.6984 2.1807224e-08 3.0384554e-07 1.6148137e-08 -2.54572e-07 -388.6984 0 1773400 -388.6984 -388.6984 -2.1935589e-09 -1.9210855e-08 1.0127353e-08 2.5028261e-09 -388.6984 0 1773500 -388.6984 -388.6984 -1.6799798e-08 -1.8248211e-08 -1.3301627e-08 -1.8849557e-08 -388.6984 0 1773596 -388.6984 -388.6984 2.8489178e-09 2.3721962e-09 3.7911121e-09 2.383445e-09 -388.6984 0 Loop time of 0.741368 on 1 procs for 1058 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.683391906 -388.698400278 -388.698400278 Force two-norm initial, final = 1.15433 6.28645e-12 Force max component initial, final = 0.972533 4.52277e-12 Final line search alpha, max atom move = 1 4.52277e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59841 | 0.59841 | 0.59841 | 0.0 | 80.72 Neigh | 0.046176 | 0.046176 | 0.046176 | 0.0 | 6.23 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 3.43 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.03 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.12 Other | | 0.07022 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773596 -388.7732 -388.7732 -400.69872 -355.6792 -180.60456 -665.8124 -388.7732 0 1773600 -388.77736 -388.77736 -637.46065 -658.57202 -1382.6466 128.83671 -388.77736 0 1773700 -388.78542 -388.78542 38.150537 68.806344 25.74663 19.898638 -388.78542 0 1773800 -388.7855 -388.7855 -0.034702691 0.11907523 0.0057254236 -0.22890873 -388.7855 0 1773900 -388.78551 -388.78551 -0.65669701 -0.60035484 -2.6732526 1.3035164 -388.78551 0 1774000 -388.78551 -388.78551 0.1706825 0.60512047 -0.52036105 0.42728808 -388.78551 0 1774100 -388.78551 -388.78551 -0.00059926684 -0.0029945871 -0.00096059307 0.0021573797 -388.78551 0 1774200 -388.78551 -388.78551 -0.00084589728 -0.0010558383 -0.0007870804 -0.00069477312 -388.78551 0 1774227 -388.78551 -388.78551 -0.00026616041 -0.00061247335 0.0021625435 -0.0023485514 -388.78551 0 Loop time of 0.455274 on 1 procs for 631 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 = -388.773203868 -388.785506501 -388.785506501 Force two-norm initial, final = 0.961081 4.00324e-06 Force max component initial, final = 0.79431 2.80193e-06 Final line search alpha, max atom move = 1 2.80193e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36685 | 0.36685 | 0.36685 | 0.0 | 80.58 Neigh | 0.026516 | 0.026516 | 0.026516 | 0.0 | 5.82 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 3.63 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.13 Other | | 0.04467 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774227 -388.87909 -388.87909 -287.87955 -200.92417 -116.41953 -546.29496 -388.87909 0 1774300 -388.88906 -388.88906 -3.2700295 0.45717351 -11.916654 1.6493921 -388.88906 0 1774400 -388.88947 -388.88947 -0.43954828 -0.29124644 -0.71177825 -0.31562016 -388.88947 0 1774500 -388.88948 -388.88948 -0.56862728 -0.89341435 -0.19388602 -0.61858145 -388.88948 0 1774600 -388.88948 -388.88948 -0.06787176 -0.12455913 0.26096437 -0.34002052 -388.88948 0 1774679 -388.88948 -388.88948 0.00010882392 0.00098887286 -0.00052434638 -0.00013805472 -388.88948 0 Loop time of 0.351844 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.879091258 -388.889479788 -388.889479788 Force two-norm initial, final = 0.752549 4.76094e-06 Force max component initial, final = 0.651068 1.20888e-06 Final line search alpha, max atom move = 1 1.20888e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26535 | 0.26535 | 0.26535 | 0.0 | 75.42 Neigh | 0.040823 | 0.040823 | 0.040823 | 0.0 | 11.60 Comm | 0.012927 | 0.012927 | 0.012927 | 0.0 | 3.67 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.11 Other | | 0.03227 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14285 ave 14285 max 14285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14285 Ave neighs/atom = 123.147 Neighbor list builds = 117 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774679 -388.99822 -388.99822 -377.93965 -205.66092 -91.772869 -836.38516 -388.99822 0 1774700 -389.00849 -389.00849 -78.191418 -94.954524 26.453607 -166.07334 -389.00849 0 1774800 -389.01126 -389.01126 -21.400509 -23.77179 -14.297585 -26.132151 -389.01126 0 1774900 -389.01138 -389.01138 1.0354796 0.114326 1.1316875 1.8604252 -389.01138 0 1775000 -389.01138 -389.01138 0.16935591 0.16810275 0.28586686 0.054098125 -389.01138 0 1775100 -389.01138 -389.01138 -0.013486563 -0.015692542 -0.016510771 -0.0082563747 -389.01138 0 1775185 -389.01138 -389.01138 -0.0062626077 -0.0072477184 -0.0057758914 -0.0057642133 -389.01138 0 Loop time of 0.37895 on 1 procs for 506 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 = -388.998215518 -389.011383437 -389.011383437 Force two-norm initial, final = 1.07204 1.32438e-05 Force max component initial, final = 0.995869 8.61991e-06 Final line search alpha, max atom move = 1 8.61991e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29536 | 0.29536 | 0.29536 | 0.0 | 77.94 Neigh | 0.033624 | 0.033624 | 0.033624 | 0.0 | 8.87 Comm | 0.013463 | 0.013463 | 0.013463 | 0.0 | 3.55 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.12 Other | | 0.03596 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775185 -389.13578 -389.13578 -424.74771 -292.11607 -158.93115 -823.19591 -389.13578 0 1775200 -389.14481 -389.14481 100.55192 80.099896 55.475597 166.08026 -389.14481 0 1775300 -389.14716 -389.14716 28.895973 8.9827674 50.585083 27.120069 -389.14716 0 1775400 -389.14726 -389.14726 0.38133667 0.36197017 0.4868415 0.29519835 -389.14726 0 1775500 -389.14726 -389.14726 1.72471 1.2918237 2.0631788 1.8191277 -389.14726 0 1775600 -389.14726 -389.14726 -0.21086029 -0.05226082 -0.26083263 -0.31948742 -389.14726 0 1775700 -389.14726 -389.14726 -0.036188378 -0.023005936 -0.062320774 -0.023238423 -389.14726 0 1775800 -389.14726 -389.14726 -0.0072198941 -0.010952542 -0.003918224 -0.0067889167 -389.14726 0 1775900 -389.14726 -389.14726 -0.097694397 -0.097154982 -0.10798991 -0.087938299 -389.14726 0 1775998 -389.14726 -389.14726 2.6057288e-05 5.7418845e-05 2.6859007e-06 1.8067118e-05 -389.14726 0 Loop time of 0.593063 on 1 procs for 813 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 = -389.135784906 -389.147259616 -389.147259616 Force two-norm initial, final = 1.10364 1.00322e-07 Force max component initial, final = 0.979238 6.82419e-08 Final line search alpha, max atom move = 1 6.82419e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47846 | 0.47846 | 0.47846 | 0.0 | 80.68 Neigh | 0.036535 | 0.036535 | 0.036535 | 0.0 | 6.16 Comm | 0.019982 | 0.019982 | 0.019982 | 0.0 | 3.37 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.13 Other | | 0.05716 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 115 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775998 -389.27714 -389.27714 -281.61177 -100.59814 -74.447361 -669.78981 -389.27714 0 1776000 -389.27755 -389.27755 -87.880776 -152.60153 -158.0746 47.033805 -389.27755 0 1776100 -389.28501 -389.28501 9.8704951 9.14774 10.79633 9.6674156 -389.28501 0 1776200 -389.28504 -389.28504 10.252586 -3.6795096 9.3093293 25.127939 -389.28504 0 1776300 -389.28505 -389.28505 -0.042737766 -0.01264078 -0.12737167 0.011799153 -389.28505 0 1776400 -389.28505 -389.28505 0.0041517574 0.016390934 0.0076686707 -0.011604333 -389.28505 0 1776500 -389.28505 -389.28505 0.0083578799 0.0066881247 0.0094451567 0.0089403584 -389.28505 0 1776600 -389.28505 -389.28505 -0.00035213745 -0.00023194736 -0.00041510415 -0.00040936084 -389.28505 0 1776700 -389.28505 -389.28505 2.05079e-06 1.8306457e-06 2.128866e-06 2.1928583e-06 -389.28505 0 1776800 -389.28505 -389.28505 -8.1411615e-08 -1.1343868e-08 -9.4129757e-08 -1.3876122e-07 -389.28505 0 1776865 -389.28505 -389.28505 -9.5690087e-09 -9.0297523e-09 -1.0098853e-08 -9.5784212e-09 -389.28505 0 Loop time of 0.655701 on 1 procs for 867 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277135758 -389.285047212 -389.285047212 Force two-norm initial, final = 0.860412 2.08099e-11 Force max component initial, final = 0.796112 1.19978e-11 Final line search alpha, max atom move = 1 1.19978e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52492 | 0.52492 | 0.52492 | 0.0 | 80.05 Neigh | 0.043207 | 0.043207 | 0.043207 | 0.0 | 6.59 Comm | 0.022194 | 0.022194 | 0.022194 | 0.0 | 3.38 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.07 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.13 Other | | 0.06411 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776865 -389.40639 -389.40639 -166.89547 45.190934 -13.085429 -532.79191 -389.40639 0 1776900 -389.41152 -389.41152 26.463997 25.680828 28.985083 24.726081 -389.41152 0 1777000 -389.41187 -389.41187 0.23336287 -0.8960882 1.3254172 0.27075958 -389.41187 0 1777100 -389.41187 -389.41187 0.18514404 0.17240522 -0.15730935 0.54033627 -389.41187 0 1777200 -389.41187 -389.41187 0.40981926 0.37141829 0.80279358 0.055245925 -389.41187 0 1777300 -389.41187 -389.41187 -0.00042179272 -0.012111483 -0.052589439 0.063435544 -389.41187 0 1777400 -389.41187 -389.41187 -0.014487209 -0.015450303 -0.013365895 -0.014645429 -389.41187 0 1777500 -389.41187 -389.41187 -0.0006426499 -0.00058511608 -0.00055834004 -0.0007844936 -389.41187 0 1777600 -389.41187 -389.41187 -3.9404895e-06 -6.3873696e-05 0.00011647578 -6.4423547e-05 -389.41187 0 1777700 -389.41187 -389.41187 -3.2545002e-08 -2.8036144e-08 1.1570392e-07 -1.8530278e-07 -389.41187 0 1777753 -389.41187 -389.41187 2.5916751e-09 8.6239212e-09 -3.3291171e-09 2.4802211e-09 -389.41187 0 Loop time of 0.626325 on 1 procs for 888 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 = -389.40639003 -389.411869845 -389.411869845 Force two-norm initial, final = 0.681593 1.66991e-11 Force max component initial, final = 0.632954 1.02385e-11 Final line search alpha, max atom move = 1 1.02385e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5169 | 0.5169 | 0.5169 | 0.0 | 82.53 Neigh | 0.025337 | 0.025337 | 0.025337 | 0.0 | 4.05 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 3.30 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.13 Other | | 0.06247 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777753 -389.51386 -389.51386 -105.01363 99.07542 14.510816 -428.62714 -389.51386 0 1777800 -389.51699 -389.51699 -60.447436 -3.0859162 -123.72929 -54.527106 -389.51699 0 1777900 -389.51709 -389.51709 0.14816914 0.21389003 0.097884962 0.13273243 -389.51709 0 1778000 -389.51709 -389.51709 -0.091184396 -0.25729343 -0.076730538 0.060470786 -389.51709 0 1778100 -389.51709 -389.51709 -0.58523821 -0.49264577 -0.38226352 -0.88080536 -389.51709 0 1778200 -389.51709 -389.51709 -0.0031875554 -0.0052597169 -0.0065888991 0.0022859498 -389.51709 0 1778300 -389.51709 -389.51709 -0.0059747782 -0.008999633 0.001867007 -0.010791708 -389.51709 0 1778400 -389.51709 -389.51709 -0.0008498174 -0.00090381414 -0.0010170245 -0.00062861355 -389.51709 0 1778458 -389.51709 -389.51709 7.0214858e-08 1.9734195e-07 -4.151207e-06 4.1645096e-06 -389.51709 0 Loop time of 0.50666 on 1 procs for 705 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 = -389.513856783 -389.517094215 -389.517094215 Force two-norm initial, final = 0.557958 1.42935e-08 Force max component initial, final = 0.509043 4.94742e-09 Final line search alpha, max atom move = 1 4.94742e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41108 | 0.41108 | 0.41108 | 0.0 | 81.14 Neigh | 0.027788 | 0.027788 | 0.027788 | 0.0 | 5.48 Comm | 0.017603 | 0.017603 | 0.017603 | 0.0 | 3.47 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.13 Other | | 0.04942 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778458 -389.59081 -389.59081 -109.11301 52.907492 28.585227 -408.83174 -389.59081 0 1778500 -389.59272 -389.59272 -4.591835 -4.2731662 1.5112029 -11.013542 -389.59272 0 1778600 -389.59282 -389.59282 -1.3780867 1.6051048 -1.2510229 -4.4883421 -389.59282 0 1778700 -389.59282 -389.59282 -0.13331126 -0.13582978 -0.18022398 -0.083880014 -389.59282 0 1778800 -389.59282 -389.59282 -0.36548192 -0.37594677 -0.61086447 -0.10963452 -389.59282 0 1778900 -389.59282 -389.59282 0.051530466 0.10653958 0.048193524 -0.00014170561 -389.59282 0 1778984 -389.59282 -389.59282 0.0039459371 0.0020391161 -0.0020522169 0.011850912 -389.59282 0 Loop time of 0.377936 on 1 procs for 526 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.590808569 -389.592821166 -389.592821166 Force two-norm initial, final = 0.509197 2.02423e-05 Force max component initial, final = 0.48545 1.40762e-05 Final line search alpha, max atom move = 1 1.40762e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30703 | 0.30703 | 0.30703 | 0.0 | 81.24 Neigh | 0.021209 | 0.021209 | 0.021209 | 0.0 | 5.61 Comm | 0.012659 | 0.012659 | 0.012659 | 0.0 | 3.35 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.13 Other | | 0.03646 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778984 -389.63632 -389.63632 -76.774844 -30.654832 39.147665 -238.81736 -389.63632 0 1779000 -389.63682 -389.63682 -11.571025 -6.4750145 -12.304977 -15.933083 -389.63682 0 1779100 -389.63692 -389.63692 1.932951 2.3984093 1.2450871 2.1553567 -389.63692 0 1779200 -389.63692 -389.63692 0.43108642 0.52393732 0.42202003 0.34730191 -389.63692 0 1779300 -389.63692 -389.63692 0.0057730467 0.010168313 -0.003507079 0.010657906 -389.63692 0 1779400 -389.63692 -389.63692 0.00015941044 0.00017359496 0.00014833074 0.00015630562 -389.63692 0 1779500 -389.63692 -389.63692 5.7969178e-07 6.1131132e-07 5.0768645e-07 6.2007758e-07 -389.63692 0 1779600 -389.63692 -389.63692 -5.2846779e-10 -7.3754769e-09 6.1139645e-09 -3.2389097e-10 -389.63692 0 1779691 -389.63692 -389.63692 2.5678305e-09 -7.7346644e-10 -5.8120458e-10 9.0581627e-09 -389.63692 0 Loop time of 0.514168 on 1 procs for 707 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.636323969 -389.636920924 -389.636920924 Force two-norm initial, final = 0.297385 1.09303e-11 Force max component initial, final = 0.283531 1.07558e-11 Final line search alpha, max atom move = 1 1.07558e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42623 | 0.42623 | 0.42623 | 0.0 | 82.90 Neigh | 0.017019 | 0.017019 | 0.017019 | 0.0 | 3.31 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 3.34 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.13 Other | | 0.05296 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779691 -389.65414 -389.65414 -22.311166 -50.918403 53.729958 -69.745053 -389.65414 0 1779700 -389.65417 -389.65417 10.916194 13.16379 13.304139 6.280654 -389.65417 0 1779800 -389.65418 -389.65418 0.1932922 0.29889463 -0.51522047 0.79620246 -389.65418 0 1779900 -389.65418 -389.65418 0.99390223 1.0745253 0.65479896 1.2523824 -389.65418 0 1780000 -389.65418 -389.65418 0.25401141 0.47148246 0.20571408 0.084837677 -389.65418 0 1780100 -389.65418 -389.65418 -0.15977335 -0.23547015 -0.10477232 -0.13907757 -389.65418 0 1780200 -389.65418 -389.65418 0.0083284361 -0.003741382 -0.02891432 0.057641011 -389.65418 0 1780300 -389.65418 -389.65418 -0.0043754563 0.0041065664 -0.0042530218 -0.012979913 -389.65418 0 1780400 -389.65418 -389.65418 -0.0098943475 -0.0099017644 -0.010919833 -0.0088614451 -389.65418 0 1780500 -389.65418 -389.65418 -4.6423642e-06 5.3489404e-05 -6.065463e-05 -6.7618666e-06 -389.65418 0 1780600 -389.65418 -389.65418 3.1084126e-09 -2.0205766e-08 -6.4476e-08 9.4007004e-08 -389.65418 0 1780618 -389.65418 -389.65418 -1.465669e-08 -1.8693875e-08 -1.3252687e-08 -1.2023507e-08 -389.65418 0 Loop time of 0.640097 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.654138618 -389.65418487 -389.65418487 Force two-norm initial, final = 0.121902 3.27472e-11 Force max component initial, final = 0.0827944 2.2192e-11 Final line search alpha, max atom move = 1 2.2192e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54507 | 0.54507 | 0.54507 | 0.0 | 85.15 Neigh | 0.0068221 | 0.0068221 | 0.0068221 | 0.0 | 1.07 Comm | 0.020714 | 0.020714 | 0.020714 | 0.0 | 3.24 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.13 Other | | 0.06649 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14483 ave 14483 max 14483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14483 Ave neighs/atom = 124.853 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780618 -389.64941 -389.64941 7.1359877 -66.666428 68.017301 20.05709 -389.64941 0 1780700 -389.64942 -389.64942 0.27717351 0.057206814 0.29063924 0.48367449 -389.64942 0 1780800 -389.64942 -389.64942 0.24612967 0.44810457 0.27577395 0.014510491 -389.64942 0 1780900 -389.64942 -389.64942 0.23002245 0.00023738772 0.24028408 0.44954587 -389.64942 0 1781000 -389.64942 -389.64942 0.013638307 0.098902686 -0.22698182 0.16899406 -389.64942 0 1781079 -389.64942 -389.64942 -0.004251536 0.0021174929 -0.0062193728 -0.008652728 -389.64942 0 Loop time of 0.324973 on 1 procs for 461 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 = -389.649408822 -389.649420234 -389.649420234 Force two-norm initial, final = 0.115647 1.31476e-05 Force max component initial, final = 0.080741 1.02712e-05 Final line search alpha, max atom move = 1 1.02712e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27829 | 0.27829 | 0.27829 | 0.0 | 85.64 Neigh | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.22 Comm | 0.010225 | 0.010225 | 0.010225 | 0.0 | 3.15 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.13 Other | | 0.03523 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1781079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781079 -389.62913 -389.62913 16.83156 -93.298553 66.886512 76.906721 -389.62913 0 1781100 -389.62917 -389.62917 -0.12609537 1.3170941 0.30357006 -1.9989503 -389.62917 0 1781200 -389.62918 -389.62918 0.1227769 0.15090898 0.032648915 0.1847728 -389.62918 0 1781300 -389.62918 -389.62918 -0.0026137293 -0.0040393404 -0.0023741035 -0.0014277439 -389.62918 0 1781400 -389.62918 -389.62918 4.4432338e-06 -0.00021896618 0.00026779995 -3.5504071e-05 -389.62918 0 1781500 -389.62918 -389.62918 2.9305378e-07 4.7576616e-07 4.2743125e-07 -2.4036066e-08 -389.62918 0 1781600 -389.62918 -389.62918 -2.717178e-09 -2.1260368e-09 -5.6445931e-09 -3.8090406e-10 -389.62918 0 1781611 -389.62918 -389.62918 2.7866326e-08 2.140611e-08 2.9035639e-08 3.3157229e-08 -389.62918 0 Loop time of 0.35663 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.629126346 -389.629181442 -389.629181442 Force two-norm initial, final = 0.164786 5.86789e-11 Force max component initial, final = 0.110752 3.93575e-11 Final line search alpha, max atom move = 1 3.93575e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30395 | 0.30395 | 0.30395 | 0.0 | 85.23 Neigh | 0.005435 | 0.005435 | 0.005435 | 0.0 | 1.52 Comm | 0.011231 | 0.011231 | 0.011231 | 0.0 | 3.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.14 Other | | 0.0354 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781611 -389.60015 -389.60015 -1.6503204 -167.77496 51.471083 111.35291 -389.60015 0 1781700 -389.60025 -389.60025 -3.4771252 -3.7671109 -2.4545773 -4.2096875 -389.60025 0 1781800 -389.60025 -389.60025 -2.3740408 -2.0579174 -1.4736755 -3.5905295 -389.60025 0 1781900 -389.60025 -389.60025 -1.4235749 -0.62037024 -2.0670741 -1.5832803 -389.60025 0 1782000 -389.60026 -389.60026 -0.08631752 -0.04075609 -0.20234976 -0.015846708 -389.60026 0 1782100 -389.60026 -389.60026 -0.069952674 -0.032781447 -0.083890228 -0.093186346 -389.60026 0 1782200 -389.60026 -389.60026 -0.039191569 0.084932264 -0.12697344 -0.075533535 -389.60026 0 1782300 -389.60026 -389.60026 -0.015536777 -0.087011326 0.03346566 0.0069353347 -389.60026 0 1782400 -389.60026 -389.60026 0.0041637379 0.0032220349 0.0058013754 0.0034678032 -389.60026 0 1782500 -389.60026 -389.60026 2.6541386e-06 -1.7755928e-06 7.6247578e-06 2.1132509e-06 -389.60026 0 1782600 -389.60026 -389.60026 1.6592563e-07 3.6245466e-07 -1.1755589e-06 1.3108811e-06 -389.60026 0 1782700 -389.60026 -389.60026 -2.6216077e-09 1.4849324e-09 -3.9295369e-08 2.9945613e-08 -389.60026 0 1782789 -389.60026 -389.60026 -4.8958994e-09 -4.6288673e-09 -1.3690513e-08 3.6316818e-09 -389.60026 0 Loop time of 0.802733 on 1 procs for 1178 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.600150959 -389.60025701 -389.60025701 Force two-norm initial, final = 0.247523 1.79214e-11 Force max component initial, final = 0.199166 1.6251e-11 Final line search alpha, max atom move = 1 1.6251e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69268 | 0.69268 | 0.69268 | 0.0 | 86.29 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.09 Comm | 0.024973 | 0.024973 | 0.024973 | 0.0 | 3.11 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.13 Other | | 0.08313 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 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 : 1782789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782789 -389.60556 -389.60556 -8.3850268 0.60547483 1.9801768 -27.740732 -389.60556 0 1782800 -389.60556 -389.60556 2.8672835 2.3819699 3.544675 2.6752055 -389.60556 0 1782900 -389.60556 -389.60556 0.10006186 -0.47836704 -0.13668455 0.91523717 -389.60556 0 1783000 -389.60557 -389.60557 0.27260192 0.23223077 0.083231462 0.50234354 -389.60557 0 1783100 -389.60557 -389.60557 0.20689484 0.019235414 0.30419103 0.29725806 -389.60557 0 1783200 -389.60557 -389.60557 -0.00040054369 -0.0010686951 -0.0015883546 0.0014554186 -389.60557 0 1783300 -389.60557 -389.60557 -0.00048513698 -0.00048745441 -0.00045292096 -0.00051503556 -389.60557 0 1783400 -389.60557 -389.60557 -3.0016755e-05 -2.0820418e-05 3.8007704e-06 -7.3030618e-05 -389.60557 0 1783500 -389.60557 -389.60557 2.1106831e-08 3.4974628e-07 -8.9681362e-07 6.1038784e-07 -389.60557 0 1783600 -389.60557 -389.60557 -4.579915e-08 -7.229642e-08 -2.6407188e-08 -3.8693844e-08 -389.60557 0 1783644 -389.60557 -389.60557 -1.526163e-09 1.1275365e-09 -1.9560637e-09 -3.7499619e-09 -389.60557 0 Loop time of 0.586506 on 1 procs for 855 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 = -389.605555733 -389.605565099 -389.605565099 Force two-norm initial, final = 0.0341495 6.80831e-12 Force max component initial, final = 0.0329313 4.4517e-12 Final line search alpha, max atom move = 1 4.4517e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50362 | 0.50362 | 0.50362 | 0.0 | 85.87 Neigh | 0.0027144 | 0.0027144 | 0.0027144 | 0.0 | 0.46 Comm | 0.018795 | 0.018795 | 0.018795 | 0.0 | 3.20 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.13 Other | | 0.06048 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 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 : 1783644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783644 -389.57398 -389.57398 -42.238291 -236.602 12.166309 97.720819 -389.57398 0 1783700 -389.57407 -389.57407 -0.32188636 -2.1144817 2.5834798 -1.4346571 -389.57407 0 1783800 -389.57407 -389.57407 0.088658733 -0.22939786 0.28914744 0.20622662 -389.57407 0 1783846 -389.57407 -389.57407 0.0025614975 0.0081032941 -0.0072176295 0.006798828 -389.57407 0 Loop time of 0.140809 on 1 procs for 202 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 = -389.573982761 -389.574074173 -389.574074173 Force two-norm initial, final = 0.304439 4.42739e-05 Force max component initial, final = 0.280869 9.6217e-06 Final line search alpha, max atom move = 1 9.6217e-06 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11412 | 0.11412 | 0.11412 | 0.0 | 81.05 Neigh | 0.0080135 | 0.0080135 | 0.0080135 | 0.0 | 5.69 Comm | 0.0046215 | 0.0046215 | 0.0046215 | 0.0 | 3.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.11 Other | | 0.01385 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783846 -389.54142 -389.54142 -39.784324 -226.79716 -25.901024 133.34522 -389.54142 0 1783900 -389.54154 -389.54154 8.8108866 16.34018 18.727496 -8.6350166 -389.54154 0 1784000 -389.54155 -389.54155 1.1978346 0.6527272 0.13067452 2.8101021 -389.54155 0 1784100 -389.54155 -389.54155 0.59987463 0.78353174 -0.033283638 1.0493758 -389.54155 0 1784200 -389.54155 -389.54155 -0.6117059 -0.22676426 -2.1162166 0.50786314 -389.54155 0 1784300 -389.54155 -389.54155 0.026775651 0.023903772 0.030626151 0.025797031 -389.54155 0 1784315 -389.54155 -389.54155 5.9273587e-05 0.00038427047 0.00035764719 -0.0005640969 -389.54155 0 Loop time of 0.342199 on 1 procs for 469 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 = -389.541417761 -389.541547007 -389.541547007 Force two-norm initial, final = 0.314243 2.5631e-06 Force max component initial, final = 0.269218 6.69428e-07 Final line search alpha, max atom move = 1 6.69428e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2863 | 0.2863 | 0.2863 | 0.0 | 83.67 Neigh | 0.0093772 | 0.0093772 | 0.0093772 | 0.0 | 2.74 Comm | 0.011921 | 0.011921 | 0.011921 | 0.0 | 3.48 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.12 Other | | 0.03408 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784315 -389.50995 -389.50995 4.7868784 -93.982649 -59.701123 168.04441 -389.50995 0 1784400 -389.5101 -389.5101 0.14024322 2.1214605 -0.43825338 -1.2624775 -389.5101 0 1784500 -389.5101 -389.5101 0.70754437 0.8234719 0.94439823 0.35476299 -389.5101 0 1784600 -389.5101 -389.5101 0.83943116 0.88468431 2.1429047 -0.50929548 -389.5101 0 1784700 -389.5101 -389.5101 0.037728322 0.00051825549 0.13750001 -0.024833298 -389.5101 0 1784800 -389.5101 -389.5101 0.005562673 0.0063856512 0.021313117 -0.011010749 -389.5101 0 1784900 -389.5101 -389.5101 0.024271187 0.024283867 0.029359444 0.019170251 -389.5101 0 1785000 -389.5101 -389.5101 0.00059420271 0.00019189312 0.00050750289 0.0010832121 -389.5101 0 1785047 -389.5101 -389.5101 6.2723009e-06 5.408594e-07 -2.9400079e-05 4.7676122e-05 -389.5101 0 Loop time of 0.509396 on 1 procs for 732 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.509946151 -389.510103442 -389.510103442 Force two-norm initial, final = 0.240363 1.00197e-07 Force max component initial, final = 0.199468 5.65794e-08 Final line search alpha, max atom move = 1 5.65794e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42828 | 0.42828 | 0.42828 | 0.0 | 84.08 Neigh | 0.015001 | 0.015001 | 0.015001 | 0.0 | 2.94 Comm | 0.016031 | 0.016031 | 0.016031 | 0.0 | 3.15 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.13 Other | | 0.04929 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785047 -389.48451 -389.48451 101.04452 131.60889 -42.217821 213.7425 -389.48451 0 1785100 -389.48477 -389.48477 0.066506408 -0.32877929 1.1216654 -0.59336685 -389.48477 0 1785200 -389.48478 -389.48478 0.53593177 0.66200315 0.26191807 0.68387408 -389.48478 0 1785300 -389.48478 -389.48478 0.14467243 0.61609648 -0.28590491 0.10382572 -389.48478 0 1785400 -389.48478 -389.48478 0.050975708 0.2352701 -0.20621758 0.1238746 -389.48478 0 1785500 -389.48478 -389.48478 -0.00075020474 0.0019825356 -0.002182437 -0.0020507128 -389.48478 0 1785600 -389.48478 -389.48478 -1.0999587e-06 7.8181106e-06 -9.098353e-07 -1.0208151e-05 -389.48478 0 1785671 -389.48478 -389.48478 -2.250103e-07 -2.4218453e-06 -2.9846372e-06 4.7314516e-06 -389.48478 0 Loop time of 0.453678 on 1 procs for 624 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484512162 -389.484783097 -389.484783097 Force two-norm initial, final = 0.304043 7.71892e-09 Force max component initial, final = 0.253715 5.61601e-09 Final line search alpha, max atom move = 1 5.61601e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37472 | 0.37472 | 0.37472 | 0.0 | 82.60 Neigh | 0.018084 | 0.018084 | 0.018084 | 0.0 | 3.99 Comm | 0.014782 | 0.014782 | 0.014782 | 0.0 | 3.26 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.12 Other | | 0.04541 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785671 -389.46866 -389.46866 94.116173 95.084304 -14.053875 201.31809 -389.46866 0 1785700 -389.46886 -389.46886 0.35674778 7.37934 -3.6003087 -2.708788 -389.46886 0 1785800 -389.46889 -389.46889 -1.8267651 -3.992784 0.006953905 -1.4944651 -389.46889 0 1785900 -389.46889 -389.46889 0.52009483 0.41738991 0.6070603 0.53583426 -389.46889 0 1786000 -389.46889 -389.46889 0.11309323 0.11635399 0.067214879 0.15571083 -389.46889 0 1786100 -389.46889 -389.46889 -0.012662552 -0.00318072 0.025277053 -0.060083988 -389.46889 0 1786200 -389.46889 -389.46889 -0.010330332 -0.0098134814 -0.010122953 -0.011054561 -389.46889 0 1786300 -389.46889 -389.46889 -0.00048302825 -0.0013045706 -5.3239547e-05 -9.1274598e-05 -389.46889 0 1786400 -389.46889 -389.46889 -2.1982342e-07 -5.4000378e-05 -2.4808077e-05 7.8148984e-05 -389.46889 0 1786500 -389.46889 -389.46889 -3.2614658e-06 -3.3574679e-06 -3.4412264e-06 -2.9857033e-06 -389.46889 0 1786549 -389.46889 -389.46889 -5.4894444e-09 -8.6234724e-09 -6.2224635e-09 -1.6223973e-09 -389.46889 0 Loop time of 0.628319 on 1 procs for 878 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468663966 -389.468894932 -389.468894932 Force two-norm initial, final = 0.266433 1.54652e-11 Force max component initial, final = 0.238999 1.02379e-11 Final line search alpha, max atom move = 1 1.02379e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53162 | 0.53162 | 0.53162 | 0.0 | 84.61 Neigh | 0.012001 | 0.012001 | 0.012001 | 0.0 | 1.91 Comm | 0.020098 | 0.020098 | 0.020098 | 0.0 | 3.20 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.13 Other | | 0.06363 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786549 -389.45308 -389.45308 18.539851 -4.7286549 -26.855624 87.203831 -389.45308 0 1786600 -389.45314 -389.45314 -0.50592732 -1.2356181 0.056764744 -0.33892862 -389.45314 0 1786700 -389.45314 -389.45314 -0.027233914 -0.014344547 0.028765207 -0.096122402 -389.45314 0 1786800 -389.45314 -389.45314 -0.023384619 -0.11719246 0.015796937 0.03124166 -389.45314 0 1786900 -389.45314 -389.45314 -0.011841075 -0.01150062 -0.014345548 -0.0096770573 -389.45314 0 1786924 -389.45314 -389.45314 -0.00087914503 -0.0015747001 -0.0021959777 0.0011332428 -389.45314 0 Loop time of 0.28056 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453075387 -389.45313796 -389.45313796 Force two-norm initial, final = 0.109137 7.62842e-06 Force max component initial, final = 0.103539 2.60765e-06 Final line search alpha, max atom move = 1 2.60765e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23271 | 0.23271 | 0.23271 | 0.0 | 82.94 Neigh | 0.0096231 | 0.0096231 | 0.0096231 | 0.0 | 3.43 Comm | 0.0091791 | 0.0091791 | 0.0091791 | 0.0 | 3.27 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.13 Other | | 0.02861 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786924 -389.43847 -389.43847 -41.514079 -125.3523 -21.095044 21.905104 -389.43847 0 1787000 -389.43849 -389.43849 0.71131511 0.63050958 0.94522008 0.55821567 -389.43849 0 1787100 -389.43849 -389.43849 0.28419728 0.035755363 0.47027063 0.34656586 -389.43849 0 1787200 -389.43849 -389.43849 0.20017272 0.23771659 0.1047917 0.25800988 -389.43849 0 1787300 -389.43849 -389.43849 -0.0031467468 -0.0034253394 -0.0064586178 0.00044371692 -389.43849 0 1787400 -389.43849 -389.43849 0.00026059782 0.00056697037 0.00026861685 -5.3793752e-05 -389.43849 0 1787500 -389.43849 -389.43849 -0.00024232604 -0.00033260922 -0.0002431984 -0.00015117051 -389.43849 0 1787600 -389.43849 -389.43849 7.2137272e-06 7.7585596e-06 6.8972718e-06 6.9853503e-06 -389.43849 0 1787700 -389.43849 -389.43849 1.7576501e-08 7.2766518e-08 3.5674267e-08 -5.5711281e-08 -389.43849 0 1787800 -389.43849 -389.43849 -1.2868858e-08 9.8545538e-09 -1.313203e-08 -3.5329097e-08 -389.43849 0 1787833 -389.43849 -389.43849 -2.3135249e-09 -6.3889564e-09 -6.3389251e-09 5.7873069e-09 -389.43849 0 Loop time of 0.610973 on 1 procs for 909 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 = -389.438474958 -389.438489663 -389.438489663 Force two-norm initial, final = 0.153216 1.29128e-11 Force max component initial, final = 0.148841 7.58689e-12 Final line search alpha, max atom move = 1 7.58689e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52709 | 0.52709 | 0.52709 | 0.0 | 86.27 Neigh | 0.0025842 | 0.0025842 | 0.0025842 | 0.0 | 0.42 Comm | 0.018813 | 0.018813 | 0.018813 | 0.0 | 3.08 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.14 Other | | 0.06147 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 1787833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787833 -389.43429 -389.43429 -22.956218 -145.65585 23.51175 53.275445 -389.43429 0 1787900 -389.43433 -389.43433 -0.49175795 -0.78410232 -0.62265227 -0.068519262 -389.43433 0 1788000 -389.43433 -389.43433 0.046188711 0.37237391 -0.40909764 0.17528986 -389.43433 0 1788100 -389.43433 -389.43433 0.18623394 0.26178731 0.29371333 0.003201188 -389.43433 0 1788200 -389.43433 -389.43433 -0.079344589 -0.073776261 -0.16700746 0.0027499535 -389.43433 0 1788300 -389.43433 -389.43433 -0.0046794112 0.027516647 -0.031776411 -0.0097784704 -389.43433 0 1788373 -389.43433 -389.43433 0.00074029272 -0.004164531 0.00055345674 0.0058319524 -389.43433 0 Loop time of 0.379293 on 1 procs for 540 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 = -389.434291123 -389.434329609 -389.434329609 Force two-norm initial, final = 0.186398 8.87096e-06 Force max component initial, final = 0.172942 6.92358e-06 Final line search alpha, max atom move = 1 6.92358e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32522 | 0.32522 | 0.32522 | 0.0 | 85.74 Neigh | 0.0035892 | 0.0035892 | 0.0035892 | 0.0 | 0.95 Comm | 0.011786 | 0.011786 | 0.011786 | 0.0 | 3.11 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.13 Other | | 0.03811 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 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 : 1788373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788373 -389.43712 -389.43712 84.339679 71.254864 56.01608 125.74809 -389.43712 0 1788400 -389.43725 -389.43725 -5.3376011 -6.8722021 -14.602442 5.4618411 -389.43725 0 1788500 -389.43728 -389.43728 -0.52096076 -1.0850314 -0.92431047 0.44645958 -389.43728 0 1788600 -389.43728 -389.43728 0.12303205 -0.26180059 0.50982006 0.12107667 -389.43728 0 1788700 -389.43728 -389.43728 -0.00030173896 -0.0089793269 -0.0090433253 0.017117435 -389.43728 0 1788716 -389.43728 -389.43728 0.015357852 0.020355454 0.0074209037 0.018297199 -389.43728 0 Loop time of 0.245085 on 1 procs for 343 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 = -389.437122618 -389.437276214 -389.437276214 Force two-norm initial, final = 0.185268 3.40463e-05 Force max component initial, final = 0.149304 2.41717e-05 Final line search alpha, max atom move = 1 2.41717e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19756 | 0.19756 | 0.19756 | 0.0 | 80.61 Neigh | 0.015792 | 0.015792 | 0.015792 | 0.0 | 6.44 Comm | 0.0082531 | 0.0082531 | 0.0082531 | 0.0 | 3.37 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.14 Other | | 0.02308 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788716 -389.44297 -389.44297 144.95233 206.71506 34.145564 193.99637 -389.44297 0 1788800 -389.44338 -389.44338 8.1338174 4.7701158 11.828208 7.8031284 -389.44338 0 1788900 -389.4434 -389.4434 -1.0835013 0.72342853 -0.73694156 -3.2369909 -389.4434 0 1789000 -389.4434 -389.4434 -0.26789882 -0.29696235 -0.20379579 -0.30293833 -389.4434 0 1789100 -389.4434 -389.4434 -0.64126167 -1.0763641 -0.14708896 -0.70033199 -389.4434 0 1789200 -389.4434 -389.4434 -0.054932293 0.0037345458 -0.037769279 -0.13076215 -389.4434 0 1789300 -389.4434 -389.4434 -0.21013518 -0.096255195 -0.14665728 -0.38749307 -389.4434 0 1789400 -389.4434 -389.4434 -0.081978182 0.028257973 -0.087313927 -0.18687859 -389.4434 0 1789500 -389.4434 -389.4434 -0.00063506188 -0.00083780646 0.00010646564 -0.0011738448 -389.4434 0 1789522 -389.4434 -389.4434 -0.00013027812 -0.00040863267 0.00066648429 -0.00064868597 -389.4434 0 Loop time of 0.564533 on 1 procs for 806 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 = -389.442968789 -389.443396995 -389.443396995 Force two-norm initial, final = 0.340694 1.98238e-06 Force max component initial, final = 0.245476 7.91794e-07 Final line search alpha, max atom move = 1 7.91794e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47451 | 0.47451 | 0.47451 | 0.0 | 84.05 Neigh | 0.016353 | 0.016353 | 0.016353 | 0.0 | 2.90 Comm | 0.017994 | 0.017994 | 0.017994 | 0.0 | 3.19 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.13 Other | | 0.05479 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789522 -389.45134 -389.45134 152.32501 205.94341 4.1039531 246.92767 -389.45134 0 1789600 -389.45202 -389.45202 -1.5163377 -2.9037359 -2.2141331 0.56885595 -389.45202 0 1789700 -389.45207 -389.45207 -0.075847784 3.5425456 -4.9930578 1.2229688 -389.45207 0 1789800 -389.45207 -389.45207 0.58985053 0.27334446 0.88299689 0.61321025 -389.45207 0 1789900 -389.45207 -389.45207 -0.42653032 -0.38398738 -0.46703772 -0.42856585 -389.45207 0 1790000 -389.45207 -389.45207 -0.035260919 -0.04194134 -0.073003994 0.0091625776 -389.45207 0 1790100 -389.45207 -389.45207 -0.053262477 -0.074893919 -0.011153956 -0.073739557 -389.45207 0 1790200 -389.45207 -389.45207 -0.028526204 -0.022855359 -0.035612596 -0.027110656 -389.45207 0 1790300 -389.45207 -389.45207 -0.00037841056 0.0016324256 -0.0015957297 -0.0011719276 -389.45207 0 1790324 -389.45207 -389.45207 -0.00025014257 -0.00031297964 -0.00024036996 -0.00019707811 -389.45207 0 Loop time of 0.564304 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451341973 -389.45207201 -389.45207201 Force two-norm initial, final = 0.383629 5.26489e-07 Force max component initial, final = 0.293311 3.71868e-07 Final line search alpha, max atom move = 1 3.71868e-07 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46239 | 0.46239 | 0.46239 | 0.0 | 81.94 Neigh | 0.028967 | 0.028967 | 0.028967 | 0.0 | 5.13 Comm | 0.018567 | 0.018567 | 0.018567 | 0.0 | 3.29 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.13 Other | | 0.05351 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790324 -389.46113 -389.46113 141.61977 129.55594 -1.971255 297.27463 -389.46113 0 1790400 -389.46201 -389.46201 -1.3791271 -1.8285206 -0.48717946 -1.8216812 -389.46201 0 1790500 -389.46212 -389.46212 -0.78811066 -4.1336886 3.7934876 -2.024131 -389.46212 0 1790600 -389.46213 -389.46213 -0.17221754 -0.22267846 -0.1258042 -0.16816997 -389.46213 0 1790700 -389.46213 -389.46213 -0.030474314 -0.016961859 -0.037679674 -0.03678141 -389.46213 0 1790800 -389.46213 -389.46213 -0.023143636 -0.023026801 -0.047686624 0.0012825169 -389.46213 0 1790900 -389.46213 -389.46213 -0.010666764 0.00011998182 -0.025644019 -0.0064762536 -389.46213 0 1791000 -389.46213 -389.46213 -0.092354253 -0.16806208 -0.054803195 -0.054197479 -389.46213 0 1791100 -389.46213 -389.46213 0.003107099 -0.014255961 0.02521129 -0.0016340322 -389.46213 0 1791200 -389.46213 -389.46213 0.0010456787 0.0011743911 0.0011783346 0.00078431052 -389.46213 0 1791261 -389.46213 -389.46213 -3.9755943e-07 -5.3674043e-07 -4.5644385e-07 -1.9949402e-07 -389.46213 0 Loop time of 0.664317 on 1 procs for 937 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 = -389.461132421 -389.462125967 -389.462125967 Force two-norm initial, final = 0.386982 2.82125e-09 Force max component initial, final = 0.353246 6.3801e-10 Final line search alpha, max atom move = 1 6.3801e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54794 | 0.54794 | 0.54794 | 0.0 | 82.48 Neigh | 0.027723 | 0.027723 | 0.027723 | 0.0 | 4.17 Comm | 0.022579 | 0.022579 | 0.022579 | 0.0 | 3.40 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.13 Other | | 0.06509 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791261 -389.4702 -389.4702 189.87297 88.409289 33.99593 447.21368 -389.4702 0 1791300 -389.47135 -389.47135 -64.841979 -61.90636 -49.049074 -83.570501 -389.47135 0 1791400 -389.47157 -389.47157 -0.70196556 -0.67249822 -0.40280613 -1.0305923 -389.47157 0 1791500 -389.47158 -389.47158 0.92753513 -0.38309921 1.5987574 1.5669472 -389.47158 0 1791600 -389.47158 -389.47158 0.8628824 0.63840544 1.6075657 0.34267603 -389.47158 0 1791700 -389.47158 -389.47158 1.6484318 2.4800137 1.692858 0.77242363 -389.47158 0 1791800 -389.47158 -389.47158 0.00028635274 -0.010210064 0.0021979711 0.0088711508 -389.47158 0 1791900 -389.47158 -389.47158 0.0008990449 0.01024798 -0.026521197 0.018970352 -389.47158 0 1792000 -389.47158 -389.47158 -9.9309762e-06 0.00016844633 0.00015747884 -0.00035571809 -389.47158 0 1792015 -389.47158 -389.47158 -3.7398642e-07 -5.5449291e-05 4.3066995e-05 1.1260337e-05 -389.47158 0 Loop time of 0.537722 on 1 procs for 754 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 = -389.470197155 -389.471584721 -389.471584721 Force two-norm initial, final = 0.545884 8.83131e-08 Force max component initial, final = 0.531602 6.59396e-08 Final line search alpha, max atom move = 1 6.59396e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43905 | 0.43905 | 0.43905 | 0.0 | 81.65 Neigh | 0.02754 | 0.02754 | 0.02754 | 0.0 | 5.12 Comm | 0.018105 | 0.018105 | 0.018105 | 0.0 | 3.37 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.13 Other | | 0.05218 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792015 -389.4731 -389.4731 -3.7854819 -33.996638 28.006007 -5.3658147 -389.4731 0 1792100 -389.4731 -389.4731 0.039102825 0.12134893 -0.033334925 0.029294471 -389.4731 0 1792200 -389.4731 -389.4731 0.013016914 0.016130343 0.016367156 0.0065532409 -389.4731 0 1792225 -389.4731 -389.4731 -0.017541958 -0.0076682547 -0.024565815 -0.020391803 -389.4731 0 Loop time of 0.13811 on 1 procs for 210 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473097339 -389.473099509 -389.473099509 Force two-norm initial, final = 0.0528157 3.98343e-05 Force max component initial, final = 0.0404269 2.92109e-05 Final line search alpha, max atom move = 1 2.92109e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11969 | 0.11969 | 0.11969 | 0.0 | 86.66 Neigh | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.45 Comm | 0.0042055 | 0.0042055 | 0.0042055 | 0.0 | 3.05 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.12 Other | | 0.01339 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 1792225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792225 -389.45878 -389.45878 -155.46626 -119.79813 17.75456 -364.35521 -389.45878 0 1792300 -389.45961 -389.45961 15.389705 14.091918 21.511723 10.565474 -389.45961 0 1792400 -389.45963 -389.45963 -0.22305586 -0.32494802 0.195916 -0.54013558 -389.45963 0 1792500 -389.45963 -389.45963 0.30693579 0.29977457 0.53775181 0.083280973 -389.45963 0 1792600 -389.45963 -389.45963 0.5831811 0.77873096 0.40029589 0.57051644 -389.45963 0 1792700 -389.45963 -389.45963 -0.0034824947 0.040228153 0.003674156 -0.054349793 -389.45963 0 1792800 -389.45963 -389.45963 0.00019307074 0.00035078258 0.00021766581 1.0763831e-05 -389.45963 0 1792809 -389.45963 -389.45963 -0.0001216287 -4.4984281e-05 -8.8146909e-05 -0.00023175491 -389.45963 0 Loop time of 0.447067 on 1 procs for 584 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458775835 -389.45963327 -389.45963327 Force two-norm initial, final = 0.458388 1.22789e-06 Force max component initial, final = 0.433269 3.21938e-07 Final line search alpha, max atom move = 1 3.21938e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36501 | 0.36501 | 0.36501 | 0.0 | 81.64 Neigh | 0.019362 | 0.019362 | 0.019362 | 0.0 | 4.33 Comm | 0.018391 | 0.018391 | 0.018391 | 0.0 | 4.11 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.12 Other | | 0.04367 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792809 -389.43008 -389.43008 -143.20517 -130.68618 15.517768 -314.44709 -389.43008 0 1792900 -389.4306 -389.4306 1.1519316 0.17536882 1.7570471 1.5233789 -389.4306 0 1793000 -389.43063 -389.43063 0.26065732 0.24284915 0.93814109 -0.39901828 -389.43063 0 1793100 -389.43063 -389.43063 0.43812329 0.88627805 0.068236277 0.35985555 -389.43063 0 1793200 -389.43063 -389.43063 -0.29858528 -0.65390955 0.41677572 -0.65862201 -389.43063 0 1793300 -389.43063 -389.43063 -0.0016391885 0.0015531297 -0.004751684 -0.0017190113 -389.43063 0 1793400 -389.43063 -389.43063 -0.0025057968 -0.00022036739 -0.0032281138 -0.0040689092 -389.43063 0 1793500 -389.43063 -389.43063 -0.0067774062 -0.0019351586 -0.0092923148 -0.0091047452 -389.43063 0 1793600 -389.43063 -389.43063 2.902696e-07 3.7329038e-05 1.0252712e-05 -4.6710941e-05 -389.43063 0 1793700 -389.43063 -389.43063 1.6849952e-06 1.812346e-06 1.6386836e-06 1.6039561e-06 -389.43063 0 1793744 -389.43063 -389.43063 -1.8164535e-08 -1.864924e-08 -1.9342672e-08 -1.6501694e-08 -389.43063 0 Loop time of 0.697529 on 1 procs for 935 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430082691 -389.430629152 -389.430629152 Force two-norm initial, final = 0.407169 5.15607e-11 Force max component initial, final = 0.373814 2.29856e-11 Final line search alpha, max atom move = 1 2.29856e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58307 | 0.58307 | 0.58307 | 0.0 | 83.59 Neigh | 0.022112 | 0.022112 | 0.022112 | 0.0 | 3.17 Comm | 0.022188 | 0.022188 | 0.022188 | 0.0 | 3.18 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.13 Other | | 0.0691 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793744 -389.37846 -389.37846 -65.32281 -124.84689 11.04155 -82.163086 -389.37846 0 1793800 -389.37878 -389.37878 -1.2113996 -2.8366855 0.50934334 -1.3068567 -389.37878 0 1793900 -389.37878 -389.37878 0.14217395 -0.097526303 0.24776413 0.27628402 -389.37878 0 1794000 -389.37878 -389.37878 0.026787552 0.038626844 0.019208414 0.022527397 -389.37878 0 1794100 -389.37878 -389.37878 0.00012100607 -0.0081872705 0.0074939884 0.0010563003 -389.37878 0 1794163 -389.37878 -389.37878 -0.0070867752 -0.0079221604 -0.0070209785 -0.0063171867 -389.37878 0 Loop time of 0.29368 on 1 procs for 419 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 = -389.378460323 -389.37878125 -389.37878125 Force two-norm initial, final = 0.191382 1.53477e-05 Force max component initial, final = 0.148385 9.41624e-06 Final line search alpha, max atom move = 1 9.41624e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25158 | 0.25158 | 0.25158 | 0.0 | 85.67 Neigh | 0.0025861 | 0.0025861 | 0.0025861 | 0.0 | 0.88 Comm | 0.009124 | 0.009124 | 0.009124 | 0.0 | 3.11 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.14 Other | | 0.02989 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794163 -389.29949 -389.29949 78.328436 -34.788228 10.970208 258.80333 -389.29949 0 1794200 -389.30142 -389.30142 -3.727247 -7.001067 -0.51277933 -3.6678948 -389.30142 0 1794300 -389.30145 -389.30145 -3.6816646 -5.753382 -0.47929318 -4.8123186 -389.30145 0 1794400 -389.30145 -389.30145 -2.127443 -1.4810967 -4.6730572 -0.22817505 -389.30145 0 1794500 -389.30145 -389.30145 -1.0631444 -0.9246724 -1.9691067 -0.29565422 -389.30145 0 1794600 -389.30146 -389.30146 -0.10753657 0.083587704 -0.090362744 -0.31583466 -389.30146 0 1794700 -389.30146 -389.30146 -0.00025496959 -0.0032409304 0.00075370959 0.001722312 -389.30146 0 1794800 -389.30146 -389.30146 4.2270252e-05 3.6579661e-05 8.8442465e-05 1.7886308e-06 -389.30146 0 1794900 -389.30146 -389.30146 -4.2067164e-06 -4.2322112e-06 -4.2280222e-06 -4.1599159e-06 -389.30146 0 1795000 -389.30146 -389.30146 -4.4295963e-10 4.7676572e-10 -1.0394731e-09 -7.6617152e-10 -389.30146 0 1795049 -389.30146 -389.30146 -3.2734716e-09 2.8422454e-10 -2.8681079e-10 -9.8178285e-09 -389.30146 0 Loop time of 0.604213 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2994897 -389.30145605 -389.30145605 Force two-norm initial, final = 0.353263 1.25412e-11 Force max component initial, final = 0.307572 1.16666e-11 Final line search alpha, max atom move = 1 1.16666e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51647 | 0.51647 | 0.51647 | 0.0 | 85.48 Neigh | 0.0074742 | 0.0074742 | 0.0074742 | 0.0 | 1.24 Comm | 0.018697 | 0.018697 | 0.018697 | 0.0 | 3.09 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.13 Other | | 0.06062 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795049 -389.19852 -389.19852 187.0329 44.135293 18.699075 498.26434 -389.19852 0 1795100 -389.20265 -389.20265 33.120544 35.885238 26.163784 37.312609 -389.20265 0 1795200 -389.2027 -389.2027 1.4240125 1.4973907 1.4615186 1.3131283 -389.2027 0 1795300 -389.2027 -389.2027 -0.025430308 0.010759939 -0.026153877 -0.060896987 -389.2027 0 1795400 -389.2027 -389.2027 0.015825699 0.018754579 0.01545125 0.013271268 -389.2027 0 1795500 -389.2027 -389.2027 -4.2590985e-05 3.44763e-06 -3.1427734e-05 -9.9792851e-05 -389.2027 0 1795600 -389.2027 -389.2027 -5.0742005e-07 -1.4928981e-06 1.9797942e-06 -2.0091563e-06 -389.2027 0 1795700 -389.2027 -389.2027 -3.0650756e-08 -1.5166884e-07 3.9949046e-07 -3.3977388e-07 -389.2027 0 1795800 -389.2027 -389.2027 -3.3439609e-08 -2.3386566e-08 -4.1666339e-08 -3.5265923e-08 -389.2027 0 1795843 -389.2027 -389.2027 7.0012178e-09 5.0690284e-09 4.7444002e-09 1.1190225e-08 -389.2027 0 Loop time of 0.553003 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198521407 -389.202704857 -389.202704857 Force two-norm initial, final = 0.641859 2.03923e-11 Force max component initial, final = 0.592221 1.32989e-11 Final line search alpha, max atom move = 1 1.32989e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45487 | 0.45487 | 0.45487 | 0.0 | 82.25 Neigh | 0.026861 | 0.026861 | 0.026861 | 0.0 | 4.86 Comm | 0.018063 | 0.018063 | 0.018063 | 0.0 | 3.27 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.12 Other | | 0.05238 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795843 -389.08521 -389.08521 323.25562 192.12197 75.77891 701.86598 -389.08521 0 1795900 -389.09189 -389.09189 12.109933 -55.137073 31.827495 59.639375 -389.09189 0 1796000 -389.09197 -389.09197 0.58527042 1.5707868 -0.69342726 0.87845169 -389.09197 0 1796100 -389.09198 -389.09198 1.8669713 2.9689637 1.4374822 1.194468 -389.09198 0 1796200 -389.09198 -389.09198 -0.68453413 -4.5698876 -3.2933452 5.8096304 -389.09198 0 1796300 -389.09198 -389.09198 -0.1741759 -0.30433594 -0.098133064 -0.1200587 -389.09198 0 1796400 -389.09198 -389.09198 -0.091393661 -0.059805334 -0.18648261 -0.027893038 -389.09198 0 1796500 -389.09198 -389.09198 -0.033128528 -0.14731998 0.030193602 0.017740798 -389.09198 0 1796600 -389.09198 -389.09198 0.00032727914 0.0011903518 -0.00086469267 0.00065617834 -389.09198 0 1796634 -389.09198 -389.09198 0.0010938714 0.0015669535 0.0040977932 -0.0023831323 -389.09198 0 Loop time of 0.576322 on 1 procs for 791 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 = -389.085209491 -389.091980901 -389.091980901 Force two-norm initial, final = 0.920767 6.03911e-06 Force max component initial, final = 0.834421 4.87347e-06 Final line search alpha, max atom move = 1 4.87347e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46967 | 0.46967 | 0.46967 | 0.0 | 81.49 Neigh | 0.031256 | 0.031256 | 0.031256 | 0.0 | 5.42 Comm | 0.019779 | 0.019779 | 0.019779 | 0.0 | 3.43 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.12 Other | | 0.05474 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796634 -388.97103 -388.97103 465.69671 372.67682 159.25208 865.16121 -388.97103 0 1796700 -388.98051 -388.98051 1.0396735 4.6872253 -1.3241047 -0.24410007 -388.98051 0 1796800 -388.98062 -388.98062 3.567888 2.8839991 1.8721098 5.9475551 -388.98062 0 1796900 -388.98062 -388.98062 0.3750361 -0.13328416 -0.12195112 1.3803436 -388.98062 0 1797000 -388.98062 -388.98062 2.4700009 3.8170089 2.348834 1.2441597 -388.98062 0 1797100 -388.98062 -388.98062 0.13822779 0.070347074 0.029909375 0.31442693 -388.98062 0 1797200 -388.98062 -388.98062 0.45077424 0.22461104 0.36931215 0.75839951 -388.98062 0 1797300 -388.98062 -388.98062 0.02803963 0.060023626 -0.015072624 0.039167889 -388.98062 0 1797400 -388.98062 -388.98062 0.00027870901 -0.00036055435 0.0014829224 -0.00028624103 -388.98062 0 1797500 -388.98062 -388.98062 2.9524474e-05 -8.5724638e-05 2.705984e-05 0.00014723822 -388.98062 0 1797600 -388.98062 -388.98062 7.6952116e-07 1.1106054e-06 -1.9536346e-07 1.3933215e-06 -388.98062 0 1797700 -388.98062 -388.98062 1.1079006e-08 -1.3290692e-08 3.2260858e-08 1.4266851e-08 -388.98062 0 1797747 -388.98062 -388.98062 5.6028243e-08 6.4171642e-08 4.8595542e-08 5.5317546e-08 -388.98062 0 Loop time of 0.783029 on 1 procs for 1113 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.971033216 -388.980621411 -388.980621411 Force two-norm initial, final = 1.18803 1.16367e-10 Force max component initial, final = 1.029 7.6369e-11 Final line search alpha, max atom move = 1 7.6369e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6509 | 0.6509 | 0.6509 | 0.0 | 83.13 Neigh | 0.028425 | 0.028425 | 0.028425 | 0.0 | 3.63 Comm | 0.025438 | 0.025438 | 0.025438 | 0.0 | 3.25 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.13 Other | | 0.07709 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797747 -388.86492 -388.86492 374.31898 214.22561 73.169161 835.56217 -388.86492 0 1797800 -388.87356 -388.87356 -52.139354 -72.235396 -35.123191 -49.059476 -388.87356 0 1797900 -388.87374 -388.87374 0.64921122 -0.2854789 -0.084253195 2.3173657 -388.87374 0 1798000 -388.87374 -388.87374 -0.32374097 -0.34750894 -0.32958109 -0.29413287 -388.87374 0 1798100 -388.87374 -388.87374 0.048713484 0.13876548 -0.02490805 0.032283024 -388.87374 0 1798200 -388.87374 -388.87374 -0.00026781071 -0.0059238615 -0.0016746947 0.006795124 -388.87374 0 1798300 -388.87374 -388.87374 -0.019704723 -0.022405935 -0.02703808 -0.0096701534 -388.87374 0 1798400 -388.87374 -388.87374 -0.00027009981 -0.00065534545 0.00080340963 -0.00095836359 -388.87374 0 1798500 -388.87374 -388.87374 -0.00022705455 -0.00061662807 5.4628152e-05 -0.00011916375 -388.87374 0 1798568 -388.87374 -388.87374 -4.7540303e-08 2.2789464e-06 -2.8013107e-06 3.797433e-07 -388.87374 0 Loop time of 0.587286 on 1 procs for 821 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 = -388.864920837 -388.873741714 -388.873741714 Force two-norm initial, final = 1.08049 6.44749e-09 Force max component initial, final = 0.994459 3.33579e-09 Final line search alpha, max atom move = 1 3.33579e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48379 | 0.48379 | 0.48379 | 0.0 | 82.38 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 4.11 Comm | 0.019201 | 0.019201 | 0.019201 | 0.0 | 3.27 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.13 Other | | 0.05924 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798568 -388.76062 -388.76062 411.46841 276.87135 87.328612 870.20525 -388.76062 0 1798600 -388.77012 -388.77012 -19.988785 -131.16277 39.772434 31.423982 -388.77012 0 1798700 -388.77087 -388.77087 16.510318 18.809218 23.617408 7.1043297 -388.77087 0 1798800 -388.77088 -388.77088 0.6651531 0.98902147 -0.19016612 1.1966039 -388.77088 0 1798900 -388.77088 -388.77088 -0.76341331 -0.6172233 -1.119857 -0.5531596 -388.77088 0 1799000 -388.77088 -388.77088 -0.048200138 -0.41288958 0.27271226 -0.0044230977 -388.77088 0 1799100 -388.77088 -388.77088 0.00081071854 -0.0062759417 0.021146697 -0.0124386 -388.77088 0 1799200 -388.77088 -388.77088 0.0002266206 0.00025817269 0.00021372314 0.00020796597 -388.77088 0 1799270 -388.77088 -388.77088 9.1509474e-05 0.00019901705 -2.0566968e-05 9.6078339e-05 -388.77088 0 Loop time of 0.534143 on 1 procs for 702 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 = -388.760621172 -388.77088387 -388.77088387 Force two-norm initial, final = 1.14051 2.66209e-07 Force max component initial, final = 1.03624 2.37164e-07 Final line search alpha, max atom move = 1 2.37164e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42467 | 0.42467 | 0.42467 | 0.0 | 79.51 Neigh | 0.038996 | 0.038996 | 0.038996 | 0.0 | 7.30 Comm | 0.018286 | 0.018286 | 0.018286 | 0.0 | 3.42 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.12 Other | | 0.05141 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799270 -388.67033 -388.67033 482.60005 404.37725 148.06601 895.35688 -388.67033 0 1799300 -388.68242 -388.68242 -27.781862 -74.868788 -7.156459 -1.3203403 -388.68242 0 1799400 -388.68394 -388.68394 -10.555804 -11.902709 -17.222361 -2.542343 -388.68394 0 1799500 -388.684 -388.684 -4.9560226 -11.764512 4.6274871 -7.7310426 -388.684 0 1799600 -388.684 -388.684 0.042122551 -0.092641989 -0.16587746 0.3848871 -388.684 0 1799700 -388.684 -388.684 -0.064952988 -0.1851966 -0.15365021 0.14398785 -388.684 0 1799800 -388.684 -388.684 -0.02998394 -0.029580156 -0.037328365 -0.0230433 -388.684 0 1799843 -388.684 -388.684 0.0040402077 0.019162762 -0.020748351 0.013706212 -388.684 0 Loop time of 0.414378 on 1 procs for 573 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.670332137 -388.68400412 -388.68400412 Force two-norm initial, final = 1.22849 4.97947e-05 Force max component initial, final = 1.06692 2.47519e-05 Final line search alpha, max atom move = 1 2.47519e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31129 | 0.31129 | 0.31129 | 0.0 | 75.12 Neigh | 0.051651 | 0.051651 | 0.051651 | 0.0 | 12.46 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 3.59 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.11 Other | | 0.036 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 164 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799843 -388.60992 -388.60992 459.31142 436.29743 211.54793 730.08889 -388.60992 0 1799900 -388.62532 -388.62532 65.346073 108.51171 -47.461271 134.98778 -388.62532 0 1800000 -388.62848 -388.62848 -37.474604 -41.785376 -39.733239 -30.905197 -388.62848 0 1800100 -388.629 -388.629 2.5719863 1.2283073 8.5197537 -2.0321021 -388.629 0 1800200 -388.62902 -388.62902 0.020877966 0.42153384 -0.27743081 -0.081469131 -388.62902 0 1800300 -388.62902 -388.62902 -0.12688542 -0.71218265 -0.63671444 0.96824083 -388.62902 0 1800400 -388.62902 -388.62902 -0.048130207 -0.07295469 0.022409596 -0.093845528 -388.62902 0 1800500 -388.62902 -388.62902 -0.11483461 -0.27492532 -0.016574751 -0.053003751 -388.62902 0 1800600 -388.62902 -388.62902 0.02018434 0.014484884 -0.30898844 0.35505658 -388.62902 0 1800700 -388.62902 -388.62902 0.0005851609 0.00012985169 -6.6034813e-05 0.0016916658 -388.62902 0 1800800 -388.62902 -388.62902 0.00020244047 -0.00067932513 -0.00028553538 0.0015721819 -388.62902 0 1800900 -388.62902 -388.62902 8.0275735e-05 8.3358101e-05 8.147807e-05 7.5991035e-05 -388.62902 0 1801000 -388.62902 -388.62902 1.99495e-06 1.8524292e-06 2.6780166e-06 1.4544043e-06 -388.62902 0 1801100 -388.62902 -388.62902 4.8473052e-08 6.8933099e-08 6.8522249e-09 6.9633832e-08 -388.62902 0 1801142 -388.62902 -388.62902 -1.9941347e-08 -2.240456e-08 -2.8637552e-08 -8.7819294e-09 -388.62902 0 Loop time of 0.93754 on 1 procs for 1299 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609921379 -388.62901997 -388.62901997 Force two-norm initial, final = 1.08147 4.50892e-11 Force max component initial, final = 0.870895 3.42472e-11 Final line search alpha, max atom move = 1 3.42472e-11 Iterations, force evaluations = 1299 2597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75936 | 0.75936 | 0.75936 | 0.0 | 81.00 Neigh | 0.054912 | 0.054912 | 0.054912 | 0.0 | 5.86 Comm | 0.031434 | 0.031434 | 0.031434 | 0.0 | 3.35 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.12 Other | | 0.09046 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801142 -388.60003 -388.60003 419.82463 419.03679 271.20415 569.23296 -388.60003 0 1801200 -388.6147 -388.6147 146.70271 183.81761 152.65847 103.63206 -388.6147 0 1801300 -388.61595 -388.61595 35.396591 3.4086798 103.12458 -0.34348769 -388.61595 0 1801400 -388.61608 -388.61608 0.35659669 0.72711682 -0.69193265 1.0346059 -388.61608 0 1801500 -388.61609 -388.61609 -1.5493817 -1.2630479 -1.6715495 -1.7135477 -388.61609 0 1801600 -388.6161 -388.6161 -0.039664118 0.15343847 -0.18683562 -0.085595202 -388.6161 0 1801679 -388.6161 -388.6161 0.011106831 0.00852983 0.010941837 0.013848827 -388.6161 0 Loop time of 0.452506 on 1 procs for 537 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 = -388.600025159 -388.616098659 -388.616098659 Force two-norm initial, final = 0.930905 4.77136e-05 Force max component initial, final = 0.680659 1.65618e-05 Final line search alpha, max atom move = 1 1.65618e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32198 | 0.32198 | 0.32198 | 0.0 | 71.15 Neigh | 0.072874 | 0.072874 | 0.072874 | 0.0 | 16.10 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 3.85 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.11 Other | | 0.03966 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 194 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801679 -388.61823 -388.61823 437.54953 515.30767 73.358864 723.98206 -388.61823 0 1801700 -388.62732 -388.62732 110.09429 32.987254 280.77925 16.516362 -388.62732 0 1801800 -388.63405 -388.63405 19.442584 12.931517 23.163019 22.233217 -388.63405 0 1801900 -388.63483 -388.63483 -13.226929 -9.5956418 -34.453535 4.368389 -388.63483 0 1802000 -388.63487 -388.63487 -1.7096734 -0.40358683 -2.2064643 -2.5189691 -388.63487 0 1802100 -388.63487 -388.63487 -1.1163099 -2.2115006 -3.3961878 2.2587586 -388.63487 0 1802200 -388.63488 -388.63488 0.048516421 0.09654046 0.081019638 -0.032010835 -388.63488 0 1802300 -388.63488 -388.63488 0.0027870598 -0.035558137 0.12747491 -0.083555591 -388.63488 0 1802400 -388.63488 -388.63488 -0.072230233 -0.07899513 -0.068217566 -0.069478005 -388.63488 0 1802500 -388.63488 -388.63488 1.5231901e-05 0.00028068072 2.5580536e-06 -0.00023754307 -388.63488 0 1802600 -388.63488 -388.63488 2.0848069e-05 2.2496958e-05 1.9026876e-05 2.1020371e-05 -388.63488 0 1802641 -388.63488 -388.63488 -1.1261385e-07 -2.1657785e-07 2.9420231e-07 -4.1546602e-07 -388.63488 0 Loop time of 0.706588 on 1 procs for 962 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 = -388.618229034 -388.63487569 -388.63487569 Force two-norm initial, final = 1.08279 6.71133e-10 Force max component initial, final = 0.867189 4.97699e-10 Final line search alpha, max atom move = 1 4.97699e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55493 | 0.55493 | 0.55493 | 0.0 | 78.54 Neigh | 0.0593 | 0.0593 | 0.0593 | 0.0 | 8.39 Comm | 0.024866 | 0.024866 | 0.024866 | 0.0 | 3.52 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.03 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.13 Other | | 0.06635 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 173 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802641 -388.65865 -388.65865 219.5182 252.52915 76.709273 329.31618 -388.65865 0 1802700 -388.66048 -388.66048 -21.270747 -48.711246 11.485234 -26.586228 -388.66048 0 1802800 -388.66065 -388.66065 4.0086646 3.508042 2.7968111 5.7211408 -388.66065 0 1802900 -388.66066 -388.66066 0.055127568 0.95372407 0.59563878 -1.3839801 -388.66066 0 1803000 -388.66066 -388.66066 -0.34255347 -0.26380913 -0.39818999 -0.3656613 -388.66066 0 1803100 -388.66066 -388.66066 -0.0046528549 -0.033167736 0.06746377 -0.048254599 -388.66066 0 1803200 -388.66066 -388.66066 0.011258725 0.22985328 -0.23896933 0.042892222 -388.66066 0 1803300 -388.66066 -388.66066 0.025546035 0.13137616 -0.043993349 -0.010744703 -388.66066 0 1803400 -388.66066 -388.66066 0.00078428281 0.026339207 0.001272416 -0.025258775 -388.66066 0 1803500 -388.66066 -388.66066 6.7054878e-05 0.00021620381 -0.0011537759 0.0011387367 -388.66066 0 1803600 -388.66066 -388.66066 1.9425153e-05 -0.00041096599 0.00014128403 0.00032795742 -388.66066 0 1803700 -388.66066 -388.66066 -2.2675489e-07 3.6537877e-07 5.3177065e-07 -1.5774141e-06 -388.66066 0 1803800 -388.66066 -388.66066 4.6865837e-09 -6.8542836e-09 4.7515716e-09 1.6162463e-08 -388.66066 0 1803900 -388.66066 -388.66066 4.7575337e-10 -1.6421615e-09 3.5796405e-09 -5.1021892e-10 -388.66066 0 1803912 -388.66066 -388.66066 1.5793768e-08 1.8310518e-08 2.0832365e-08 8.238423e-09 -388.66066 0 Loop time of 0.903837 on 1 procs for 1271 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 = -388.65864762 -388.660658085 -388.660658085 Force two-norm initial, final = 0.514363 3.52433e-11 Force max component initial, final = 0.395195 2.50148e-11 Final line search alpha, max atom move = 1 2.50148e-11 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7531 | 0.7531 | 0.7531 | 0.0 | 83.32 Neigh | 0.028967 | 0.028967 | 0.028967 | 0.0 | 3.20 Comm | 0.02986 | 0.02986 | 0.02986 | 0.0 | 3.30 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.13 Other | | 0.09055 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 87 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803912 -388.6773 -388.6773 154.36175 180.80256 54.604565 227.67811 -388.6773 0 1804000 -388.67814 -388.67814 -2.4876563 0.37844289 0.7774548 -8.6188665 -388.67814 0 1804100 -388.67816 -388.67816 2.3809422 2.9711473 1.395803 2.7758762 -388.67816 0 1804200 -388.67816 -388.67816 -0.12974489 -0.13190099 -0.12233681 -0.13499687 -388.67816 0 1804300 -388.67816 -388.67816 -0.0069222233 -0.15305803 0.05764704 0.074644319 -388.67816 0 1804400 -388.67816 -388.67816 0.010442606 0.010290479 0.015942709 0.0050946295 -388.67816 0 1804500 -388.67816 -388.67816 -0.00066368045 0.0020542657 0.00062988913 -0.0046751962 -388.67816 0 1804600 -388.67816 -388.67816 -0.00090562248 -0.0010310194 -0.0010004776 -0.00068537044 -388.67816 0 1804700 -388.67816 -388.67816 1.0091286e-08 -3.8194699e-07 -2.6567296e-07 6.778938e-07 -388.67816 0 1804736 -388.67816 -388.67816 9.5710916e-08 9.1526771e-08 -2.0023371e-08 2.1562935e-07 -388.67816 0 Loop time of 0.601104 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.677296674 -388.678159332 -388.678159332 Force two-norm initial, final = 0.360386 2.98446e-10 Force max component initial, final = 0.273371 2.58928e-10 Final line search alpha, max atom move = 1 2.58928e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48375 | 0.48375 | 0.48375 | 0.0 | 80.48 Neigh | 0.036782 | 0.036782 | 0.036782 | 0.0 | 6.12 Comm | 0.020562 | 0.020562 | 0.020562 | 0.0 | 3.42 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.13 Other | | 0.05906 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804736 -388.68348 -388.68348 48.38388 57.003892 17.179236 70.968512 -388.68348 0 1804800 -388.68356 -388.68356 1.8183799 3.2996168 0.79938242 1.3561405 -388.68356 0 1804900 -388.68356 -388.68356 1.6490876 1.2228853 0.88863153 2.8357459 -388.68356 0 1805000 -388.68356 -388.68356 1.3219276 0.35955615 2.0803136 1.525913 -388.68356 0 1805100 -388.68356 -388.68356 0.39371485 -0.88915967 1.2564905 0.81381373 -388.68356 0 1805200 -388.68356 -388.68356 0.063108035 0.029520225 0.13998535 0.019818525 -388.68356 0 1805300 -388.68356 -388.68356 0.021325235 0.027020342 0.0097595212 0.02719584 -388.68356 0 1805400 -388.68356 -388.68356 0.018856324 0.027903765 0.0034797728 0.025185435 -388.68356 0 1805500 -388.68356 -388.68356 0.00089018535 0.0010273862 0.00076995469 0.00087321515 -388.68356 0 1805600 -388.68356 -388.68356 4.1838712e-09 2.429376e-07 -2.4666968e-07 1.6283701e-08 -388.68356 0 1805700 -388.68356 -388.68356 1.4615558e-08 1.8901358e-08 1.717505e-08 7.7702651e-09 -388.68356 0 1805745 -388.68356 -388.68356 3.295258e-09 -1.1101604e-09 -6.7321695e-10 1.1669151e-08 -388.68356 0 Loop time of 0.69267 on 1 procs for 1009 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 = -388.683482182 -388.683562662 -388.683562662 Force two-norm initial, final = 0.112848 2.08696e-11 Force max component initial, final = 0.0852404 1.40162e-11 Final line search alpha, max atom move = 1 1.40162e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58973 | 0.58973 | 0.58973 | 0.0 | 85.14 Neigh | 0.0062997 | 0.0062997 | 0.0062997 | 0.0 | 0.91 Comm | 0.022331 | 0.022331 | 0.022331 | 0.0 | 3.22 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.13 Other | | 0.0732 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805745 -388.67577 -388.67577 -68.93536 -81.54838 -24.476124 -100.78158 -388.67577 0 1805800 -388.67592 -388.67592 -0.9302582 -1.3574824 -0.57049825 -0.86279393 -388.67592 0 1805900 -388.67593 -388.67593 0.59719537 0.68624113 0.68818127 0.4171637 -388.67593 0 1806000 -388.67593 -388.67593 0.041170215 0.048073991 0.039942246 0.035494407 -388.67593 0 1806100 -388.67593 -388.67593 0.023704544 -0.0064316053 0.022461926 0.055083311 -388.67593 0 1806200 -388.67593 -388.67593 0.00053973764 0.00056247935 0.00056016744 0.00049656612 -388.67593 0 1806300 -388.67593 -388.67593 4.2941858e-07 -3.344706e-06 -2.4326971e-06 7.0656588e-06 -388.67593 0 1806352 -388.67593 -388.67593 1.6451638e-08 -1.6368617e-07 2.9674285e-08 1.833668e-07 -388.67593 0 Loop time of 0.425455 on 1 procs for 607 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 = -388.675767318 -388.675929169 -388.675929169 Force two-norm initial, final = 0.160715 1.14895e-09 Force max component initial, final = 0.121062 2.22321e-10 Final line search alpha, max atom move = 1 2.22321e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35392 | 0.35392 | 0.35392 | 0.0 | 83.19 Neigh | 0.013117 | 0.013117 | 0.013117 | 0.0 | 3.08 Comm | 0.01398 | 0.01398 | 0.01398 | 0.0 | 3.29 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.12 Other | | 0.04379 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806352 -388.65571 -388.65571 -156.11353 -186.09536 -55.998297 -226.24694 -388.65571 0 1806400 -388.65656 -388.65656 11.767411 11.16528 12.250307 11.886647 -388.65656 0 1806500 -388.65664 -388.65664 -1.4565447 -3.3478145 -0.52492893 -0.49689057 -388.65664 0 1806600 -388.65664 -388.65664 0.024438881 -0.016295268 -0.021913387 0.1115253 -388.65664 0 1806700 -388.65664 -388.65664 -0.18811794 -0.17830893 -0.18926203 -0.19678286 -388.65664 0 1806800 -388.65664 -388.65664 -0.0096700463 0.011197102 0.014548368 -0.054755609 -388.65664 0 1806900 -388.65664 -388.65664 -0.0083591805 0.00046883347 -0.013356805 -0.01218957 -388.65664 0 1807000 -388.65664 -388.65664 -0.0087675458 -0.010578283 -0.0077580679 -0.0079662864 -388.65664 0 1807100 -388.65664 -388.65664 -0.00015609915 -0.00063789465 -0.00042884393 0.00059844114 -388.65664 0 1807200 -388.65664 -388.65664 -0.00029648264 -0.001109645 0.0011211077 -0.00090091063 -388.65664 0 1807300 -388.65664 -388.65664 -4.4089513e-08 1.0718808e-06 -1.0490369e-06 -1.5511242e-07 -388.65664 0 1807400 -388.65664 -388.65664 -9.6515892e-07 -8.4041756e-07 -1.1220861e-06 -9.3297313e-07 -388.65664 0 1807483 -388.65664 -388.65664 1.1214425e-08 -3.6591383e-08 6.565105e-08 4.5836083e-09 -388.65664 0 Loop time of 0.770317 on 1 procs for 1131 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655708216 -388.656640666 -388.656640666 Force two-norm initial, final = 0.363204 1.14623e-10 Force max component initial, final = 0.271733 7.88164e-11 Final line search alpha, max atom move = 1 7.88164e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64265 | 0.64265 | 0.64265 | 0.0 | 83.43 Neigh | 0.024738 | 0.024738 | 0.024738 | 0.0 | 3.21 Comm | 0.025328 | 0.025328 | 0.025328 | 0.0 | 3.29 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.13 Other | | 0.07642 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807483 -388.62803 -388.62803 -204.42056 -239.09714 -74.12795 -300.0366 -388.62803 0 1807500 -388.62941 -388.62941 -7.3988696 -6.8536414 -10.997648 -4.3453196 -388.62941 0 1807600 -388.63011 -388.63011 8.8104835 12.417775 1.6871923 12.326483 -388.63011 0 1807700 -388.63016 -388.63016 0.59344771 0.32868007 0.90683465 0.5448284 -388.63016 0 1807800 -388.63016 -388.63016 0.66283331 0.76538198 0.59462797 0.62848998 -388.63016 0 1807900 -388.63016 -388.63016 -0.0020677925 -0.0059876251 -0.00103981 0.00082405751 -388.63016 0 1808000 -388.63016 -388.63016 0.00015230281 0.00078802113 -0.00056666769 0.00023555499 -388.63016 0 1808100 -388.63016 -388.63016 -1.528925e-05 0.00013196285 -0.00021492399 3.7093384e-05 -388.63016 0 1808200 -388.63016 -388.63016 -4.2991037e-06 -1.0565194e-05 1.0311939e-05 -1.2644056e-05 -388.63016 0 1808227 -388.63016 -388.63016 2.7328314e-05 2.6639718e-05 2.9342938e-05 2.6002285e-05 -388.63016 0 Loop time of 0.56736 on 1 procs for 744 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 = -388.628031454 -388.630159923 -388.630159923 Force two-norm initial, final = 0.47597 5.70666e-08 Force max component initial, final = 0.360222 3.52029e-08 Final line search alpha, max atom move = 1 3.52029e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45555 | 0.45555 | 0.45555 | 0.0 | 80.29 Neigh | 0.035119 | 0.035119 | 0.035119 | 0.0 | 6.19 Comm | 0.019265 | 0.019265 | 0.019265 | 0.0 | 3.40 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.13 Other | | 0.05653 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808227 -388.6041 -388.6041 -358.1374 -518.34258 -81.576835 -474.49277 -388.6041 0 1808300 -388.60993 -388.60993 -10.952396 -16.094709 -5.3516401 -11.41084 -388.60993 0 1808400 -388.61029 -388.61029 -0.21489567 -4.2304533 2.5205756 1.0651908 -388.61029 0 1808500 -388.61029 -388.61029 0.050317569 -1.0512388 0.29556826 0.90662323 -388.61029 0 1808600 -388.6103 -388.6103 0.027830355 0.037638768 0.038734203 0.0071180935 -388.6103 0 1808700 -388.6103 -388.6103 -0.012272078 -0.013810191 -0.011623514 -0.011382529 -388.6103 0 1808800 -388.6103 -388.6103 -0.0050627234 -0.006427176 -0.0043581779 -0.0044028162 -388.6103 0 1808900 -388.6103 -388.6103 -2.0528458e-05 -4.5962024e-05 -3.3687545e-08 -1.5589662e-05 -388.6103 0 1809000 -388.6103 -388.6103 -1.7021633e-07 -2.2573836e-07 -1.2645038e-07 -1.5846026e-07 -388.6103 0 1809100 -388.6103 -388.6103 5.1644151e-09 1.7849685e-08 4.3563317e-10 -2.7920726e-09 -388.6103 0 Loop time of 0.640495 on 1 procs for 873 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604102997 -388.610295091 -388.610295091 Force two-norm initial, final = 0.858938 2.85193e-11 Force max component initial, final = 0.62192 2.14051e-11 Final line search alpha, max atom move = 1 2.14051e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51974 | 0.51974 | 0.51974 | 0.0 | 81.15 Neigh | 0.034195 | 0.034195 | 0.034195 | 0.0 | 5.34 Comm | 0.022128 | 0.022128 | 0.022128 | 0.0 | 3.45 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.12 Other | | 0.0635 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809100 -388.59619 -388.59619 -316.9949 -390.69374 -77.763102 -482.52785 -388.59619 0 1809200 -388.63649 -388.63649 43.822219 26.677431 63.271659 41.517566 -388.63649 0 1809300 -388.63891 -388.63891 -18.64075 6.5689875 -13.246652 -49.244586 -388.63891 0 1809400 -388.63905 -388.63905 -0.29387862 -0.08621717 -0.84815872 0.052740025 -388.63905 0 1809500 -388.63905 -388.63905 -3.5743442 2.9651595 -8.3677575 -5.3204347 -388.63905 0 1809600 -388.63906 -388.63906 0.87978012 0.60883406 1.354143 0.67636331 -388.63906 0 1809700 -388.63906 -388.63906 0.93246558 1.4169874 0.96070264 0.41970672 -388.63906 0 1809800 -388.63906 -388.63906 0.25378739 0.076656198 0.32076744 0.36393852 -388.63906 0 1809900 -388.63906 -388.63906 -0.19473859 -0.22572307 0.30406716 -0.66255984 -388.63906 0 1810000 -388.63906 -388.63906 0.006004141 -0.0037559482 0.0095946144 0.012173757 -388.63906 0 1810100 -388.63906 -388.63906 0.088362665 0.054316226 0.10627413 0.10449764 -388.63906 0 1810189 -388.63906 -388.63906 0.0017360983 0.0022297898 0.0026016653 0.00037683986 -388.63906 0 Loop time of 0.79491 on 1 procs for 1089 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 = -388.596185529 -388.639056587 -388.639056587 Force two-norm initial, final = 0.763175 1.0248e-05 Force max component initial, final = 0.578314 3.10733e-06 Final line search alpha, max atom move = 1 3.10733e-06 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62573 | 0.62573 | 0.62573 | 0.0 | 78.72 Neigh | 0.065018 | 0.065018 | 0.065018 | 0.0 | 8.18 Comm | 0.027466 | 0.027466 | 0.027466 | 0.0 | 3.46 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.12 Other | | 0.07553 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 189 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810189 -388.68695 -388.68695 -488.0455 -411.25317 -235.63222 -817.25112 -388.68695 0 1810200 -388.69624 -388.69624 355.04923 352.94535 -138.37453 850.57688 -388.69624 0 1810300 -388.70174 -388.70174 -2.8848495 -2.3141207 -3.0406315 -3.2997962 -388.70174 0 1810400 -388.70179 -388.70179 -2.2617714 -2.1755289 -1.8197444 -2.790041 -388.70179 0 1810500 -388.7018 -388.7018 0.49217725 0.75699695 0.63255589 0.086978914 -388.7018 0 1810600 -388.7018 -388.7018 -0.0047568098 -0.061525098 -0.023976335 0.071231005 -388.7018 0 1810670 -388.7018 -388.7018 0.0077475568 0.0066745967 0.0086237257 0.0079443481 -388.7018 0 Loop time of 0.350121 on 1 procs for 481 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 = -388.686954617 -388.701798438 -388.701798438 Force two-norm initial, final = 1.15601 2.47383e-05 Force max component initial, final = 0.976126 1.02871e-05 Final line search alpha, max atom move = 1 1.02871e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27807 | 0.27807 | 0.27807 | 0.0 | 79.42 Neigh | 0.026161 | 0.026161 | 0.026161 | 0.0 | 7.47 Comm | 0.012098 | 0.012098 | 0.012098 | 0.0 | 3.46 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.03 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.13 Other | | 0.03325 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810670 -388.77859 -388.77859 -395.53821 -348.96523 -176.82655 -660.82285 -388.77859 0 1810700 -388.78889 -388.78889 16.666519 35.629168 16.211963 -1.8415751 -388.78889 0 1810800 -388.79064 -388.79064 -19.389551 -4.0825022 -24.369907 -29.716244 -388.79064 0 1810900 -388.79067 -388.79067 -3.3008598 -1.1295114 -2.1256164 -6.6474515 -388.79067 0 1811000 -388.79068 -388.79068 -2.6000412 -3.8917659 0.25923513 -4.1675928 -388.79068 0 1811100 -388.79068 -388.79068 -0.060481286 -0.59995899 1.1891356 -0.7706205 -388.79068 0 1811200 -388.79069 -388.79069 0.0039372128 -0.0245716 0.01054559 0.025837649 -388.79069 0 1811300 -388.79069 -388.79069 -0.0058663855 -0.003064132 -0.0089798064 -0.005555218 -388.79069 0 1811400 -388.79069 -388.79069 0.005804808 0.0054194771 0.0066739304 0.0053210166 -388.79069 0 1811500 -388.79069 -388.79069 1.6816024e-06 -5.7340734e-06 7.1885118e-06 3.5903686e-06 -388.79069 0 1811600 -388.79069 -388.79069 7.2517552e-08 -4.5989501e-07 5.1744133e-07 1.6000633e-07 -388.79069 0 1811642 -388.79069 -388.79069 1.5729663e-07 1.7996779e-07 1.4573698e-07 1.4618513e-07 -388.79069 0 Loop time of 0.731589 on 1 procs for 972 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 = -388.778593207 -388.790685297 -388.790685297 Force two-norm initial, final = 0.952116 3.61219e-10 Force max component initial, final = 0.788293 2.14473e-10 Final line search alpha, max atom move = 1 2.14473e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57272 | 0.57272 | 0.57272 | 0.0 | 78.28 Neigh | 0.063855 | 0.063855 | 0.063855 | 0.0 | 8.73 Comm | 0.02545 | 0.02545 | 0.02545 | 0.0 | 3.48 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.12 Other | | 0.06848 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 Neighbor list builds = 178 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811642 -388.88524 -388.88524 -276.12243 -189.36453 -99.691394 -539.31137 -388.88524 0 1811700 -388.89491 -388.89491 -6.2729836 -39.963948 89.071545 -67.926547 -388.89491 0 1811800 -388.89579 -388.89579 -5.7486827 -5.8225135 0.42326783 -11.846803 -388.89579 0 1811900 -388.89585 -388.89585 -0.14574405 -1.1754218 0.16795488 0.57023483 -388.89585 0 1812000 -388.89585 -388.89585 -0.010021744 0.010793825 -0.023854257 -0.017004799 -388.89585 0 1812100 -388.89586 -388.89586 0.021026639 -0.020463991 0.02316091 0.060382998 -388.89586 0 1812200 -388.89586 -388.89586 0.020218188 0.026792164 0.015892962 0.017969439 -388.89586 0 1812300 -388.89586 -388.89586 0.0033364393 0.0041987918 -0.0022002055 0.0080107316 -388.89586 0 1812400 -388.89586 -388.89586 -1.0597284e-05 -3.4403408e-06 -9.0494743e-06 -1.9302037e-05 -388.89586 0 1812500 -388.89586 -388.89586 9.6413656e-09 -2.9856685e-07 3.08851e-08 2.9660585e-07 -388.89586 0 1812598 -388.89586 -388.89586 2.686874e-08 8.2063693e-09 3.7188413e-08 3.5211436e-08 -388.89586 0 Loop time of 0.69194 on 1 procs for 956 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 = -388.885236554 -388.89585507 -388.89585507 Force two-norm initial, final = 0.736935 6.42558e-11 Force max component initial, final = 0.642714 4.42708e-11 Final line search alpha, max atom move = 1 4.42708e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54562 | 0.54562 | 0.54562 | 0.0 | 78.85 Neigh | 0.056332 | 0.056332 | 0.056332 | 0.0 | 8.14 Comm | 0.024013 | 0.024013 | 0.024013 | 0.0 | 3.47 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.13 Other | | 0.06491 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 157 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812598 -389.0052 -389.0052 -347.81237 -157.43498 -71.197956 -814.80418 -389.0052 0 1812600 -389.00575 -389.00575 -86.723212 -134.15075 -147.12497 21.106088 -389.00575 0 1812700 -389.01798 -389.01798 -2.7583223 -5.8923947 -28.445117 26.062545 -389.01798 0 1812800 -389.01802 -389.01802 -5.1606322 1.1746729 -15.039009 -1.6175607 -389.01802 0 1812900 -389.01803 -389.01803 -2.2018951 -1.5126599 -4.6847778 -0.40824772 -389.01803 0 1813000 -389.01803 -389.01803 -2.7329885 -0.97457455 -4.6653616 -2.5590294 -389.01803 0 1813100 -389.01803 -389.01803 -0.95465545 -0.74719872 0.090111014 -2.2068786 -389.01803 0 1813200 -389.01804 -389.01804 -0.81354695 -0.47000062 -2.0138384 0.043198219 -389.01804 0 1813300 -389.01804 -389.01804 -0.30569802 -0.39889193 -0.43015294 -0.088049188 -389.01804 0 1813400 -389.01804 -389.01804 -0.020516536 -0.021871841 0.065231366 -0.10490913 -389.01804 0 1813500 -389.01804 -389.01804 -0.00046412567 -0.00065399174 -0.00059741693 -0.00014096833 -389.01804 0 1813542 -389.01804 -389.01804 -4.4480013e-06 -5.7742417e-06 6.1901899e-06 -1.3759952e-05 -389.01804 0 Loop time of 0.701168 on 1 procs for 944 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 = -389.005203095 -389.018035858 -389.018035858 Force two-norm initial, final = 1.03247 1.64934e-07 Force max component initial, final = 0.970127 4.41212e-08 Final line search alpha, max atom move = 1 4.41212e-08 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57073 | 0.57073 | 0.57073 | 0.0 | 81.40 Neigh | 0.035758 | 0.035758 | 0.035758 | 0.0 | 5.10 Comm | 0.023425 | 0.023425 | 0.023425 | 0.0 | 3.34 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.12 Other | | 0.07023 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813542 -389.14373 -389.14373 -418.07014 -283.57261 -155.46886 -815.16894 -389.14373 0 1813600 -389.15457 -389.15457 -12.474816 -11.366916 -11.284919 -14.772614 -389.15457 0 1813700 -389.15496 -389.15496 -3.1739369 5.0517378 -6.2196794 -8.3538689 -389.15496 0 1813800 -389.15499 -389.15499 -0.93086574 -2.6562626 1.7723046 -1.9086392 -389.15499 0 1813900 -389.15499 -389.15499 -4.4698742 -4.2308479 -5.1425968 -4.036178 -389.15499 0 1814000 -389.15499 -389.15499 0.014403871 0.028040049 0.067018873 -0.051847308 -389.15499 0 1814100 -389.15499 -389.15499 0.0032592647 0.0030472168 0.003891653 0.0028389243 -389.15499 0 1814109 -389.15499 -389.15499 0.011537191 0.0089761753 0.011356932 0.014278466 -389.15499 0 Loop time of 0.416116 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 = -389.143731879 -389.154994874 -389.154994874 Force two-norm initial, final = 1.09107 2.45272e-05 Force max component initial, final = 0.96964 1.69854e-05 Final line search alpha, max atom move = 1 1.69854e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3215 | 0.3215 | 0.3215 | 0.0 | 77.26 Neigh | 0.041165 | 0.041165 | 0.041165 | 0.0 | 9.89 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 3.59 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.11 Other | | 0.03796 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814109 -389.2852 -389.2852 -272.58495 -87.650853 -68.266146 -661.83784 -389.2852 0 1814200 -389.29284 -389.29284 17.93325 20.335953 54.525567 -21.061769 -389.29284 0 1814300 -389.29294 -389.29294 1.1808212 1.9113697 -1.0492705 2.6803643 -389.29294 0 1814400 -389.29294 -389.29294 0.0079463236 -0.43856102 -0.17844779 0.64084778 -389.29294 0 1814500 -389.29294 -389.29294 0.20413258 -0.36572623 1.3855192 -0.40739519 -389.29294 0 1814600 -389.29294 -389.29294 0.34680113 0.19980563 0.45324408 0.38735369 -389.29294 0 1814700 -389.29294 -389.29294 0.057690784 -0.0026788633 0.083968403 0.091782812 -389.29294 0 1814800 -389.29294 -389.29294 0.0022559814 0.0037883285 -0.0019308528 0.0049104685 -389.29294 0 1814900 -389.29294 -389.29294 -0.00013121722 -0.00036992691 0.00011451708 -0.00013824183 -389.29294 0 1815000 -389.29294 -389.29294 -6.660166e-07 -2.1151423e-06 -1.7373511e-06 1.8544437e-06 -389.29294 0 1815100 -389.29294 -389.29294 5.2735088e-09 1.1332235e-07 -2.2445468e-07 1.2695286e-07 -389.29294 0 1815168 -389.29294 -389.29294 -3.4093127e-09 -9.6661222e-09 -6.3986955e-09 5.8368795e-09 -389.29294 0 Loop time of 0.710018 on 1 procs for 1059 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285197985 -389.292939481 -389.292939481 Force two-norm initial, final = 0.848031 2.06024e-11 Force max component initial, final = 0.786636 1.14805e-11 Final line search alpha, max atom move = 1 1.14805e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58453 | 0.58453 | 0.58453 | 0.0 | 82.33 Neigh | 0.032728 | 0.032728 | 0.032728 | 0.0 | 4.61 Comm | 0.023416 | 0.023416 | 0.023416 | 0.0 | 3.30 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.12 Other | | 0.06831 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815168 -389.41382 -389.41382 -157.55347 59.38929 -10.109554 -521.94016 -389.41382 0 1815200 -389.41875 -389.41875 -14.012171 -17.316502 -16.440727 -8.2792832 -389.41875 0 1815300 -389.41912 -389.41912 9.273159 6.0489865 12.697849 9.0726412 -389.41912 0 1815400 -389.41915 -389.41915 0.40408955 -0.13863262 0.69750748 0.65339378 -389.41915 0 1815500 -389.41915 -389.41915 0.15939487 0.3221781 0.17382295 -0.017816435 -389.41915 0 1815600 -389.41915 -389.41915 -0.76290405 -1.4039805 -0.31951509 -0.56521657 -389.41915 0 1815700 -389.41915 -389.41915 -0.17067139 -0.28959895 -0.16282763 -0.059587586 -389.41915 0 1815800 -389.41915 -389.41915 -0.12252444 -0.16545107 -0.18836222 -0.013760025 -389.41915 0 1815900 -389.41915 -389.41915 1.865903e-05 -0.00051445563 0.00042110218 0.00014933055 -389.41915 0 1815944 -389.41915 -389.41915 -0.003929411 -0.0045599615 -0.0036131942 -0.0036150772 -389.41915 0 Loop time of 0.539093 on 1 procs for 776 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 = -389.413816993 -389.419146742 -389.419146742 Force two-norm initial, final = 0.669782 8.22356e-06 Force max component initial, final = 0.620053 5.41361e-06 Final line search alpha, max atom move = 1 5.41361e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44342 | 0.44342 | 0.44342 | 0.0 | 82.25 Neigh | 0.024405 | 0.024405 | 0.024405 | 0.0 | 4.53 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 3.26 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.12 Other | | 0.05289 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815944 -389.52015 -389.52015 -111.29641 96.415469 7.757104 -438.06179 -389.52015 0 1816000 -389.52331 -389.52331 -51.024604 -31.386915 -40.935833 -80.751063 -389.52331 0 1816100 -389.52339 -389.52339 -0.59350096 -0.99819312 -0.20702651 -0.57528326 -389.52339 0 1816200 -389.52339 -389.52339 0.75905149 1.3911255 0.76489723 0.12113172 -389.52339 0 1816300 -389.52339 -389.52339 0.58489095 0.96493042 0.28310136 0.50664108 -389.52339 0 1816400 -389.52339 -389.52339 0.0018630933 0.0037663153 -0.0054639454 0.0072869101 -389.52339 0 1816500 -389.52339 -389.52339 6.3888152e-06 2.0772273e-05 3.7280602e-05 -3.888643e-05 -389.52339 0 1816600 -389.52339 -389.52339 -9.8353409e-07 -2.2951115e-06 -1.1525608e-06 4.9707003e-07 -389.52339 0 1816700 -389.52339 -389.52339 3.3219089e-08 -1.2560256e-06 2.4326453e-07 1.1124183e-06 -389.52339 0 1816800 -389.52339 -389.52339 3.7637483e-09 3.0146118e-08 -6.8198688e-08 4.9343814e-08 -389.52339 0 1816832 -389.52339 -389.52339 -1.120373e-08 -3.64585e-08 -3.1433477e-09 5.9906573e-09 -389.52339 0 Loop time of 0.627244 on 1 procs for 888 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 = -389.520152434 -389.523393355 -389.523393355 Force two-norm initial, final = 0.567204 4.4881e-11 Force max component initial, final = 0.520245 4.32764e-11 Final line search alpha, max atom move = 1 4.32764e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51822 | 0.51822 | 0.51822 | 0.0 | 82.62 Neigh | 0.025686 | 0.025686 | 0.025686 | 0.0 | 4.10 Comm | 0.020265 | 0.020265 | 0.020265 | 0.0 | 3.23 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.12 Other | | 0.06215 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 73 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816832 -389.59582 -389.59582 -113.73754 43.193234 29.741048 -414.14691 -389.59582 0 1816900 -389.59777 -389.59777 -7.2475637 13.865079 -1.8723472 -33.735423 -389.59777 0 1817000 -389.59781 -389.59781 0.2661301 0.71876912 -0.053379903 0.13300109 -389.59781 0 1817100 -389.59782 -389.59782 0.80166317 1.4933227 0.73703365 0.17463312 -389.59782 0 1817148 -389.59782 -389.59782 0.0021110614 -0.0055665766 0.0041038993 0.0077958614 -389.59782 0 Loop time of 0.240387 on 1 procs for 316 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 = -389.595824749 -389.597815293 -389.597815293 Force two-norm initial, final = 0.513381 2.896e-05 Force max component initial, final = 0.491761 9.25968e-06 Final line search alpha, max atom move = 1 9.25968e-06 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18877 | 0.18877 | 0.18877 | 0.0 | 78.53 Neigh | 0.02037 | 0.02037 | 0.02037 | 0.0 | 8.47 Comm | 0.0082254 | 0.0082254 | 0.0082254 | 0.0 | 3.42 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.12 Other | | 0.02269 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817148 -389.64032 -389.64032 -76.943743 -38.984797 37.945898 -229.79233 -389.64032 0 1817200 -389.64084 -389.64084 8.8265459 5.698342 9.0053256 11.77597 -389.64084 0 1817300 -389.64086 -389.64086 -0.38864666 -0.35079381 -0.44315402 -0.37199214 -389.64086 0 1817400 -389.64086 -389.64086 -0.12045648 0.14754592 -0.046660461 -0.46225492 -389.64086 0 1817500 -389.64086 -389.64086 -0.0011202666 -0.00032126726 -0.0034524806 0.0004129479 -389.64086 0 1817600 -389.64086 -389.64086 0.0017616308 0.0015892691 0.0020927039 0.0016029195 -389.64086 0 1817700 -389.64086 -389.64086 8.9961966e-06 3.2953642e-05 -1.9356353e-05 1.33913e-05 -389.64086 0 1817800 -389.64086 -389.64086 -4.675733e-09 1.6241707e-07 -3.2603556e-07 1.4959129e-07 -389.64086 0 1817867 -389.64086 -389.64086 6.900529e-09 6.9001764e-09 7.9583438e-09 5.8430669e-09 -389.64086 0 Loop time of 0.514146 on 1 procs for 719 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 = -389.640315983 -389.640864004 -389.640864004 Force two-norm initial, final = 0.287764 1.71814e-11 Force max component initial, final = 0.272814 9.44625e-12 Final line search alpha, max atom move = 1 9.44625e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42049 | 0.42049 | 0.42049 | 0.0 | 81.78 Neigh | 0.023967 | 0.023967 | 0.023967 | 0.0 | 4.66 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 3.46 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.12 Other | | 0.0511 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817867 -389.65743 -389.65743 -21.041916 -52.502248 55.492077 -66.115577 -389.65743 0 1817900 -389.65747 -389.65747 6.9847476 12.387133 2.0106728 6.5564371 -389.65747 0 1818000 -389.65747 -389.65747 0.19872231 0.26690121 0.15015562 0.17911011 -389.65747 0 1818100 -389.65747 -389.65747 0.012390798 0.011100251 0.013865855 0.012206287 -389.65747 0 1818200 -389.65747 -389.65747 0.0032418263 0.010561219 -0.0054449939 0.0046092544 -389.65747 0 1818300 -389.65747 -389.65747 3.0110212e-06 3.0018148e-06 2.8331458e-06 3.1981031e-06 -389.65747 0 1818371 -389.65747 -389.65747 1.162146e-07 2.8876255e-07 9.0940032e-08 -3.105877e-08 -389.65747 0 Loop time of 0.34906 on 1 procs for 504 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.657428893 -389.657471415 -389.657471415 Force two-norm initial, final = 0.121008 3.91552e-10 Force max component initial, final = 0.0784854 3.42798e-10 Final line search alpha, max atom move = 1 3.42798e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29639 | 0.29639 | 0.29639 | 0.0 | 84.91 Neigh | 0.0045195 | 0.0045195 | 0.0045195 | 0.0 | 1.29 Comm | 0.011459 | 0.011459 | 0.011459 | 0.0 | 3.28 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.13 Other | | 0.03613 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14569 ave 14569 max 14569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14569 Ave neighs/atom = 125.595 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818371 -389.65226 -389.65226 3.9258471 -71.181391 64.400392 18.558541 -389.65226 0 1818400 -389.65227 -389.65227 -0.23692713 -1.0379269 0.73829907 -0.41115354 -389.65227 0 1818500 -389.65227 -389.65227 -0.14391483 -0.026540062 -0.36629108 -0.038913362 -389.65227 0 1818600 -389.65227 -389.65227 -0.32390778 -0.316567 -0.38968984 -0.2654665 -389.65227 0 1818700 -389.65227 -389.65227 -0.064408685 -0.11702619 -0.023433909 -0.052765961 -389.65227 0 1818800 -389.65227 -389.65227 -0.0011386609 -0.00053574893 -0.0015195005 -0.0013607332 -389.65227 0 1818900 -389.65227 -389.65227 -0.00012709141 -0.00014037945 -0.00015083025 -9.0064531e-05 -389.65227 0 1819000 -389.65227 -389.65227 -9.1101623e-07 -8.6328961e-07 -1.2582981e-06 -6.1146096e-07 -389.65227 0 1819100 -389.65227 -389.65227 -1.7241513e-08 -5.0374676e-08 -1.4377363e-08 1.3027501e-08 -389.65227 0 1819200 -389.65227 -389.65227 -4.4278024e-08 -3.7954613e-08 -7.4625621e-08 -2.0253838e-08 -389.65227 0 1819288 -389.65227 -389.65227 -4.3214996e-10 -3.803539e-09 -1.5366172e-09 4.0437064e-09 -389.65227 0 Loop time of 0.626759 on 1 procs for 917 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 = -389.652262161 -389.652272691 -389.652272691 Force two-norm initial, final = 0.116119 6.9192e-12 Force max component initial, final = 0.0844967 4.80005e-12 Final line search alpha, max atom move = 1 4.80005e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54076 | 0.54076 | 0.54076 | 0.0 | 86.28 Neigh | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.10 Comm | 0.019475 | 0.019475 | 0.019475 | 0.0 | 3.11 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.12 Other | | 0.06495 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 1819288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819288 -389.63192 -389.63192 17.289311 -95.106967 68.736356 78.238544 -389.63192 0 1819300 -389.63196 -389.63196 5.0533147 2.7779044 7.8202597 4.5617802 -389.63196 0 1819400 -389.63198 -389.63198 -1.0013681 -1.001181 -0.17198172 -1.8309416 -389.63198 0 1819500 -389.63198 -389.63198 -0.30654448 -0.44914193 -0.74047217 0.26998067 -389.63198 0 1819600 -389.63198 -389.63198 -0.13993425 -0.14172996 0.043639371 -0.32171218 -389.63198 0 1819700 -389.63198 -389.63198 0.036174706 -0.0091751591 0.067647345 0.050051933 -389.63198 0 1819759 -389.63198 -389.63198 0.069451829 0.063864974 0.079851041 0.064639473 -389.63198 0 Loop time of 0.324835 on 1 procs for 471 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.631920271 -389.631976092 -389.631976092 Force two-norm initial, final = 0.168137 0.00014431 Force max component initial, final = 0.112898 9.47834e-05 Final line search alpha, max atom move = 1 9.47834e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27898 | 0.27898 | 0.27898 | 0.0 | 85.88 Neigh | 0.0021191 | 0.0021191 | 0.0021191 | 0.0 | 0.65 Comm | 0.010131 | 0.010131 | 0.010131 | 0.0 | 3.12 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.13 Other | | 0.03307 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819759 -389.60331 -389.60331 -9.899352 -174.3174 48.201684 96.417664 -389.60331 0 1819800 -389.60339 -389.60339 2.0050368 2.0866166 1.829161 2.0993327 -389.60339 0 1819900 -389.6034 -389.6034 -0.33208641 -0.13958469 -0.9732088 0.11653425 -389.6034 0 1820000 -389.6034 -389.6034 -0.25588089 0.0058200741 -0.10192207 -0.67154069 -389.6034 0 1820100 -389.6034 -389.6034 -0.057206479 -0.13648202 -0.055969477 0.020832058 -389.6034 0 1820200 -389.6034 -389.6034 -0.0018136152 -0.003802271 0.0014008339 -0.0030394084 -389.6034 0 1820300 -389.6034 -389.6034 -0.00068783246 -0.00057127316 -0.0017645441 0.00027231984 -389.6034 0 1820400 -389.6034 -389.6034 -4.1974931e-08 1.4165396e-07 -2.2173784e-07 -4.5840914e-08 -389.6034 0 1820500 -389.6034 -389.6034 5.936234e-09 -8.2779096e-08 -1.2030844e-07 2.2089624e-07 -389.6034 0 1820600 -389.6034 -389.6034 3.3672939e-08 1.4314236e-08 1.3854364e-08 7.2850218e-08 -389.6034 0 1820662 -389.6034 -389.6034 5.2187228e-09 4.7097715e-09 4.5939763e-09 6.3524205e-09 -389.6034 0 Loop time of 0.653052 on 1 procs for 903 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 = -389.603314298 -389.603397721 -389.603397721 Force two-norm initial, final = 0.243729 1.24096e-11 Force max component initial, final = 0.206932 7.53978e-12 Final line search alpha, max atom move = 1 7.53978e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55868 | 0.55868 | 0.55868 | 0.0 | 85.55 Neigh | 0.0052419 | 0.0052419 | 0.0052419 | 0.0 | 0.80 Comm | 0.020362 | 0.020362 | 0.020362 | 0.0 | 3.12 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.14 Other | | 0.06769 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 18 Dangerous builds = 11 All done Total wall time: 0:26:42 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.29546 -388.29546 2977.6424 13.344301 13.344301 8906.2387 -388.29546 0 100 -389.22135 -389.22135 -276.16412 -484.46399 -484.45049 140.42211 -389.22135 0 200 -389.26489 -389.26489 -3.2369107 36.276374 14.476781 -60.463887 -389.26489 0 300 -389.27139 -389.27139 15.60251 4.0046027 16.996648 25.806279 -389.27139 0 400 -389.27178 -389.27178 3.9900897 1.3976159 11.352562 -0.77990895 -389.27178 0 500 -389.2718 -389.2718 -1.8974235 -2.0701807 -6.5331558 2.9110659 -389.2718 0 600 -389.27181 -389.27181 0.2926829 -0.49155424 0.62857545 0.74102748 -389.27181 0 700 -389.27181 -389.27181 -0.037444772 0.15903271 -0.075803147 -0.19556388 -389.27181 0 800 -389.27181 -389.27181 -0.011880113 -0.16610234 -0.055589111 0.18605111 -389.27181 0 859 -389.27181 -389.27181 0.025323421 0.042800784 -0.014734807 0.047904286 -389.27181 0 Loop time of 0.719013 on 1 procs for 859 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.29545911 -389.271809131 -389.271809131 Force two-norm initial, final = 11.5079 0.000107047 Force max component initial, final = 10.5675 5.67841e-05 Final line search alpha, max atom move = 1 5.67841e-05 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49149 | 0.49149 | 0.49149 | 0.0 | 68.36 Neigh | 0.13549 | 0.13549 | 0.13549 | 0.0 | 18.84 Comm | 0.028746 | 0.028746 | 0.028746 | 0.0 | 4.00 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06313 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 374 Dangerous builds = 270 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859 -389.01118 -389.01118 -1763.075 -1470.4088 -1447.1926 -2371.6235 -389.01118 0 900 -389.57797 -389.57797 206.49246 281.43988 205.07739 132.96011 -389.57797 0 1000 -389.64078 -389.64078 -22.504061 -30.257765 -56.061989 18.80757 -389.64078 0 1100 -389.6542 -389.6542 11.084148 -14.170264 44.528879 2.8938284 -389.6542 0 1200 -389.65679 -389.65679 -65.064563 -98.130285 -56.745671 -40.317733 -389.65679 0 1300 -389.65794 -389.65794 -23.76682 -13.64159 -20.529525 -37.129346 -389.65794 0 1400 -389.65801 -389.65801 0.29741537 0.3032755 0.40479898 0.18417164 -389.65801 0 1500 -389.65801 -389.65801 0.2743754 0.20736942 0.18259508 0.43316169 -389.65801 0 1600 -389.65801 -389.65801 -0.10342278 -0.16443293 -0.078475477 -0.067359931 -389.65801 0 1700 -389.65801 -389.65801 -0.05070081 -0.11459032 -0.055434875 0.017922766 -389.65801 0 1800 -389.65801 -389.65801 -0.27869625 -0.4968037 -0.54673987 0.20745484 -389.65801 0 1900 -389.65801 -389.65801 -0.22882404 -0.1486746 -0.14237741 -0.39542011 -389.65801 0 2000 -389.65801 -389.65801 0.015597571 -0.018473137 -0.0026968789 0.067962729 -389.65801 0 2100 -389.65801 -389.65801 -0.039958509 -0.032582331 -0.036833198 -0.050459998 -389.65801 0 2200 -389.65801 -389.65801 -0.040872769 -0.029467684 -0.011792278 -0.081358344 -389.65801 0 2300 -389.65801 -389.65801 -0.00017788043 -0.00031534426 -8.558756e-05 -0.00013270947 -389.65801 0 2310 -389.65801 -389.65801 -0.0079640243 -0.0081259229 -0.014010886 -0.0017552643 -389.65801 0 Loop time of 1.15329 on 1 procs for 1451 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 = -389.011182725 -389.658011662 -389.658011662 Force two-norm initial, final = 3.8745 1.96942e-05 Force max component initial, final = 2.83077 1.66299e-05 Final line search alpha, max atom move = 1 1.66299e-05 Iterations, force evaluations = 1451 2901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88079 | 0.88079 | 0.88079 | 0.0 | 76.37 Neigh | 0.12058 | 0.12058 | 0.12058 | 0.0 | 10.46 Comm | 0.042343 | 0.042343 | 0.042343 | 0.0 | 3.67 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1093 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 346 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2310 -389.65774 -389.65774 0.10658243 -10.777747 10.22809 0.86940389 -389.65774 0 2400 -389.65774 -389.65774 -1.4550799e-05 0.00010779709 -0.00039857416 0.00024712467 -389.65774 0 2500 -389.65774 -389.65774 2.9845316e-05 4.5208757e-05 2.7905472e-05 1.642172e-05 -389.65774 0 2600 -389.65774 -389.65774 -2.0466754e-08 6.9122413e-08 -3.4466506e-08 -9.6056168e-08 -389.65774 0 2672 -389.65774 -389.65774 -4.194787e-09 -4.4266658e-09 -5.1276421e-09 -3.0300532e-09 -389.65774 0 Loop time of 0.238615 on 1 procs for 362 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.65773821 -389.657738409 -389.657738409 Force two-norm initial, final = 0.0176689 1.0727e-11 Force max component initial, final = 0.0127938 6.08673e-12 Final line search alpha, max atom move = 1 6.08673e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20589 | 0.20589 | 0.20589 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007242 | 0.007242 | 0.007242 | 0.0 | 3.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.13 Other | | 0.02513 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 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 : 2672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2672 -389.65694 -389.65694 0.38610165 -11.740597 10.290226 2.6086764 -389.65694 0 2700 -389.65694 -389.65694 0.082645541 0.028134609 0.13786599 0.081936028 -389.65694 0 2800 -389.65694 -389.65694 0.010525436 0.013537595 0.0091084976 0.0089302156 -389.65694 0 2900 -389.65694 -389.65694 -7.0744233e-05 -8.2159024e-05 -5.499655e-05 -7.5077125e-05 -389.65694 0 2970 -389.65694 -389.65694 -3.3690397e-06 1.4938539e-06 5.2300573e-06 -1.683103e-05 -389.65694 0 Loop time of 0.207988 on 1 procs for 298 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.656938159 -389.65693842 -389.65693842 Force two-norm initial, final = 0.0187962 2.15918e-08 Force max component initial, final = 0.0139368 1.99794e-08 Final line search alpha, max atom move = 1 1.99794e-08 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1794 | 0.1794 | 0.1794 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063272 | 0.0063272 | 0.0063272 | 0.0 | 3.04 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.13 Other | | 0.02193 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 2970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2970 -389.65564 -389.65564 0.84246829 -12.490489 10.557194 4.4606997 -389.65564 0 3000 -389.65564 -389.65564 0.024109342 0.039677336 0.0254638 0.0071868893 -389.65564 0 3100 -389.65564 -389.65564 0.027229729 0.026673739 0.0079989173 0.047016531 -389.65564 0 3200 -389.65564 -389.65564 0.00099913566 -0.00075254939 0.00089638477 0.0028535716 -389.65564 0 3300 -389.65564 -389.65564 0.0016085548 0.0017077057 0.0017675166 0.0013504421 -389.65564 0 3400 -389.65564 -389.65564 -9.4190635e-07 0.00010260696 -0.00011018682 4.7541353e-06 -389.65564 0 3500 -389.65564 -389.65564 -3.1924957e-08 1.6501195e-08 -8.8740016e-08 -2.3536052e-08 -389.65564 0 3566 -389.65564 -389.65564 -1.6121325e-08 -1.7091394e-08 -1.2002933e-08 -1.9269649e-08 -389.65564 0 Loop time of 0.392004 on 1 procs for 596 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.655642263 -389.65564264 -389.65564264 Force two-norm initial, final = 0.0201429 3.46722e-11 Force max component initial, final = 0.014827 2.28742e-11 Final line search alpha, max atom move = 1 2.28742e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33902 | 0.33902 | 0.33902 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012398 | 0.012398 | 0.012398 | 0.0 | 3.16 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.13 Other | | 0.03996 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 3566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3566 -389.65388 -389.65388 1.3947845 -13.058172 10.909383 6.3331426 -389.65388 0 3600 -389.65388 -389.65388 -0.21921059 -0.19736741 -0.35274478 -0.10751959 -389.65388 0 3669 -389.65388 -389.65388 0.0074995497 0.028502416 0.0049955685 -0.010999335 -389.65388 0 Loop time of 0.068614 on 1 procs for 103 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 = -389.653883282 -389.653883827 -389.653883827 Force two-norm initial, final = 0.0215913 3.71163e-05 Force max component initial, final = 0.0155009 3.38349e-05 Final line search alpha, max atom move = 1 3.38349e-05 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059254 | 0.059254 | 0.059254 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023916 | 0.0023916 | 0.0023916 | 0.0 | 3.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.05 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.14 Other | | 0.006842 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 3669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3669 -389.65169 -389.65169 1.9151367 -13.480746 11.140312 8.085844 -389.65169 0 3700 -389.6517 -389.6517 0.54319677 0.88361516 0.87737102 -0.13139587 -389.6517 0 3800 -389.6517 -389.6517 0.0031830223 -0.032291492 0.016093023 0.025747536 -389.6517 0 3900 -389.6517 -389.6517 0.00020118863 0.00040094894 0.00025360635 -5.0989406e-05 -389.6517 0 4000 -389.6517 -389.6517 -0.00045573856 -0.00021174139 -0.00064399577 -0.00051147851 -389.6517 0 4100 -389.6517 -389.6517 -7.374326e-06 -7.9833672e-06 -6.88151e-06 -7.2581008e-06 -389.6517 0 4141 -389.6517 -389.6517 -3.7606111e-06 -3.3110288e-06 -3.308103e-06 -4.6627014e-06 -389.6517 0 Loop time of 0.30263 on 1 procs for 472 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 = -389.651694851 -389.651695597 -389.651695597 Force two-norm initial, final = 0.0229316 7.84919e-09 Force max component initial, final = 0.0160025 5.53489e-09 Final line search alpha, max atom move = 1 5.53489e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26237 | 0.26237 | 0.26237 | 0.0 | 86.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092843 | 0.0092843 | 0.0092843 | 0.0 | 3.07 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.13 Other | | 0.03051 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 4141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4141 -389.64911 -389.64911 2.4175716 -13.827144 11.28662 9.7932394 -389.64911 0 4200 -389.64911 -389.64911 0.081422316 0.096325168 0.063740831 0.084200948 -389.64911 0 4300 -389.64911 -389.64911 0.00053578887 0.0018223788 -0.0026305499 0.0024155377 -389.64911 0 4400 -389.64911 -389.64911 0.0020298264 0.0021378726 0.0022428112 0.0017087955 -389.64911 0 4438 -389.64911 -389.64911 0.0057218273 0.0063894987 0.0060577134 0.0047182698 -389.64911 0 Loop time of 0.210752 on 1 procs for 297 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649111033 -389.649112012 -389.649112012 Force two-norm initial, final = 0.0242511 1.19034e-05 Force max component initial, final = 0.0164138 7.58497e-06 Final line search alpha, max atom move = 1 7.58497e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18148 | 0.18148 | 0.18148 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064883 | 0.0064883 | 0.0064883 | 0.0 | 3.08 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.03 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.13 Other | | 0.02245 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 4438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4438 -389.64617 -389.64617 2.941374 -14.000867 11.39104 11.433949 -389.64617 0 4500 -389.64617 -389.64617 -0.041248125 -0.047176937 -0.043477628 -0.03308981 -389.64617 0 4600 -389.64617 -389.64617 -0.00032288358 -0.00032037175 -3.5752669e-06 -0.00064470373 -389.64617 0 4700 -389.64617 -389.64617 -9.3726606e-07 6.8948182e-06 -4.5105716e-05 3.53991e-05 -389.64617 0 4715 -389.64617 -389.64617 4.0871414e-05 4.1915102e-05 -1.1123114e-05 9.1822253e-05 -389.64617 0 Loop time of 0.17535 on 1 procs for 277 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.646166558 -389.646167798 -389.646167798 Force two-norm initial, final = 0.0254715 1.23522e-07 Force max component initial, final = 0.01662 1.08999e-07 Final line search alpha, max atom move = 1 1.08999e-07 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1513 | 0.1513 | 0.1513 | 0.0 | 86.28 Neigh | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.33 Comm | 0.0054789 | 0.0054789 | 0.0054789 | 0.0 | 3.12 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.13 Other | | 0.01771 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 4715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4715 -389.6429 -389.6429 3.462651 -13.996825 11.401035 12.983743 -389.6429 0 4800 -389.6429 -389.6429 -0.14829802 0.075041473 -0.11499025 -0.40494528 -389.6429 0 4900 -389.6429 -389.6429 -0.12461177 -0.14923427 -0.24071668 0.016115624 -389.6429 0 5000 -389.6429 -389.6429 -0.028009446 0.013819383 -0.049358928 -0.048488792 -389.6429 0 5100 -389.6429 -389.6429 -0.00068745709 0.00022469061 -0.00017806822 -0.0021089937 -389.6429 0 5157 -389.6429 -389.6429 -3.7149487e-06 1.5991315e-06 -2.9170616e-05 1.6426638e-05 -389.6429 0 Loop time of 0.296125 on 1 procs for 442 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.642896734 -389.642898251 -389.642898251 Force two-norm initial, final = 0.0265299 7.32929e-08 Force max component initial, final = 0.0166153 3.46275e-08 Final line search alpha, max atom move = 1 3.46275e-08 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25537 | 0.25537 | 0.25537 | 0.0 | 86.24 Neigh | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.20 Comm | 0.0092235 | 0.0092235 | 0.0092235 | 0.0 | 3.11 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.13 Other | | 0.0305 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 5157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5157 -389.63934 -389.63934 3.6400495 -14.555639 11.255064 14.220724 -389.63934 0 5200 -389.63934 -389.63934 0.0061177919 -0.047187113 0.084977545 -0.019437056 -389.63934 0 5300 -389.63934 -389.63934 -0.25059507 -0.1941983 -0.37319827 -0.18438863 -389.63934 0 5400 -389.63934 -389.63934 0.031066088 0.028513026 0.13262183 -0.067936592 -389.63934 0 5500 -389.63934 -389.63934 -0.00037441026 0.039503705 0.0015957428 -0.042222678 -389.63934 0 5600 -389.63934 -389.63934 0.00010422124 0.0002809091 -8.2619424e-05 0.00011437404 -389.63934 0 5700 -389.63934 -389.63934 -5.0056487e-07 2.08358e-06 -2.0072845e-06 -1.5779902e-06 -389.63934 0 5760 -389.63934 -389.63934 2.1821547e-07 -4.8584014e-07 1.1798743e-06 -3.9387722e-08 -389.63934 0 Loop time of 0.398397 on 1 procs for 603 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 = -389.639336716 -389.639338476 -389.639338476 Force two-norm initial, final = 0.0277525 2.29866e-09 Force max component initial, final = 0.0172787 1.4006e-09 Final line search alpha, max atom move = 1 1.4006e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34241 | 0.34241 | 0.34241 | 0.0 | 85.95 Neigh | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 0.45 Comm | 0.012369 | 0.012369 | 0.012369 | 0.0 | 3.10 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.14 Other | | 0.04112 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5760 -389.63551 -389.63551 2.8319216 -17.067696 10.808996 14.754465 -389.63551 0 5800 -389.63552 -389.63552 0.25376895 -0.028497634 1.0938704 -0.30406592 -389.63552 0 5900 -389.63552 -389.63552 0.0784074 0.025157354 0.1077005 0.10236435 -389.63552 0 6000 -389.63552 -389.63552 0.16175002 0.28827337 0.11847639 0.078500297 -389.63552 0 6100 -389.63552 -389.63552 0.14250052 0.13331521 0.24795126 0.046235087 -389.63552 0 6200 -389.63552 -389.63552 -0.0005031063 -0.0012141098 -0.00096386228 0.0006686532 -389.63552 0 6300 -389.63552 -389.63552 -0.00015857334 -0.0002421283 -5.6067592e-05 -0.00017752414 -389.63552 0 6400 -389.63552 -389.63552 -3.1271479e-05 -2.4873528e-05 -3.2784892e-05 -3.6156017e-05 -389.63552 0 6495 -389.63552 -389.63552 -3.3393405e-09 9.8003668e-09 -1.3233384e-08 -6.5850046e-09 -389.63552 0 Loop time of 0.470672 on 1 procs for 735 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.635514635 -389.635516517 -389.635516517 Force two-norm initial, final = 0.029831 1.38574e-10 Force max component initial, final = 0.0202609 2.84544e-11 Final line search alpha, max atom move = 1 2.84544e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40738 | 0.40738 | 0.40738 | 0.0 | 86.55 Neigh | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.12 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 3.06 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.14 Other | | 0.04754 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 6495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6495 -389.63145 -389.63145 1.936243 -19.667471 10.290802 15.185399 -389.63145 0 6500 -389.63145 -389.63145 -0.3034349 -0.13721786 -1.1348392 0.36175234 -389.63145 0 6600 -389.63146 -389.63146 -0.24154065 -0.5997304 -0.20001595 0.075124396 -389.63146 0 6700 -389.63146 -389.63146 -0.11484899 -0.20492221 -0.2355837 0.095958925 -389.63146 0 6800 -389.63146 -389.63146 -0.026440627 -0.027608977 -0.03207744 -0.019635465 -389.63146 0 6900 -389.63146 -389.63146 0.0018742871 0.0044334529 -0.0032847194 0.0044741278 -389.63146 0 7000 -389.63146 -389.63146 -4.6506091e-05 1.3759189e-05 -3.3523666e-05 -0.0001197538 -389.63146 0 7100 -389.63146 -389.63146 1.2836638e-06 -3.8457167e-06 4.5465574e-06 3.1501506e-06 -389.63146 0 7200 -389.63146 -389.63146 1.4132164e-07 1.510284e-07 1.3413713e-07 1.3879941e-07 -389.63146 0 7300 -389.63146 -389.63146 -4.811772e-08 -5.9677702e-08 -6.4283437e-08 -2.0392021e-08 -389.63146 0 7400 -389.63146 -389.63146 1.2432226e-09 2.6039115e-09 4.110387e-10 7.1471751e-10 -389.63146 0 7478 -389.63146 -389.63146 4.2860468e-10 -2.4663199e-10 9.0201719e-10 6.3042886e-10 -389.63146 0 Loop time of 0.674651 on 1 procs for 983 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 = -389.631453165 -389.631455157 -389.631455157 Force two-norm initial, final = 0.0320455 2.21694e-12 Force max component initial, final = 0.0233471 1.07077e-12 Final line search alpha, max atom move = 1 1.07077e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58306 | 0.58306 | 0.58306 | 0.0 | 86.42 Neigh | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.09 Comm | 0.020402 | 0.020402 | 0.020402 | 0.0 | 3.02 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.13 Other | | 0.06951 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 7478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7478 -389.62718 -389.62718 1.0250725 -22.225647 9.7229892 15.577875 -389.62718 0 7500 -389.62718 -389.62718 -0.075479854 -0.047374055 -0.19004824 0.010982733 -389.62718 0 7559 -389.62718 -389.62718 0.0061368304 -0.069703763 0.014648155 0.073466098 -389.62718 0 Loop time of 0.0517459 on 1 procs for 81 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.6271754 -389.627177499 -389.627177499 Force two-norm initial, final = 0.0343307 0.000125502 Force max component initial, final = 0.026384 8.72098e-05 Final line search alpha, max atom move = 1 8.72098e-05 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044358 | 0.044358 | 0.044358 | 0.0 | 85.72 Neigh | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 1.11 Comm | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 2.91 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.13 Other | | 0.005225 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 7559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7559 -389.6227 -389.6227 0.13914632 -24.736907 9.1348257 16.01952 -389.6227 0 7600 -389.62271 -389.62271 0.14599588 0.084670942 0.23450471 0.11881199 -389.62271 0 7700 -389.62271 -389.62271 0.058541794 0.11969548 -0.027412144 0.083342042 -389.62271 0 7800 -389.62271 -389.62271 0.064472505 0.17103752 -0.0047103303 0.027090328 -389.62271 0 7900 -389.62271 -389.62271 0.031859732 0.071601414 0.042450856 -0.018473074 -389.62271 0 7907 -389.62271 -389.62271 -0.0075926414 -0.00041560668 -0.013896878 -0.0084654397 -389.62271 0 Loop time of 0.215038 on 1 procs for 348 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.622704497 -389.622706733 -389.622706733 Force two-norm initial, final = 0.0367219 2.68832e-05 Force max component initial, final = 0.0293652 1.64968e-05 Final line search alpha, max atom move = 1 1.64968e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18692 | 0.18692 | 0.18692 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064793 | 0.0064793 | 0.0064793 | 0.0 | 3.01 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.13 Other | | 0.02129 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 7907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7907 -389.61806 -389.61806 -0.90190716 -27.160342 8.3237389 16.130882 -389.61806 0 8000 -389.61807 -389.61807 0.010300835 -0.020782737 0.057165136 -0.0054798939 -389.61807 0 8050 -389.61807 -389.61807 0.012571399 0.013029814 0.016221325 0.0084630588 -389.61807 0 Loop time of 0.0970161 on 1 procs for 143 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 = -389.618064282 -389.618066572 -389.618066572 Force two-norm initial, final = 0.0388619 3.28193e-05 Force max component initial, final = 0.0322421 1.92561e-05 Final line search alpha, max atom move = 1 1.92561e-05 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083739 | 0.083739 | 0.083739 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029798 | 0.0029798 | 0.0029798 | 0.0 | 3.07 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.13 Other | | 0.01016 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 8050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8050 -389.61328 -389.61328 -2.0289602 -29.640933 7.4079232 16.146129 -389.61328 0 8100 -389.61328 -389.61328 0.13195993 -0.14179552 0.28199104 0.25568427 -389.61328 0 8200 -389.61328 -389.61328 -0.0011596033 -0.00075167444 0.0008003014 -0.003527437 -389.61328 0 8300 -389.61328 -389.61328 0.021560917 0.021654887 0.023773732 0.019254133 -389.61328 0 8400 -389.61328 -389.61328 -0.0065262206 -0.0072579869 -0.0032557261 -0.0090649489 -389.61328 0 8500 -389.61328 -389.61328 -4.1456011e-05 -4.2167117e-05 -4.2413636e-05 -3.978728e-05 -389.61328 0 8600 -389.61328 -389.61328 -1.9250513e-07 3.2494789e-07 -5.7752459e-07 -3.2493868e-07 -389.61328 0 8655 -389.61328 -389.61328 3.3048249e-09 1.2619112e-08 1.8370449e-10 -2.8883422e-09 -389.61328 0 Loop time of 0.417534 on 1 procs for 605 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 = -389.613279541 -389.61328187 -389.61328187 Force two-norm initial, final = 0.0410906 1.6759e-11 Force max component initial, final = 0.0351868 1.49807e-11 Final line search alpha, max atom move = 1 1.49807e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36096 | 0.36096 | 0.36096 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012737 | 0.012737 | 0.012737 | 0.0 | 3.05 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.14 Other | | 0.04314 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 8655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8655 -389.60838 -389.60838 -3.2479724 -32.062737 6.3602742 15.958545 -389.60838 0 8700 -389.60838 -389.60838 -0.92661609 -0.29239657 -1.5247576 -0.96269413 -389.60838 0 8800 -389.60838 -389.60838 -0.19830459 -0.11380025 -0.27372637 -0.20738714 -389.60838 0 8900 -389.60838 -389.60838 -0.20810445 -0.091234525 -0.31879665 -0.21428217 -389.60838 0 9000 -389.60838 -389.60838 -0.091659391 -0.038942774 -0.17621756 -0.05981784 -389.60838 0 9090 -389.60838 -389.60838 0.00047451854 0.00054422539 0.00076346013 0.00011587011 -389.60838 0 Loop time of 0.297875 on 1 procs for 435 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 = -389.608375665 -389.608377994 -389.608377994 Force two-norm initial, final = 0.0432359 2.62165e-06 Force max component initial, final = 0.0380617 9.0629e-07 Final line search alpha, max atom move = 1 9.0629e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25699 | 0.25699 | 0.25699 | 0.0 | 86.27 Neigh | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.19 Comm | 0.0091155 | 0.0091155 | 0.0091155 | 0.0 | 3.06 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.13 Other | | 0.03074 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 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 : 9090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9090 -389.60338 -389.60338 -4.467178 -34.363092 5.2622805 15.699278 -389.60338 0 9100 -389.60338 -389.60338 -2.5072866 -2.6660663 1.6537021 -6.5094955 -389.60338 0 9200 -389.60338 -389.60338 -0.31510521 -0.6881309 -0.33851234 0.081327614 -389.60338 0 9300 -389.60338 -389.60338 -0.27999227 -0.26415587 -0.19561498 -0.38020597 -389.60338 0 9400 -389.60338 -389.60338 -0.036579586 -0.048636173 -0.18521847 0.12411589 -389.60338 0 9487 -389.60338 -389.60338 0.0020673685 0.0032643804 -0.029976361 0.032914087 -389.60338 0 Loop time of 0.249895 on 1 procs for 397 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 = -389.603378129 -389.603380455 -389.603380455 Force two-norm initial, final = 0.0453251 5.31368e-05 Force max component initial, final = 0.0407923 3.9071e-05 Final line search alpha, max atom move = 1 3.9071e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21645 | 0.21645 | 0.21645 | 0.0 | 86.62 Neigh | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.23 Comm | 0.0076854 | 0.0076854 | 0.0076854 | 0.0 | 3.08 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.13 Other | | 0.0248 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 9487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9487 -389.59831 -389.59831 -5.7482319 -36.676165 4.1088056 15.322663 -389.59831 0 9500 -389.59831 -389.59831 0.10752445 1.2012387 0.57178678 -1.4504522 -389.59831 0 9600 -389.59831 -389.59831 -0.0075341773 -0.0073228849 -0.01182441 -0.003455237 -389.59831 0 9700 -389.59831 -389.59831 -0.0012225882 -0.0088241392 0.0045097321 0.00064664247 -389.59831 0 9729 -389.59831 -389.59831 0.0089457832 0.017644693 -0.0013200933 0.01051275 -389.59831 0 Loop time of 0.148032 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598312643 -389.598314952 -389.598314952 Force two-norm initial, final = 0.0474715 2.45373e-05 Force max component initial, final = 0.043538 2.09467e-05 Final line search alpha, max atom move = 1 2.09467e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1281 | 0.1281 | 0.1281 | 0.0 | 86.53 Neigh | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.38 Comm | 0.0044966 | 0.0044966 | 0.0044966 | 0.0 | 3.04 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.13 Other | | 0.01463 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 9729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9729 -389.5932 -389.5932 -7.1402979 -38.980551 3.0087675 14.55089 -389.5932 0 9800 -389.5932 -389.5932 0.0023865756 -0.012098522 0.047360512 -0.028102263 -389.5932 0 9900 -389.5932 -389.5932 0.0074256149 0.0073951666 0.0086060101 0.0062756679 -389.5932 0 10000 -389.5932 -389.5932 -0.00027875908 -0.00052425794 5.3978919e-05 -0.00036599823 -389.5932 0 10100 -389.5932 -389.5932 2.2152116e-07 8.8806844e-07 2.4393662e-07 -4.6744158e-07 -389.5932 0 10200 -389.5932 -389.5932 -1.2793308e-08 -1.2248836e-08 -5.9815162e-09 -2.0149573e-08 -389.5932 0 10300 -389.5932 -389.5932 -1.4121313e-09 1.4817933e-08 -3.0188907e-08 1.113458e-08 -389.5932 0 10352 -389.5932 -389.5932 5.8496282e-09 5.9494223e-09 5.3069142e-09 6.2925482e-09 -389.5932 0 Loop time of 0.420491 on 1 procs for 623 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 = -389.593201274 -389.593203525 -389.593203525 Force two-norm initial, final = 0.0495492 1.30557e-11 Force max component initial, final = 0.0462732 7.46952e-12 Final line search alpha, max atom move = 1 7.46952e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36295 | 0.36295 | 0.36295 | 0.0 | 86.31 Neigh | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.32 Comm | 0.012782 | 0.012782 | 0.012782 | 0.0 | 3.04 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.12 Other | | 0.04278 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10352 -389.58806 -389.58806 -7.5176799 -39.438183 1.9112383 14.973905 -389.58806 0 10400 -389.58806 -389.58806 -0.13045025 1.2420581 -0.23631053 -1.3970983 -389.58806 0 10500 -389.58806 -389.58806 -0.0015060789 -0.0025369353 0.00031206342 -0.0022933649 -389.58806 0 10600 -389.58806 -389.58806 -1.9150675e-05 -2.0014178e-05 4.9297754e-05 -8.6735602e-05 -389.58806 0 10700 -389.58806 -389.58806 -1.0523675e-06 -5.2945477e-07 -6.0465045e-07 -2.0229973e-06 -389.58806 0 10800 -389.58806 -389.58806 2.3956026e-07 2.0598842e-07 2.1783914e-07 2.9485324e-07 -389.58806 0 10889 -389.58806 -389.58806 -6.9809317e-09 -6.666055e-09 -6.4909089e-09 -7.7858313e-09 -389.58806 0 Loop time of 0.355891 on 1 procs for 537 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 = -389.588055294 -389.588057616 -389.588057616 Force two-norm initial, final = 0.0501579 1.74032e-11 Force max component initial, final = 0.0468161 9.24203e-12 Final line search alpha, max atom move = 1 9.24203e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30593 | 0.30593 | 0.30593 | 0.0 | 85.96 Neigh | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.31 Comm | 0.010848 | 0.010848 | 0.010848 | 0.0 | 3.05 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.13 Other | | 0.03747 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10889 -389.58288 -389.58288 -7.5575612 -39.381416 0.85868721 15.850046 -389.58288 0 10900 -389.58288 -389.58288 0.28886312 0.76561785 -0.16909088 0.27006239 -389.58288 0 11000 -389.58288 -389.58288 -0.16700989 -0.27824334 -0.079399193 -0.14338715 -389.58288 0 11100 -389.58288 -389.58288 -0.02180606 0.017151636 -0.063451673 -0.019118144 -389.58288 0 11200 -389.58288 -389.58288 -0.056050779 -0.035364402 -0.11695669 -0.015831241 -389.58288 0 11300 -389.58288 -389.58288 0.00077494333 0.00032843179 0.00081859376 0.0011778044 -389.58288 0 11400 -389.58288 -389.58288 6.8777699e-07 4.0978371e-06 -5.3600529e-07 -1.4985008e-06 -389.58288 0 11500 -389.58288 -389.58288 3.5465648e-07 3.9072865e-07 3.8644145e-07 2.8679935e-07 -389.58288 0 11600 -389.58288 -389.58288 4.2980045e-08 6.8574214e-08 6.697262e-08 -6.6066995e-09 -389.58288 0 11676 -389.58288 -389.58288 -1.8516933e-08 -2.0879094e-08 -2.8374317e-08 -6.2973871e-09 -389.58288 0 Loop time of 0.544648 on 1 procs for 787 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.582876505 -389.582878957 -389.582878957 Force two-norm initial, final = 0.050436 4.26472e-11 Force max component initial, final = 0.0467484 3.36816e-11 Final line search alpha, max atom move = 1 3.36816e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46964 | 0.46964 | 0.46964 | 0.0 | 86.23 Neigh | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.21 Comm | 0.016615 | 0.016615 | 0.016615 | 0.0 | 3.05 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.13 Other | | 0.05642 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11676 -389.57767 -389.57767 -7.5498912 -39.304174 -0.16742074 16.821921 -389.57767 0 11700 -389.57767 -389.57767 0.26814829 0.23051536 0.27050618 0.30342333 -389.57767 0 11800 -389.57767 -389.57767 0.17607575 -0.10022038 0.3106738 0.31777381 -389.57767 0 11900 -389.57767 -389.57767 0.044367651 0.15158627 -0.049902437 0.031419119 -389.57767 0 12000 -389.57767 -389.57767 0.0084726001 0.044137404 0.015415715 -0.034135319 -389.57767 0 12055 -389.57767 -389.57767 0.0035378734 -0.002674007 0.0029556229 0.010332004 -389.57767 0 Loop time of 0.261546 on 1 procs for 379 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.57766658 -389.577669188 -389.577669188 Force two-norm initial, final = 0.0507876 1.38189e-05 Force max component initial, final = 0.0466563 1.22642e-05 Final line search alpha, max atom move = 1 1.22642e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22487 | 0.22487 | 0.22487 | 0.0 | 85.98 Neigh | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.64 Comm | 0.0079694 | 0.0079694 | 0.0079694 | 0.0 | 3.05 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.14 Other | | 0.02655 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12055 -389.57243 -389.57243 -7.5239003 -39.229875 -1.1809526 17.839127 -389.57243 0 12100 -389.57243 -389.57243 0.036920573 -0.12876842 -0.05558162 0.29511176 -389.57243 0 12200 -389.57243 -389.57243 0.0013823485 0.0033201458 -0.016266836 0.017093736 -389.57243 0 12300 -389.57243 -389.57243 0.0001793064 -0.00066954377 0.0025806895 -0.0013732265 -389.57243 0 12400 -389.57243 -389.57243 1.7937161e-05 2.0867473e-05 1.7116682e-05 1.5827328e-05 -389.57243 0 12465 -389.57243 -389.57243 4.9193831e-08 -4.2634734e-08 1.3107182e-07 5.9144411e-08 -389.57243 0 Loop time of 0.269168 on 1 procs for 410 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572426998 -389.57242978 -389.57242978 Force two-norm initial, final = 0.0512177 6.20893e-10 Force max component initial, final = 0.0465678 1.55587e-10 Final line search alpha, max atom move = 1 1.55587e-10 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23182 | 0.23182 | 0.23182 | 0.0 | 86.12 Neigh | 0.001909 | 0.001909 | 0.001909 | 0.0 | 0.71 Comm | 0.0081065 | 0.0081065 | 0.0081065 | 0.0 | 3.01 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.13 Other | | 0.02689 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12465 -389.56716 -389.56716 -7.4841384 -39.111372 -2.2033903 18.862347 -389.56716 0 12500 -389.56716 -389.56716 0.19181898 0.43090591 0.088786225 0.055764787 -389.56716 0 12600 -389.56716 -389.56716 -0.067516258 -0.16739751 0.14354226 -0.17869353 -389.56716 0 12700 -389.56716 -389.56716 -0.001079687 0.038263651 -0.032006728 -0.0094959842 -389.56716 0 12800 -389.56716 -389.56716 0.0045269053 0.01201051 0.0057090768 -0.0041388705 -389.56716 0 12900 -389.56716 -389.56716 0.00041898712 -5.9682461e-05 0.00048729771 0.0008293461 -389.56716 0 12978 -389.56716 -389.56716 1.025546e-06 -1.0144924e-06 2.0503325e-06 2.0407979e-06 -389.56716 0 Loop time of 0.352287 on 1 procs for 513 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 = -389.567159425 -389.5671624 -389.5671624 Force two-norm initial, final = 0.0516579 3.89363e-09 Force max component initial, final = 0.0464267 2.4338e-09 Final line search alpha, max atom move = 1 2.4338e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30268 | 0.30268 | 0.30268 | 0.0 | 85.92 Neigh | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.46 Comm | 0.010921 | 0.010921 | 0.010921 | 0.0 | 3.10 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.13 Other | | 0.03649 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12978 -389.56187 -389.56187 -7.4539719 -39.003972 -3.2447858 19.886843 -389.56187 0 13000 -389.56187 -389.56187 -0.50777062 0.46908851 -0.64700412 -1.3453962 -389.56187 0 13100 -389.56187 -389.56187 -0.00067870769 -0.07888508 -0.096618757 0.17346771 -389.56187 0 13200 -389.56187 -389.56187 0.0010717088 0.0017585448 -0.0023410921 0.0037976737 -389.56187 0 13254 -389.56187 -389.56187 -3.2113704e-05 -0.00013912409 9.6280261e-05 -5.3497281e-05 -389.56187 0 Loop time of 0.188147 on 1 procs for 276 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.561865649 -389.561868825 -389.561868825 Force two-norm initial, final = 0.0521658 4.57546e-07 Force max component initial, final = 0.0462989 1.65151e-07 Final line search alpha, max atom move = 1 1.65151e-07 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16146 | 0.16146 | 0.16146 | 0.0 | 85.82 Neigh | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.93 Comm | 0.0058136 | 0.0058136 | 0.0058136 | 0.0 | 3.09 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.12 Other | | 0.01884 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13254 -389.55655 -389.55655 -7.4569759 -38.909367 -4.3243585 20.862798 -389.55655 0 13300 -389.55655 -389.55655 -0.14336914 -0.18283659 -0.08962481 -0.15764601 -389.55655 0 13400 -389.55655 -389.55655 -0.023360612 -0.021730208 -0.023054719 -0.025296908 -389.55655 0 13500 -389.55655 -389.55655 -0.013042649 -0.012106524 -0.0068442492 -0.020177172 -389.55655 0 13600 -389.55655 -389.55655 -0.00092258006 -0.00073841683 -0.001014132 -0.0010151913 -389.55655 0 13648 -389.55655 -389.55655 -5.2323549e-07 -7.324546e-06 9.2657457e-06 -3.5109062e-06 -389.55655 0 Loop time of 0.280967 on 1 procs for 394 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 = -389.556547834 -389.55655121 -389.55655121 Force two-norm initial, final = 0.0527165 1.00642e-07 Force max component initial, final = 0.0461863 2.28116e-08 Final line search alpha, max atom move = 1 2.28116e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24254 | 0.24254 | 0.24254 | 0.0 | 86.32 Neigh | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.21 Comm | 0.0084853 | 0.0084853 | 0.0084853 | 0.0 | 3.02 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.13 Other | | 0.02894 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 13648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13648 -389.55121 -389.55121 -7.098959 -37.873626 -5.3681292 21.944878 -389.55121 0 13700 -389.55121 -389.55121 0.085846214 0.11871821 0.12428069 0.014539735 -389.55121 0 13800 -389.55121 -389.55121 0.097566953 0.15325284 -0.037052529 0.17650055 -389.55121 0 13900 -389.55121 -389.55121 0.031995372 0.064328459 0.079988273 -0.048330617 -389.55121 0 14000 -389.55121 -389.55121 0.00046346903 -0.0010153465 -0.0028905515 0.0052963051 -389.55121 0 14100 -389.55121 -389.55121 1.8903154e-05 3.1572125e-05 2.8303555e-05 -3.1662182e-06 -389.55121 0 14200 -389.55121 -389.55121 4.046285e-08 -4.1148533e-07 8.917531e-07 -3.5887922e-07 -389.55121 0 14300 -389.55121 -389.55121 -1.382854e-09 5.1225725e-10 3.3109907e-09 -7.97181e-09 -389.55121 0 14323 -389.55121 -389.55121 -2.75532e-08 -2.2286369e-08 -1.0619329e-08 -4.9753902e-08 -389.55121 0 Loop time of 0.453381 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.551208942 -389.551212509 -389.551212509 Force two-norm initial, final = 0.0524144 6.94659e-11 Force max component initial, final = 0.0449565 5.90559e-11 Final line search alpha, max atom move = 1 5.90559e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39105 | 0.39105 | 0.39105 | 0.0 | 86.25 Neigh | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.19 Comm | 0.014073 | 0.014073 | 0.014073 | 0.0 | 3.10 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.13 Other | | 0.04664 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 14323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14323 -389.54586 -389.54586 -5.6426293 -34.200458 -6.2072427 23.479813 -389.54586 0 14400 -389.54587 -389.54587 -0.81987607 -1.4325173 -0.54580849 -0.48130245 -389.54587 0 14500 -389.54587 -389.54587 -0.044838416 -0.11591056 -0.044108491 0.025503802 -389.54587 0 14600 -389.54587 -389.54587 -0.017701899 0.010054859 -0.018428716 -0.04473184 -389.54587 0 14700 -389.54587 -389.54587 2.7311568e-05 0.0020738303 -0.0016533093 -0.00033858629 -389.54587 0 14717 -389.54587 -389.54587 0.00084443533 0.00016225139 0.001089447 0.0012816076 -389.54587 0 Loop time of 0.259404 on 1 procs for 394 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545861424 -389.545865211 -389.545865211 Force two-norm initial, final = 0.0498764 2.69252e-06 Force max component initial, final = 0.0405961 1.52121e-06 Final line search alpha, max atom move = 1 1.52121e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2232 | 0.2232 | 0.2232 | 0.0 | 86.04 Neigh | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.56 Comm | 0.0079365 | 0.0079365 | 0.0079365 | 0.0 | 3.06 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.14 Other | | 0.0264 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14717 -389.54052 -389.54052 -4.1291229 -30.100508 -7.0547807 24.76792 -389.54052 0 14800 -389.54053 -389.54053 1.378833 1.2044539 1.7253397 1.2067054 -389.54053 0 14900 -389.54053 -389.54053 0.087578733 0.076764113 0.12011375 0.065858336 -389.54053 0 15000 -389.54053 -389.54053 0.0034634207 0.0033392066 0.0039838282 0.0030672274 -389.54053 0 15100 -389.54053 -389.54053 3.3520147e-05 -0.00015826895 0.00019969028 5.9139112e-05 -389.54053 0 15200 -389.54053 -389.54053 -3.9074473e-08 -2.091537e-07 -1.1912487e-07 2.1105515e-07 -389.54053 0 15283 -389.54053 -389.54053 -4.9137538e-09 -3.2574009e-09 -2.5422299e-09 -8.9416305e-09 -389.54053 0 Loop time of 0.389383 on 1 procs for 566 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 = -389.540524134 -389.540528099 -389.540528099 Force two-norm initial, final = 0.0471283 1.53995e-11 Force max component initial, final = 0.0357293 1.06133e-11 Final line search alpha, max atom move = 1 1.06133e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33343 | 0.33343 | 0.33343 | 0.0 | 85.63 Neigh | 0.0017552 | 0.0017552 | 0.0017552 | 0.0 | 0.45 Comm | 0.01216 | 0.01216 | 0.01216 | 0.0 | 3.12 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.13 Other | | 0.04144 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15283 -389.53522 -389.53522 -2.7602175 -25.90427 -7.9812077 25.604825 -389.53522 0 15300 -389.53522 -389.53522 2.2663141 3.0065378 1.6159273 2.1764772 -389.53522 0 15400 -389.53522 -389.53522 0.4469721 0.4455605 0.45499565 0.44036015 -389.53522 0 15500 -389.53522 -389.53522 0.022938438 -0.13082671 0.18264722 0.016994804 -389.53522 0 15600 -389.53522 -389.53522 0.049553 0.11277247 0.029247432 0.0066390927 -389.53522 0 15700 -389.53522 -389.53522 0.027747041 0.027216977 0.028683159 0.027340986 -389.53522 0 15800 -389.53522 -389.53522 0.00040338169 0.00091235209 0.00050073579 -0.0002029428 -389.53522 0 15900 -389.53522 -389.53522 0.00015198041 0.00022006958 0.00020203791 3.3833749e-05 -389.53522 0 16000 -389.53522 -389.53522 -3.1771591e-08 -2.2001206e-06 1.9867599e-06 1.1804595e-07 -389.53522 0 16025 -389.53522 -389.53522 1.6004317e-07 1.1248113e-07 1.6468106e-07 2.0296733e-07 -389.53522 0 Loop time of 0.508079 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.535215843 -389.535219885 -389.535219885 Force two-norm initial, final = 0.0443857 7.91301e-10 Force max component initial, final = 0.0307482 2.40911e-10 Final line search alpha, max atom move = 1 2.40911e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43625 | 0.43625 | 0.43625 | 0.0 | 85.86 Neigh | 0.002301 | 0.002301 | 0.002301 | 0.0 | 0.45 Comm | 0.015972 | 0.015972 | 0.015972 | 0.0 | 3.14 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.13 Other | | 0.05274 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 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 : 16025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16025 -389.52996 -389.52996 -1.4605239 -21.583889 -8.9253735 26.12769 -389.52996 0 16100 -389.52996 -389.52996 -0.88419706 -1.6499549 -0.61436432 -0.38827194 -389.52996 0 16200 -389.52996 -389.52996 -0.22244748 0.02942942 -0.21967059 -0.47710128 -389.52996 0 16300 -389.52996 -389.52996 -0.070241762 -0.092391472 0.034445136 -0.15277895 -389.52996 0 16400 -389.52996 -389.52996 -0.0012534416 -0.015445073 0.012947418 -0.0012626696 -389.52996 0 16500 -389.52996 -389.52996 1.636817e-05 0.0012045528 -0.0010915157 -6.3932605e-05 -389.52996 0 16600 -389.52996 -389.52996 -2.3598826e-07 -2.5750807e-07 -2.167261e-07 -2.337306e-07 -389.52996 0 16628 -389.52996 -389.52996 -2.2951268e-09 9.7036415e-08 -8.1807733e-08 -2.2114063e-08 -389.52996 0 Loop time of 0.43919 on 1 procs for 603 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 = -389.529955039 -389.529959094 -389.529959094 Force two-norm initial, final = 0.0417423 4.50633e-10 Force max component initial, final = 0.0310134 1.15184e-10 Final line search alpha, max atom move = 1 1.15184e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37594 | 0.37594 | 0.37594 | 0.0 | 85.60 Neigh | 0.0020359 | 0.0020359 | 0.0020359 | 0.0 | 0.46 Comm | 0.013569 | 0.013569 | 0.013569 | 0.0 | 3.09 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.13 Other | | 0.04695 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16628 -389.52476 -389.52476 -0.1385785 -17.118822 -9.8743644 26.577451 -389.52476 0 16700 -389.52476 -389.52476 -0.39943341 -0.50547868 -0.77771151 0.084889943 -389.52476 0 16800 -389.52476 -389.52476 0.23338693 0.25469506 0.26320393 0.18226181 -389.52476 0 16900 -389.52476 -389.52476 -0.050364926 -0.089711525 -0.063538913 0.002155661 -389.52476 0 17000 -389.52476 -389.52476 -0.028829766 -0.028851541 -0.032640063 -0.024997695 -389.52476 0 17100 -389.52476 -389.52476 -6.655328e-06 -0.00020443707 2.7544692e-05 0.0001569264 -389.52476 0 17121 -389.52476 -389.52476 1.1436961e-06 -5.0667997e-06 1.2748576e-05 -4.2506881e-06 -389.52476 0 Loop time of 0.330474 on 1 procs for 493 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 = -389.524760461 -389.524764533 -389.524764533 Force two-norm initial, final = 0.0394731 1.98958e-08 Force max component initial, final = 0.0315472 1.51328e-08 Final line search alpha, max atom move = 1 1.51328e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28571 | 0.28571 | 0.28571 | 0.0 | 86.45 Neigh | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.17 Comm | 0.010043 | 0.010043 | 0.010043 | 0.0 | 3.04 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.13 Other | | 0.03362 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 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 : 17121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17121 -389.51965 -389.51965 1.1500479 -12.576244 -10.933566 26.959953 -389.51965 0 17200 -389.51965 -389.51965 -0.45109669 -0.38288495 -0.48927455 -0.48113058 -389.51965 0 17300 -389.51965 -389.51965 -0.32765889 -0.48410508 -0.21247753 -0.28639406 -389.51965 0 17400 -389.51965 -389.51965 -0.32025868 -0.47887897 -0.17487385 -0.30702321 -389.51965 0 17500 -389.51965 -389.51965 -0.01515241 -0.035103161 -0.0149532 0.0045991322 -389.51965 0 17600 -389.51965 -389.51965 -0.0022893574 -0.0008888262 -0.0030894724 -0.0028897736 -389.51965 0 17657 -389.51965 -389.51965 0.0016318508 0.0015261765 0.0016483729 0.001721003 -389.51965 0 Loop time of 0.35992 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.519650793 -389.519654886 -389.519654886 Force two-norm initial, final = 0.0377939 3.65165e-06 Force max component initial, final = 0.0320013 2.04275e-06 Final line search alpha, max atom move = 1 2.04275e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31018 | 0.31018 | 0.31018 | 0.0 | 86.18 Neigh | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.33 Comm | 0.011143 | 0.011143 | 0.011143 | 0.0 | 3.10 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.13 Other | | 0.03683 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17657 -389.51465 -389.51465 2.7838362 -7.6407128 -11.565217 27.557439 -389.51465 0 17700 -389.51465 -389.51465 -1.2755654 -0.47303789 -2.3475294 -1.0061288 -389.51465 0 17800 -389.51465 -389.51465 -0.31858161 -0.34156381 -0.17189894 -0.44228208 -389.51465 0 17900 -389.51465 -389.51465 -0.11873797 -0.19391556 0.084758062 -0.24705642 -389.51465 0 18000 -389.51465 -389.51465 -0.0087621836 -0.0086142549 -0.00075229712 -0.016919999 -389.51465 0 18100 -389.51465 -389.51465 -0.00018327732 -0.002353483 0.00305658 -0.001252929 -389.51465 0 18110 -389.51465 -389.51465 -3.628551e-07 5.3936415e-05 -0.000377898 0.00032287302 -389.51465 0 Loop time of 0.287993 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.514645544 -389.514649761 -389.514649761 Force two-norm initial, final = 0.0368038 1.01414e-06 Force max component initial, final = 0.0327106 4.48577e-07 Final line search alpha, max atom move = 1 4.48577e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24932 | 0.24932 | 0.24932 | 0.0 | 86.57 Neigh | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.20 Comm | 0.0088995 | 0.0088995 | 0.0088995 | 0.0 | 3.09 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.13 Other | | 0.02875 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 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 : 18110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18110 -389.50977 -389.50977 5.215316 -1.9339 -11.162181 28.742029 -389.50977 0 18200 -389.50977 -389.50977 0.36808642 0.59208799 0.19782033 0.31435094 -389.50977 0 18300 -389.50977 -389.50977 0.03422565 0.036697956 0.013282762 0.052696234 -389.50977 0 18400 -389.50977 -389.50977 0.012195485 0.0079326051 0.021729033 0.0069248171 -389.50977 0 18500 -389.50977 -389.50977 -0.00044617905 0.0036068997 -0.00019781923 -0.0047476176 -389.50977 0 18534 -389.50977 -389.50977 -0.004143978 -0.0043233561 -0.0020807253 -0.0060278524 -389.50977 0 Loop time of 0.283136 on 1 procs for 424 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 = -389.509768782 -389.509773366 -389.509773366 Force two-norm initial, final = 0.0368884 9.16707e-06 Force max component initial, final = 0.0341169 7.15489e-06 Final line search alpha, max atom move = 1 7.15489e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2428 | 0.2428 | 0.2428 | 0.0 | 85.75 Neigh | 0.002593 | 0.002593 | 0.002593 | 0.0 | 0.92 Comm | 0.0085833 | 0.0085833 | 0.0085833 | 0.0 | 3.03 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.12 Other | | 0.02875 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 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 : 18534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18534 -389.50505 -389.50505 8.250449 4.4164154 -10.019881 30.354813 -389.50505 0 18600 -389.50506 -389.50506 0.23271168 0.14868128 0.049497529 0.49995624 -389.50506 0 18700 -389.50506 -389.50506 0.10330409 0.18251998 0.028122494 0.099269788 -389.50506 0 18800 -389.50506 -389.50506 0.28451189 0.15821002 0.58977796 0.10554769 -389.50506 0 18900 -389.50506 -389.50506 -0.010039143 0.0072244844 -0.014287491 -0.023054424 -389.50506 0 19000 -389.50506 -389.50506 -0.00058479547 -0.00064577345 -0.00059556679 -0.00051304617 -389.50506 0 19100 -389.50506 -389.50506 -8.2405152e-06 -8.6992396e-05 4.7605316e-05 1.4665535e-05 -389.50506 0 19200 -389.50506 -389.50506 1.274467e-07 -1.3017725e-07 1.9063527e-07 3.2188209e-07 -389.50506 0 19300 -389.50506 -389.50506 3.3444639e-09 -2.9182215e-09 -1.6598022e-09 1.4611415e-08 -389.50506 0 19396 -389.50506 -389.50506 2.4981074e-09 -7.0792079e-10 5.6764605e-09 2.5257824e-09 -389.50506 0 Loop time of 0.589803 on 1 procs for 862 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 = -389.505050817 -389.505056 -389.505056 Force two-norm initial, final = 0.0385567 9.37833e-12 Force max component initial, final = 0.0360316 6.7383e-12 Final line search alpha, max atom move = 1 6.7383e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50756 | 0.50756 | 0.50756 | 0.0 | 86.06 Neigh | 0.0026469 | 0.0026469 | 0.0026469 | 0.0 | 0.45 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 3.04 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.13 Other | | 0.06072 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19396 -389.50052 -389.50052 11.228506 10.881475 -9.0182571 31.8223 -389.50052 0 19400 -389.50052 -389.50052 -1.9192747 -6.6779904 -7.3739221 8.2940883 -389.50052 0 19500 -389.50053 -389.50053 -0.045018383 0.027435719 -0.16566747 0.0031765973 -389.50053 0 19545 -389.50053 -389.50053 -0.083828828 -0.098660568 -0.11560685 -0.037219068 -389.50053 0 Loop time of 0.109721 on 1 procs for 149 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.500523854 -389.500529666 -389.500529666 Force two-norm initial, final = 0.0416059 0.000186538 Force max component initial, final = 0.0377739 0.000137235 Final line search alpha, max atom move = 1 0.000137235 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091344 | 0.091344 | 0.091344 | 0.0 | 83.25 Neigh | 0.0036685 | 0.0036685 | 0.0036685 | 0.0 | 3.34 Comm | 0.0035806 | 0.0035806 | 0.0035806 | 0.0 | 3.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.13 Other | | 0.01095 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 19545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19545 -389.49622 -389.49622 14.216289 17.499249 -8.0909659 33.240584 -389.49622 0 19600 -389.49623 -389.49623 0.037913534 -0.074997727 0.30823737 -0.11949904 -389.49623 0 19700 -389.49623 -389.49623 0.0876346 0.022442766 0.028038347 0.21242269 -389.49623 0 19800 -389.49623 -389.49623 -0.0001515186 -9.4650385e-05 -0.00029138286 -6.852255e-05 -389.49623 0 19900 -389.49623 -389.49623 -5.0217025e-05 -5.120161e-05 -5.1713984e-05 -4.773548e-05 -389.49623 0 20000 -389.49623 -389.49623 7.4198593e-09 4.9243546e-08 -3.4415889e-09 -2.3542379e-08 -389.49623 0 20006 -389.49623 -389.49623 -9.1409226e-09 -9.7527965e-09 -3.4761236e-09 -1.4193848e-08 -389.49623 0 Loop time of 0.331201 on 1 procs for 461 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496219822 -389.496226329 -389.496226329 Force two-norm initial, final = 0.0459019 4.47958e-11 Force max component initial, final = 0.0394581 1.68485e-11 Final line search alpha, max atom move = 1 1.68485e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28376 | 0.28376 | 0.28376 | 0.0 | 85.68 Neigh | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.45 Comm | 0.01014 | 0.01014 | 0.01014 | 0.0 | 3.06 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.14 Other | | 0.03524 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 20006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20006 -389.49217 -389.49217 17.545136 24.613442 -6.74479 34.766756 -389.49217 0 20100 -389.49218 -389.49218 0.25607615 0.1198665 0.24002197 0.40833998 -389.49218 0 20200 -389.49218 -389.49218 0.45972523 0.63456839 0.16767806 0.57692924 -389.49218 0 20300 -389.49218 -389.49218 0.11113361 0.020726798 0.35117839 -0.038504345 -389.49218 0 20400 -389.49218 -389.49218 -0.0028832516 -0.028960459 -0.0035493372 0.023860042 -389.49218 0 20500 -389.49218 -389.49218 0.00084401728 0.00085288268 0.00078270286 0.00089646632 -389.49218 0 20600 -389.49218 -389.49218 8.6148142e-07 -8.228881e-07 1.266411e-06 2.1409214e-06 -389.49218 0 20700 -389.49218 -389.49218 6.4956867e-09 5.5211864e-09 1.0945458e-08 3.0204155e-09 -389.49218 0 20800 -389.49218 -389.49218 -1.1750769e-09 4.1580866e-09 -6.2823343e-09 -1.400983e-09 -389.49218 0 20865 -389.49218 -389.49218 -6.2690811e-09 -7.7729019e-09 -7.0440433e-09 -3.9902981e-09 -389.49218 0 Loop time of 0.553099 on 1 procs for 859 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492171438 -389.492178817 -389.492178817 Force two-norm initial, final = 0.0514916 1.33785e-11 Force max component initial, final = 0.0412705 9.22691e-12 Final line search alpha, max atom move = 1 9.22691e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47725 | 0.47725 | 0.47725 | 0.0 | 86.29 Neigh | 0.0019298 | 0.0019298 | 0.0019298 | 0.0 | 0.35 Comm | 0.016866 | 0.016866 | 0.016866 | 0.0 | 3.05 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.14 Other | | 0.05608 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20865 -389.48841 -389.48841 21.538902 32.748735 -5.0800627 36.948033 -389.48841 0 20900 -389.48842 -389.48842 -0.038149076 -0.15870659 0.10908374 -0.064824385 -389.48842 0 21000 -389.48842 -389.48842 -0.17900326 -0.14273176 -0.20480153 -0.18947648 -389.48842 0 21100 -389.48842 -389.48842 0.00090415484 0.0017003635 0.00032701143 0.00068508956 -389.48842 0 21200 -389.48842 -389.48842 2.5905592e-05 3.2865017e-05 1.7017755e-05 2.7834005e-05 -389.48842 0 21241 -389.48842 -389.48842 4.9262935e-06 8.0531811e-06 2.4596066e-06 4.266093e-06 -389.48842 0 Loop time of 0.258007 on 1 procs for 376 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.488408725 -389.488417443 -389.488417443 Force two-norm initial, final = 0.0592344 3.01619e-08 Force max component initial, final = 0.0438608 9.5598e-09 Final line search alpha, max atom move = 1 9.5598e-09 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21968 | 0.21968 | 0.21968 | 0.0 | 85.14 Neigh | 0.0023837 | 0.0023837 | 0.0023837 | 0.0 | 0.92 Comm | 0.0080762 | 0.0080762 | 0.0080762 | 0.0 | 3.13 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.13 Other | | 0.02747 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21241 -389.48495 -389.48495 25.96468 41.588115 -3.1731786 39.479102 -389.48495 0 21300 -389.48496 -389.48496 0.18138612 0.2123079 0.27593061 0.055919862 -389.48496 0 21400 -389.48496 -389.48496 0.011623618 0.0180832 -0.064388623 0.081176278 -389.48496 0 21500 -389.48496 -389.48496 -1.5723532e-05 -3.5792843e-06 -5.0559689e-05 6.9683778e-06 -389.48496 0 21600 -389.48496 -389.48496 1.0054468e-05 3.7667665e-07 2.1655572e-05 8.1311552e-06 -389.48496 0 21668 -389.48496 -389.48496 1.4795658e-07 -1.473687e-06 -1.3297519e-08 1.9308543e-06 -389.48496 0 Loop time of 0.303143 on 1 procs for 427 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4849542 -389.484964664 -389.484964664 Force two-norm initial, final = 0.0685167 2.98782e-09 Force max component initial, final = 0.0493704 2.29219e-09 Final line search alpha, max atom move = 1 2.29219e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25983 | 0.25983 | 0.25983 | 0.0 | 85.71 Neigh | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 0.49 Comm | 0.0095315 | 0.0095315 | 0.0095315 | 0.0 | 3.14 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.13 Other | | 0.03181 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21668 -389.48183 -389.48183 30.349531 50.45849 -1.3132094 41.903313 -389.48183 0 21700 -389.48184 -389.48184 0.37476252 -0.24169884 2.2402339 -0.87424752 -389.48184 0 21800 -389.48184 -389.48184 -0.18161748 0.066643449 -0.37311306 -0.23838284 -389.48184 0 21900 -389.48184 -389.48184 -0.10309058 -0.080500281 -0.25636409 0.027592626 -389.48184 0 22000 -389.48184 -389.48184 -0.033297245 -0.021568459 -0.049029522 -0.029293753 -389.48184 0 22100 -389.48184 -389.48184 -0.045212913 -0.026262164 -0.054402962 -0.054973613 -389.48184 0 22200 -389.48184 -389.48184 -0.00034838118 -0.00033347786 -0.00079369679 8.2031131e-05 -389.48184 0 22300 -389.48184 -389.48184 1.4295529e-05 1.5716248e-05 1.0466553e-05 1.6703786e-05 -389.48184 0 22400 -389.48184 -389.48184 1.3855577e-07 1.8967649e-07 1.3576158e-07 9.0229243e-08 -389.48184 0 22453 -389.48184 -389.48184 -1.8738173e-07 -2.2052002e-07 -2.1967074e-07 -1.2195443e-07 -389.48184 0 Loop time of 0.539203 on 1 procs for 785 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 = -389.481827045 -389.481839417 -389.481839417 Force two-norm initial, final = 0.0782403 3.99821e-10 Force max component initial, final = 0.0599027 2.6179e-10 Final line search alpha, max atom move = 1 2.6179e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4621 | 0.4621 | 0.4621 | 0.0 | 85.70 Neigh | 0.0029821 | 0.0029821 | 0.0029821 | 0.0 | 0.55 Comm | 0.01669 | 0.01669 | 0.01669 | 0.0 | 3.10 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.12 Other | | 0.05663 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 22453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22453 -389.47905 -389.47905 34.820605 59.491743 0.61195398 44.358119 -389.47905 0 22500 -389.47906 -389.47906 0.12579484 -0.12623904 0.16168552 0.34193803 -389.47906 0 22600 -389.47906 -389.47906 -0.19609331 -0.22253128 -0.18323865 -0.18251001 -389.47906 0 22700 -389.47906 -389.47906 -0.0023293621 -0.002385059 -0.001245136 -0.0033578914 -389.47906 0 22800 -389.47906 -389.47906 -7.1586287e-05 -5.4615661e-05 -9.2728481e-05 -6.7414719e-05 -389.47906 0 22900 -389.47906 -389.47906 1.3155932e-06 2.1530298e-06 1.827636e-06 -3.3886078e-08 -389.47906 0 22989 -389.47906 -389.47906 8.104295e-10 -8.4602764e-09 2.553051e-09 8.3385138e-09 -389.47906 0 Loop time of 0.372885 on 1 procs for 536 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 = -389.479047464 -389.479061996 -389.479061996 Force two-norm initial, final = 0.0884826 1.51756e-11 Force max component initial, final = 0.0706295 1.00439e-11 Final line search alpha, max atom move = 1 1.00439e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31925 | 0.31925 | 0.31925 | 0.0 | 85.62 Neigh | 0.0023613 | 0.0023613 | 0.0023613 | 0.0 | 0.63 Comm | 0.0115 | 0.0115 | 0.0115 | 0.0 | 3.08 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.13 Other | | 0.03918 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 22989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22989 -389.47661 -389.47661 25.001144 36.170234 -0.27686306 39.110061 -389.47661 0 23000 -389.47662 -389.47662 -0.87293702 -0.98154885 -0.61116979 -1.0260924 -389.47662 0 23100 -389.47662 -389.47662 -0.060284828 -0.014010633 -0.077091167 -0.089752685 -389.47662 0 23200 -389.47662 -389.47662 -0.13937326 -0.091819993 -0.21741303 -0.10888675 -389.47662 0 23300 -389.47662 -389.47662 -0.0071005103 -0.016815299 -0.0045541505 6.7918605e-05 -389.47662 0 23400 -389.47662 -389.47662 -0.0011352162 0.00051632238 0.00028681681 -0.0042087877 -389.47662 0 23500 -389.47662 -389.47662 -2.1411914e-05 -2.12128e-05 -2.6748582e-05 -1.6274359e-05 -389.47662 0 23600 -389.47662 -389.47662 -2.4588949e-08 -8.6068518e-07 -6.2727815e-07 1.4141965e-06 -389.47662 0 23645 -389.47662 -389.47662 3.8548985e-08 3.5825551e-08 1.762741e-08 6.2193993e-08 -389.47662 0 Loop time of 0.421701 on 1 procs for 656 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.476614624 -389.476623758 -389.476623758 Force two-norm initial, final = 0.0635632 9.7877e-11 Force max component initial, final = 0.0464342 7.38412e-11 Final line search alpha, max atom move = 1 7.38412e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36226 | 0.36226 | 0.36226 | 0.0 | 85.91 Neigh | 0.0026479 | 0.0026479 | 0.0026479 | 0.0 | 0.63 Comm | 0.013062 | 0.013062 | 0.013062 | 0.0 | 3.10 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.13 Other | | 0.04305 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23645 -389.47423 -389.47423 -0.6235502 -22.733575 -4.5020683 25.364993 -389.47423 0 23700 -389.47423 -389.47423 -0.077741173 -0.15125102 -0.079186808 -0.002785692 -389.47423 0 23800 -389.47423 -389.47423 0.00044001284 0.0010639832 -0.0016397448 0.0018958001 -389.47423 0 23900 -389.47423 -389.47423 -0.0037410181 -0.0042993824 -0.0024925773 -0.0044310945 -389.47423 0 24000 -389.47423 -389.47423 7.8790646e-06 7.8426307e-06 8.1135663e-06 7.6809968e-06 -389.47423 0 24100 -389.47423 -389.47423 2.3139855e-07 2.2344407e-07 2.6730617e-07 2.034454e-07 -389.47423 0 24200 -389.47423 -389.47423 -1.2613671e-09 1.1328524e-09 -2.6437449e-09 -2.2732087e-09 -389.47423 0 24300 -389.47423 -389.47423 3.9291085e-10 2.617253e-10 4.1440536e-09 -3.2270464e-09 -389.47423 0 24307 -389.47423 -389.47423 5.5905106e-09 7.1952966e-09 6.8879921e-09 2.6882429e-09 -389.47423 0 Loop time of 0.443655 on 1 procs for 662 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474227624 -389.474231007 -389.474231007 Force two-norm initial, final = 0.0408989 1.31219e-11 Force max component initial, final = 0.030116 8.54325e-12 Final line search alpha, max atom move = 1 8.54325e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38128 | 0.38128 | 0.38128 | 0.0 | 85.94 Neigh | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.34 Comm | 0.01395 | 0.01395 | 0.01395 | 0.0 | 3.14 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.13 Other | | 0.0462 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24307 -389.4718 -389.4718 1.4995374 -18.820666 -3.3063647 26.625643 -389.4718 0 24400 -389.4718 -389.4718 -0.0078023218 0.0059208349 -0.013444411 -0.01588339 -389.4718 0 24419 -389.4718 -389.4718 0.016265695 0.020535032 0.0085156042 0.01974645 -389.4718 0 Loop time of 0.0765688 on 1 procs for 112 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 = -389.471799736 -389.4718033 -389.4718033 Force two-norm initial, final = 0.0390329 4.29058e-05 Force max component initial, final = 0.0316128 2.4382e-05 Final line search alpha, max atom move = 1 2.4382e-05 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065045 | 0.065045 | 0.065045 | 0.0 | 84.95 Neigh | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 1.18 Comm | 0.0024254 | 0.0024254 | 0.0024254 | 0.0 | 3.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.12 Other | | 0.00808 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 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 : 24419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24419 -389.46934 -389.46934 3.6223954 -14.89229 -2.1134002 27.872876 -389.46934 0 24500 -389.46934 -389.46934 0.05796436 0.038973332 0.075328222 0.059591525 -389.46934 0 24600 -389.46934 -389.46934 0.014869716 0.01456092 0.014395221 0.015653008 -389.46934 0 24700 -389.46934 -389.46934 -0.012196899 0.01332821 -0.018463236 -0.03145567 -389.46934 0 24800 -389.46934 -389.46934 0.039926339 0.039134958 0.041971437 0.038672622 -389.46934 0 24813 -389.46934 -389.46934 -0.0019902745 -0.0020360412 -0.0019878953 -0.0019468869 -389.46934 0 Loop time of 0.28447 on 1 procs for 394 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469337184 -389.469340966 -389.469340966 Force two-norm initial, final = 0.0377458 4.88999e-06 Force max component initial, final = 0.0330937 2.41747e-06 Final line search alpha, max atom move = 1 2.41747e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24287 | 0.24287 | 0.24287 | 0.0 | 85.38 Neigh | 0.0021198 | 0.0021198 | 0.0021198 | 0.0 | 0.75 Comm | 0.0089424 | 0.0089424 | 0.0089424 | 0.0 | 3.14 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.13 Other | | 0.0301 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 24813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24813 -389.46684 -389.46684 5.7020475 -11.007797 -0.94374803 29.057688 -389.46684 0 24900 -389.46684 -389.46684 0.33164271 0.48069865 -0.011887354 0.52611684 -389.46684 0 25000 -389.46684 -389.46684 0.13257449 0.2431779 0.34555935 -0.19101378 -389.46684 0 25100 -389.46684 -389.46684 0.23063973 0.019802426 0.49738299 0.17473377 -389.46684 0 25200 -389.46684 -389.46684 0.081651347 0.16834781 0.11485283 -0.038246604 -389.46684 0 25300 -389.46684 -389.46684 0.0058075389 0.012154024 0.037332542 -0.032063949 -389.46684 0 25345 -389.46684 -389.46684 -0.0017793414 -0.0062444915 -0.0025248122 0.0034312796 -389.46684 0 Loop time of 0.358116 on 1 procs for 532 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 = -389.466840693 -389.466844752 -389.466844752 Force two-norm initial, final = 0.0370736 1.09677e-05 Force max component initial, final = 0.0345006 7.41435e-06 Final line search alpha, max atom move = 1 7.41435e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30835 | 0.30835 | 0.30835 | 0.0 | 86.10 Neigh | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.32 Comm | 0.011089 | 0.011089 | 0.011089 | 0.0 | 3.10 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.13 Other | | 0.03696 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 25345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25345 -389.46431 -389.46431 7.7942964 -7.1058473 0.23305553 30.255681 -389.46431 0 25400 -389.46432 -389.46432 -2.3570506 -1.3268125 -4.0221438 -1.7221955 -389.46432 0 25500 -389.46432 -389.46432 0.0066085425 0.0076180369 0.0074749144 0.0047326763 -389.46432 0 25600 -389.46432 -389.46432 -0.0005984101 -0.00070156089 -0.0004996099 -0.00059405951 -389.46432 0 25700 -389.46432 -389.46432 4.0027115e-06 4.0229781e-06 4.1452967e-06 3.8398597e-06 -389.46432 0 25800 -389.46432 -389.46432 -3.2289018e-09 1.2324299e-08 3.9679981e-08 -6.1690985e-08 -389.46432 0 25900 -389.46432 -389.46432 -4.4689475e-09 -3.6386296e-09 -6.6434156e-09 -3.1247972e-09 -389.46432 0 25933 -389.46432 -389.46432 -4.2737979e-09 -4.8427975e-09 -3.8102265e-09 -4.1683696e-09 -389.46432 0 Loop time of 0.386507 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 = energy tolerance Energy initial, next-to-last, final = -389.464311471 -389.464315839 -389.464315839 Force two-norm initial, final = 0.0370898 9.12666e-12 Force max component initial, final = 0.0359233 5.7501e-12 Final line search alpha, max atom move = 1 5.7501e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33218 | 0.33218 | 0.33218 | 0.0 | 85.94 Neigh | 0.0022199 | 0.0022199 | 0.0022199 | 0.0 | 0.57 Comm | 0.012132 | 0.012132 | 0.012132 | 0.0 | 3.14 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.13 Other | | 0.03937 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 25933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25933 -389.46175 -389.46175 9.8866289 -3.1934486 1.4131538 31.440182 -389.46175 0 26000 -389.46176 -389.46176 -1.4624002 -1.0813878 -2.6537166 -0.65209634 -389.46176 0 26100 -389.46176 -389.46176 -0.086341725 -0.066329299 -0.066178604 -0.12651727 -389.46176 0 26200 -389.46176 -389.46176 -0.15091543 -0.19371552 -0.16228117 -0.096749593 -389.46176 0 26300 -389.46176 -389.46176 -0.008861285 0.024472236 -0.32451187 0.27345578 -389.46176 0 26400 -389.46176 -389.46176 0.0002685616 0.0002475989 0.00075344894 -0.00019536303 -389.46176 0 26500 -389.46176 -389.46176 -6.2991896e-06 -0.00012262682 0.00012147803 -1.774878e-05 -389.46176 0 26600 -389.46176 -389.46176 -4.4662625e-08 -4.8688732e-08 8.1258108e-08 -1.6655725e-07 -389.46176 0 26700 -389.46176 -389.46176 -8.4171077e-09 -7.5569413e-09 -1.1585917e-08 -6.108465e-09 -389.46176 0 26799 -389.46176 -389.46176 -6.9013883e-10 4.659489e-10 1.6000904e-10 -2.6963744e-09 -389.46176 0 Loop time of 0.584069 on 1 procs for 866 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 = -389.461751104 -389.46175584 -389.46175584 Force two-norm initial, final = 0.0377731 5.04361e-12 Force max component initial, final = 0.0373301 3.20144e-12 Final line search alpha, max atom move = 1 3.20144e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50325 | 0.50325 | 0.50325 | 0.0 | 86.16 Neigh | 0.0026538 | 0.0026538 | 0.0026538 | 0.0 | 0.45 Comm | 0.017935 | 0.017935 | 0.017935 | 0.0 | 3.07 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.13 Other | | 0.05932 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 26799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26799 -389.45916 -389.45916 6.5203248 0.37266373 -1.7117472 20.900058 -389.45916 0 26800 -389.45916 -389.45916 -7.265095 -9.6487984 -10.515778 -1.6307087 -389.45916 0 26900 -389.45917 -389.45917 -0.013748787 -0.044677036 0.049423093 -0.045992419 -389.45917 0 27000 -389.45917 -389.45917 0.02262208 0.16533174 0.047801093 -0.14526659 -389.45917 0 27100 -389.45917 -389.45917 0.00041190331 -0.00021659117 0.0015409902 -8.8689056e-05 -389.45917 0 27200 -389.45917 -389.45917 0.00011044221 0.00014679024 0.00016138692 2.3149483e-05 -389.45917 0 27300 -389.45917 -389.45917 3.3829736e-09 4.9932299e-09 3.9857199e-09 1.1699711e-09 -389.45917 0 27371 -389.45917 -389.45917 3.5904251e-08 4.493977e-08 3.5149777e-08 2.7623206e-08 -389.45917 0 Loop time of 0.386162 on 1 procs for 572 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 = -389.459163285 -389.459166821 -389.459166821 Force two-norm initial, final = 0.0250639 7.53389e-11 Force max component initial, final = 0.0248157 5.33603e-11 Final line search alpha, max atom move = 1 5.33603e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33106 | 0.33106 | 0.33106 | 0.0 | 85.73 Neigh | 0.0030129 | 0.0030129 | 0.0030129 | 0.0 | 0.78 Comm | 0.011901 | 0.011901 | 0.011901 | 0.0 | 3.08 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.13 Other | | 0.03958 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 27371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27371 -389.45656 -389.45656 0.8078751 3.8345413 -6.6897897 5.2788737 -389.45656 0 27400 -389.45656 -389.45656 -0.38915299 -0.55360796 -0.91449388 0.30064286 -389.45656 0 27500 -389.45656 -389.45656 -0.24195606 -0.32933071 -0.25553496 -0.1410025 -389.45656 0 27600 -389.45656 -389.45656 0.02311453 -0.048217085 0.091432243 0.026128431 -389.45656 0 27700 -389.45656 -389.45656 0.041912717 0.049611077 0.062527275 0.013599797 -389.45656 0 27800 -389.45656 -389.45656 8.2313961e-05 -0.0022076099 0.0012564267 0.0011981251 -389.45656 0 27900 -389.45656 -389.45656 -3.4320708e-06 -4.045235e-05 1.8919704e-05 1.1236433e-05 -389.45656 0 28000 -389.45656 -389.45656 -2.5663146e-09 7.2709655e-09 -3.2106528e-08 1.7136619e-08 -389.45656 0 28100 -389.45656 -389.45656 7.3174528e-09 3.0642747e-09 7.9122961e-09 1.0975788e-08 -389.45656 0 28119 -389.45656 -389.45656 6.0155595e-10 -7.0487365e-09 -1.0342659e-08 1.9196063e-08 -389.45656 0 Loop time of 0.494954 on 1 procs for 748 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456555292 -389.456555671 -389.456555671 Force two-norm initial, final = 0.0111538 2.72804e-11 Force max component initial, final = 0.00794325 2.27927e-11 Final line search alpha, max atom move = 1 2.27927e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42911 | 0.42911 | 0.42911 | 0.0 | 86.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 3.01 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.13 Other | | 0.05014 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 28119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28119 -389.45393 -389.45393 2.717466 7.8169055 -5.6732304 6.008723 -389.45393 0 28200 -389.45393 -389.45393 0.0055620653 0.021158277 -0.042305317 0.037833236 -389.45393 0 28300 -389.45393 -389.45393 -0.00010912598 -0.00010417375 -0.0001594007 -6.3803482e-05 -389.45393 0 28400 -389.45393 -389.45393 -1.421802e-07 -6.3673088e-07 5.0426005e-07 -2.9406978e-07 -389.45393 0 28500 -389.45393 -389.45393 2.4116181e-08 3.1685991e-07 1.1767691e-07 -3.6218828e-07 -389.45393 0 28591 -389.45393 -389.45393 -1.8210171e-09 -3.0330533e-09 -1.9995386e-10 -2.2300442e-09 -389.45393 0 Loop time of 0.340864 on 1 procs for 472 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453929316 -389.453929856 -389.453929856 Force two-norm initial, final = 0.0135903 7.52606e-12 Force max component initial, final = 0.00928158 3.60135e-12 Final line search alpha, max atom move = 1 3.60135e-12 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29334 | 0.29334 | 0.29334 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010375 | 0.010375 | 0.010375 | 0.0 | 3.04 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.12 Other | | 0.03666 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 28591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28591 -389.45129 -389.45129 5.2273183 11.831948 -4.1816225 8.0316298 -389.45129 0 28600 -389.45129 -389.45129 -0.18189056 -0.19153721 -0.14590941 -0.20822507 -389.45129 0 28700 -389.45129 -389.45129 0.0082446079 0.007316556 0.0087442 0.0086730679 -389.45129 0 28800 -389.45129 -389.45129 -0.00057648353 -0.00031620041 -0.0011004443 -0.00031280588 -389.45129 0 28900 -389.45129 -389.45129 2.208486e-07 1.0842962e-06 1.0791975e-06 -1.5009479e-06 -389.45129 0 29000 -389.45129 -389.45129 4.0669674e-07 5.3294584e-07 1.2905706e-06 -6.0342616e-07 -389.45129 0 29100 -389.45129 -389.45129 5.1711654e-09 4.5224339e-09 -1.3777375e-10 1.1128836e-08 -389.45129 0 29188 -389.45129 -389.45129 7.6805243e-11 1.7568257e-09 -1.2398936e-09 -2.8651634e-10 -389.45129 0 Loop time of 0.425961 on 1 procs for 597 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451289846 -389.451290764 -389.451290764 Force two-norm initial, final = 0.0178067 5.68902e-12 Force max component initial, final = 0.014049 2.08601e-12 Final line search alpha, max atom move = 1 2.08601e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36655 | 0.36655 | 0.36655 | 0.0 | 86.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013695 | 0.013695 | 0.013695 | 0.0 | 3.22 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.13 Other | | 0.04506 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 29188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29188 -389.44864 -389.44864 7.7353955 15.840966 -2.6886568 10.053878 -389.44864 0 29200 -389.44864 -389.44864 3.4646601 5.0468657 1.6184986 3.7286162 -389.44864 0 29300 -389.44864 -389.44864 -0.6512752 -0.53304618 -0.63549793 -0.78528149 -389.44864 0 29400 -389.44864 -389.44864 0.037844636 -0.031056536 0.088958017 0.055632429 -389.44864 0 29500 -389.44864 -389.44864 -0.049824203 -0.037642594 -0.061548728 -0.050281286 -389.44864 0 29600 -389.44864 -389.44864 0.00015626678 -0.013321932 -0.00060427963 0.014395012 -389.44864 0 29655 -389.44864 -389.44864 0.00022296867 0.00023735726 0.00022226703 0.00020928172 -389.44864 0 Loop time of 0.332913 on 1 procs for 467 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 = -389.448639021 -389.448640436 -389.448640436 Force two-norm initial, final = 0.0226503 5.41101e-07 Force max component initial, final = 0.0188094 2.81835e-07 Final line search alpha, max atom move = 1 2.81835e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28703 | 0.28703 | 0.28703 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099738 | 0.0099738 | 0.0099738 | 0.0 | 3.00 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.04 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.13 Other | | 0.03535 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 29655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29655 -389.44598 -389.44598 10.251751 19.849882 -1.1876763 12.093048 -389.44598 0 29700 -389.44598 -389.44598 0.24155368 0.3050215 0.66676705 -0.2471275 -389.44598 0 29800 -389.44598 -389.44598 -0.0033659764 -0.0069334813 -0.0016866396 -0.0014778081 -389.44598 0 29900 -389.44598 -389.44598 -0.00039689866 -0.00037827143 -0.00045133129 -0.00036109327 -389.44598 0 30000 -389.44598 -389.44598 -9.6910271e-08 -3.0216356e-07 3.1031421e-07 -2.9888147e-07 -389.44598 0 30100 -389.44598 -389.44598 5.3626811e-08 2.3901633e-08 1.0251535e-08 1.2672726e-07 -389.44598 0 30200 -389.44598 -389.44598 1.3211017e-08 1.249309e-07 -3.5774028e-08 -4.9523825e-08 -389.44598 0 30260 -389.44598 -389.44598 4.9259072e-09 6.7866041e-09 2.7152564e-09 5.275861e-09 -389.44598 0 Loop time of 0.424327 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 = -389.445979605 -389.445981646 -389.445981646 Force two-norm initial, final = 0.0278093 1.52813e-11 Force max component initial, final = 0.0235699 8.05844e-12 Final line search alpha, max atom move = 1 8.05844e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36619 | 0.36619 | 0.36619 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012958 | 0.012958 | 0.012958 | 0.0 | 3.05 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.13 Other | | 0.04447 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 30260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30260 -389.44337 -389.44337 -9.8844044 -27.428582 -4.1011294 1.8764982 -389.44337 0 30299 -389.44337 -389.44337 0.0048633408 0.005053809 0.0030937665 0.0064424468 -389.44337 0 Loop time of 0.028115 on 1 procs for 39 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 = -389.443371603 -389.443372169 -389.443372169 Force two-norm initial, final = 0.0330207 2.69565e-05 Force max component initial, final = 0.0325695 7.64975e-06 Final line search alpha, max atom move = 1 7.64975e-06 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023771 | 0.023771 | 0.023771 | 0.0 | 84.55 Neigh | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 2.13 Comm | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.13 Other | | 0.00285 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 30299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30299 -389.4411 -389.4411 -24.777099 -63.172691 -5.7315335 -5.4270737 -389.4411 0 30300 -389.4411 -389.4411 13.632109 -7.4176483 25.611427 22.702547 -389.4411 0 30400 -389.4411 -389.4411 0.00051669821 0.013784257 -0.018555445 0.0063212829 -389.4411 0 30500 -389.4411 -389.4411 0.00022846254 0.0025710805 -0.0051004228 0.00321473 -389.4411 0 30600 -389.4411 -389.4411 0.00014674428 0.00012421397 0.00018635766 0.00012966122 -389.4411 0 30700 -389.4411 -389.4411 -2.5415975e-06 -2.5846871e-06 -2.703062e-06 -2.3370435e-06 -389.4411 0 30770 -389.4411 -389.4411 -5.7802868e-08 -6.6637673e-08 -5.6653553e-08 -5.0117378e-08 -389.4411 0 Loop time of 0.329874 on 1 procs for 471 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441096742 -389.441100573 -389.441100573 Force two-norm initial, final = 0.0756886 1.23106e-10 Force max component initial, final = 0.0750122 7.91295e-11 Final line search alpha, max atom move = 1 7.91295e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28436 | 0.28436 | 0.28436 | 0.0 | 86.20 Neigh | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.19 Comm | 0.010201 | 0.010201 | 0.010201 | 0.0 | 3.09 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.13 Other | | 0.03419 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 30770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30770 -389.43919 -389.43919 -19.864218 -54.12721 -3.4657867 -1.9996571 -389.43919 0 30800 -389.43919 -389.43919 -0.36324319 -0.27313878 -0.24314417 -0.57344661 -389.43919 0 30900 -389.43919 -389.43919 -0.022507781 -0.013186673 -0.013520547 -0.040816122 -389.43919 0 31000 -389.43919 -389.43919 -0.0028846101 -0.004894317 -0.0022664183 -0.001493095 -389.43919 0 31100 -389.43919 -389.43919 -0.0036479077 -0.001870459 -0.001015647 -0.008057617 -389.43919 0 31200 -389.43919 -389.43919 -6.2084382e-07 -8.7260685e-06 -5.317838e-06 1.2181375e-05 -389.43919 0 31300 -389.43919 -389.43919 -1.4641925e-08 -1.2023557e-07 3.1341875e-08 4.4967916e-08 -389.43919 0 31384 -389.43919 -389.43919 -1.1120425e-08 -7.350144e-10 -9.269989e-09 -2.3356272e-08 -389.43919 0 Loop time of 0.412427 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 = -389.439191279 -389.439193867 -389.439193867 Force two-norm initial, final = 0.0645123 3.34302e-11 Force max component initial, final = 0.0642693 2.77315e-11 Final line search alpha, max atom move = 1 2.77315e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35722 | 0.35722 | 0.35722 | 0.0 | 86.61 Neigh | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.14 Comm | 0.012704 | 0.012704 | 0.012704 | 0.0 | 3.08 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.13 Other | | 0.04127 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 31384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31384 -389.43763 -389.43763 -14.956964 -45.139549 -1.1977526 1.4664093 -389.43763 0 31400 -389.43764 -389.43764 -0.40934241 -0.71411504 -0.080479821 -0.43343237 -389.43764 0 31428 -389.43764 -389.43764 -0.013104265 0.007058075 -0.035312853 -0.011058016 -389.43764 0 Loop time of 0.0297921 on 1 procs for 44 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437634388 -389.437636093 -389.437636093 Force two-norm initial, final = 0.0536863 5.62507e-05 Force max component initial, final = 0.0535962 4.1927e-05 Final line search alpha, max atom move = 1 4.1927e-05 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025326 | 0.025326 | 0.025326 | 0.0 | 85.01 Neigh | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 2.01 Comm | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 2.97 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.12 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.15 Other | | 0.0029 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 31428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31428 -389.43641 -389.43641 -10.536777 -36.929369 0.93248233 4.3865564 -389.43641 0 31500 -389.43641 -389.43641 -0.019278001 0.096201085 -0.078647281 -0.075387806 -389.43641 0 31600 -389.43641 -389.43641 0.029901317 0.017284974 0.040896075 0.031522901 -389.43641 0 31700 -389.43641 -389.43641 -0.011422734 -0.01139082 -0.01258174 -0.010295641 -389.43641 0 31800 -389.43641 -389.43641 -0.0024882488 -0.0025296326 -0.0025601432 -0.0023749705 -389.43641 0 31900 -389.43641 -389.43641 6.072563e-08 2.6887583e-06 -2.7266365e-06 2.200551e-07 -389.43641 0 32000 -389.43641 -389.43641 -3.7417883e-08 1.1897179e-08 -8.7891866e-08 -3.6258963e-08 -389.43641 0 32007 -389.43641 -389.43641 4.4033013e-08 5.7014226e-08 4.1461848e-08 3.3622964e-08 -389.43641 0 Loop time of 0.405456 on 1 procs for 579 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436410488 -389.436411727 -389.436411727 Force two-norm initial, final = 0.0441973 9.51577e-11 Force max component initial, final = 0.0438471 6.76965e-11 Final line search alpha, max atom move = 1 6.76965e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35088 | 0.35088 | 0.35088 | 0.0 | 86.54 Neigh | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.14 Comm | 0.012088 | 0.012088 | 0.012088 | 0.0 | 2.98 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.14 Other | | 0.04124 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 32007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32007 -389.4355 -389.4355 -6.9196414 -29.937499 2.6227598 6.5558149 -389.4355 0 32100 -389.4355 -389.4355 -8.7492386e-05 -0.033684312 0.014517814 0.018904021 -389.4355 0 32200 -389.4355 -389.4355 0.00042708344 0.00032515315 0.00056004197 0.00039605518 -389.4355 0 32206 -389.4355 -389.4355 9.3545652e-05 7.9386124e-05 0.00024918768 -4.7936842e-05 -389.4355 0 Loop time of 0.139156 on 1 procs for 199 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435497329 -389.43549837 -389.43549837 Force two-norm initial, final = 0.0365441 6.58782e-07 Force max component initial, final = 0.0355451 2.95858e-07 Final line search alpha, max atom move = 1 2.95858e-07 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12006 | 0.12006 | 0.12006 | 0.0 | 86.28 Neigh | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.44 Comm | 0.0041597 | 0.0041597 | 0.0041597 | 0.0 | 2.99 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.15 Other | | 0.01408 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 32206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32206 -389.43487 -389.43487 -3.4795149 -23.191884 4.0111189 8.7422204 -389.43487 0 32300 -389.43487 -389.43487 -0.068915132 -0.37566291 0.092741957 0.076175559 -389.43487 0 32400 -389.43487 -389.43487 -0.00021693532 0.0077849819 -0.0040258106 -0.0044099773 -389.43487 0 32500 -389.43487 -389.43487 -0.00031200683 -0.00071238119 0.00076731468 -0.00099095398 -389.43487 0 32600 -389.43487 -389.43487 2.4167018e-05 2.6183257e-05 2.7856714e-05 1.8461082e-05 -389.43487 0 32656 -389.43487 -389.43487 2.2173525e-07 -1.5288472e-07 6.3697724e-07 1.8111323e-07 -389.43487 0 Loop time of 0.305111 on 1 procs for 450 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 = -389.434866208 -389.434867221 -389.434867221 Force two-norm initial, final = 0.0298346 1.74623e-09 Force max component initial, final = 0.0275358 7.56277e-10 Final line search alpha, max atom move = 1 7.56277e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26459 | 0.26459 | 0.26459 | 0.0 | 86.72 Neigh | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.18 Comm | 0.0091188 | 0.0091188 | 0.0091188 | 0.0 | 2.99 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.12 Other | | 0.03039 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 32656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32656 -389.43449 -389.43449 -0.1009052 -16.675324 5.4075897 10.965019 -389.43449 0 32700 -389.43449 -389.43449 -0.12268457 -0.57354491 -0.026387305 0.2318785 -389.43449 0 32800 -389.43449 -389.43449 -0.023534957 -0.052857961 -0.0061741404 -0.011572771 -389.43449 0 32900 -389.43449 -389.43449 -4.2389851e-05 -1.5162975e-05 -0.00016226935 5.0262766e-05 -389.43449 0 33000 -389.43449 -389.43449 -6.9655408e-05 2.6407294e-05 -0.00037691884 0.00014154532 -389.43449 0 33048 -389.43449 -389.43449 9.6047202e-06 1.0537807e-05 9.1719628e-06 9.104391e-06 -389.43449 0 Loop time of 0.254562 on 1 procs for 392 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434488217 -389.434489386 -389.434489386 Force two-norm initial, final = 0.0245869 2.24706e-08 Force max component initial, final = 0.0197986 1.25119e-08 Final line search alpha, max atom move = 1 1.25119e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22149 | 0.22149 | 0.22149 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075388 | 0.0075388 | 0.0075388 | 0.0 | 2.96 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.13 Other | | 0.02511 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 33048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33048 -389.43434 -389.43434 3.1642769 -10.41282 6.7285443 13.177106 -389.43434 0 33100 -389.43434 -389.43434 -0.59704403 -0.82108458 0.025789653 -0.99583716 -389.43434 0 33200 -389.43434 -389.43434 -0.026551748 -0.019542106 -0.076160403 0.016047265 -389.43434 0 33300 -389.43434 -389.43434 -0.069375491 -0.084617291 -0.049210393 -0.07429879 -389.43434 0 33334 -389.43434 -389.43434 -0.032302474 -0.058610526 -0.070410252 0.032113355 -389.43434 0 Loop time of 0.190753 on 1 procs for 286 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434335383 -389.434336891 -389.434336891 Force two-norm initial, final = 0.0215482 0.000134895 Force max component initial, final = 0.0156453 8.35988e-05 Final line search alpha, max atom move = 1 8.35988e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16489 | 0.16489 | 0.16489 | 0.0 | 86.44 Neigh | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.31 Comm | 0.0057569 | 0.0057569 | 0.0057569 | 0.0 | 3.02 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.12 Other | | 0.01924 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 33334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33334 -389.43438 -389.43438 6.3017727 -4.4515837 7.9580766 15.398825 -389.43438 0 33400 -389.43438 -389.43438 0.37114962 0.44326216 -0.039008793 0.70919549 -389.43438 0 33500 -389.43438 -389.43438 0.17927818 -0.00053396001 0.37629614 0.16207237 -389.43438 0 33590 -389.43438 -389.43438 0.033291312 0.040854539 0.020846262 0.038173135 -389.43438 0 Loop time of 0.165969 on 1 procs for 256 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434380935 -389.434383002 -389.434383002 Force two-norm initial, final = 0.0213592 0.000117422 Force max component initial, final = 0.0182833 4.85085e-05 Final line search alpha, max atom move = 1 4.85085e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14304 | 0.14304 | 0.14304 | 0.0 | 86.18 Neigh | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.69 Comm | 0.0049117 | 0.0049117 | 0.0049117 | 0.0 | 2.96 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.13 Other | | 0.01663 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 33590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33590 -389.4346 -389.4346 9.5656035 1.5209317 9.452492 17.723387 -389.4346 0 33600 -389.4346 -389.4346 0.8443217 0.80323525 0.83537152 0.89435833 -389.4346 0 33700 -389.4346 -389.4346 0.83321589 1.3460008 1.2219584 -0.068311502 -389.4346 0 33800 -389.4346 -389.4346 0.21460529 0.38376509 0.20209611 0.057954665 -389.4346 0 33900 -389.4346 -389.4346 0.19421041 0.17412764 0.14970723 0.25879636 -389.4346 0 34000 -389.4346 -389.4346 -0.00065974495 -0.00013853905 0.00052244624 -0.002363142 -389.4346 0 34100 -389.4346 -389.4346 -0.00045360268 -0.00056214984 -0.00039024012 -0.00040841807 -389.4346 0 34104 -389.4346 -389.4346 -1.5251066e-05 -1.1739657e-05 -2.3061461e-05 -1.0952081e-05 -389.4346 0 Loop time of 0.372542 on 1 procs for 514 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434598515 -389.43460138 -389.43460138 Force two-norm initial, final = 0.0240789 1.67821e-07 Force max component initial, final = 0.0210436 3.86037e-08 Final line search alpha, max atom move = 1 3.86037e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32004 | 0.32004 | 0.32004 | 0.0 | 85.91 Neigh | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.48 Comm | 0.012386 | 0.012386 | 0.012386 | 0.0 | 3.32 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.13 Other | | 0.03775 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 34104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34104 -389.43496 -389.43496 12.192537 6.7730977 10.193346 19.611167 -389.43496 0 34200 -389.43497 -389.43497 -0.20020905 0.16895831 -0.62443116 -0.1451543 -389.43497 0 34300 -389.43497 -389.43497 -0.14904014 -0.24153534 -0.11604429 -0.089540778 -389.43497 0 34400 -389.43497 -389.43497 -0.0083653822 -0.0045205047 -0.013567321 -0.0070083206 -389.43497 0 34500 -389.43497 -389.43497 -0.013923368 -0.01171716 -0.016854588 -0.013198356 -389.43497 0 34600 -389.43497 -389.43497 5.9167328e-05 1.8862154e-05 -2.7924169e-05 0.000186564 -389.43497 0 34700 -389.43497 -389.43497 -5.5763132e-07 -1.698606e-07 -1.0735679e-06 -4.2946543e-07 -389.43497 0 34800 -389.43497 -389.43497 1.9157069e-09 9.9934215e-09 -4.6891133e-11 -4.1994095e-09 -389.43497 0 34900 -389.43497 -389.43497 -8.6450268e-10 -8.8209854e-10 -3.3885272e-09 1.6771177e-09 -389.43497 0 34905 -389.43497 -389.43497 -9.6966196e-11 5.4537386e-09 3.9529506e-09 -9.6975878e-09 -389.43497 0 Loop time of 0.544385 on 1 procs for 801 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 = -389.43496403 -389.434967664 -389.434967664 Force two-norm initial, final = 0.0276454 1.51522e-11 Force max component initial, final = 0.0232854 1.15144e-11 Final line search alpha, max atom move = 1 1.15144e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47348 | 0.47348 | 0.47348 | 0.0 | 86.98 Neigh | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.10 Comm | 0.016086 | 0.016086 | 0.016086 | 0.0 | 2.95 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.13 Other | | 0.05343 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 34905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34905 -389.43546 -389.43546 14.007678 11.332122 10.025867 20.665045 -389.43546 0 35000 -389.43546 -389.43546 -0.023104254 -0.030639584 -0.0022371432 -0.036436036 -389.43546 0 35027 -389.43546 -389.43546 0.002474959 -0.0035609969 -0.00017443374 0.011160308 -389.43546 0 Loop time of 0.094682 on 1 procs for 122 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435457618 -389.435461809 -389.435461809 Force two-norm initial, final = 0.0306261 2.30489e-05 Force max component initial, final = 0.0245373 1.32515e-05 Final line search alpha, max atom move = 1 1.32515e-05 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080681 | 0.080681 | 0.080681 | 0.0 | 85.21 Neigh | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 1.34 Comm | 0.0028603 | 0.0028603 | 0.0028603 | 0.0 | 3.02 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.13 Other | | 0.009729 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 35027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35027 -389.43606 -389.43606 15.460046 15.496577 9.3704382 21.513124 -389.43606 0 35100 -389.43607 -389.43607 -0.63146829 -0.53060646 -0.97771409 -0.3860843 -389.43607 0 35200 -389.43607 -389.43607 0.003006996 -0.0075835475 0.0035822809 0.013022254 -389.43607 0 35268 -389.43607 -389.43607 0.0049291566 0.0046733657 0.0059151036 0.0041990005 -389.43607 0 Loop time of 0.16197 on 1 procs for 241 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 = -389.436062463 -389.436067157 -389.436067157 Force two-norm initial, final = 0.0336126 1.02973e-05 Force max component initial, final = 0.0255449 7.02391e-06 Final line search alpha, max atom move = 1 7.02391e-06 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13887 | 0.13887 | 0.13887 | 0.0 | 85.74 Neigh | 0.0026357 | 0.0026357 | 0.0026357 | 0.0 | 1.63 Comm | 0.0048518 | 0.0048518 | 0.0048518 | 0.0 | 3.00 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.12 Other | | 0.01538 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35268 -389.43676 -389.43676 17.245809 19.72136 8.7761051 23.239963 -389.43676 0 35300 -389.43677 -389.43677 -1.6858432 -2.5681298 -0.55593192 -1.9334678 -389.43677 0 35400 -389.43677 -389.43677 -0.44194083 -0.40716591 -0.89030417 -0.028352423 -389.43677 0 35500 -389.43677 -389.43677 -0.22922855 -0.3708416 -0.22856748 -0.088276564 -389.43677 0 35600 -389.43677 -389.43677 -0.2112925 -0.29808271 -0.10254275 -0.23325204 -389.43677 0 35700 -389.43677 -389.43677 -0.015207035 -0.0133821 -0.014836962 -0.017402044 -389.43677 0 35800 -389.43677 -389.43677 -8.801533e-05 0.0025378976 -0.0011790856 -0.001622858 -389.43677 0 35900 -389.43677 -389.43677 -1.1560889e-05 6.8052993e-05 -7.0095811e-05 -3.2639851e-05 -389.43677 0 35987 -389.43677 -389.43677 6.4216954e-09 -2.230551e-07 2.5551347e-07 -1.3193284e-08 -389.43677 0 Loop time of 0.516013 on 1 procs for 719 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436764319 -389.436769972 -389.436769972 Force two-norm initial, final = 0.0378956 4.97857e-10 Force max component initial, final = 0.0275962 3.03421e-10 Final line search alpha, max atom move = 1 3.03421e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44408 | 0.44408 | 0.44408 | 0.0 | 86.06 Neigh | 0.0023251 | 0.0023251 | 0.0023251 | 0.0 | 0.45 Comm | 0.015906 | 0.015906 | 0.015906 | 0.0 | 3.08 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.13 Other | | 0.05291 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 35987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35987 -389.43755 -389.43755 19.263834 23.963917 8.2362488 25.591335 -389.43755 0 36000 -389.43756 -389.43756 -1.459548 2.2819316 -5.4627005 -1.1978749 -389.43756 0 36100 -389.43756 -389.43756 -0.16621382 -0.06262949 -0.18627433 -0.24973765 -389.43756 0 36200 -389.43756 -389.43756 0.051526815 0.12111936 -0.025200017 0.058661099 -389.43756 0 36300 -389.43756 -389.43756 0.063707082 0.058223116 0.073356362 0.059541768 -389.43756 0 36400 -389.43756 -389.43756 0.0029287769 0.0050203478 0.0068290251 -0.0030630422 -389.43756 0 36474 -389.43756 -389.43756 1.2384536e-06 1.8195915e-07 -8.7240681e-06 1.225747e-05 -389.43756 0 Loop time of 0.342275 on 1 procs for 487 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 = -389.437551698 -389.437558692 -389.437558692 Force two-norm initial, final = 0.0430109 5.50095e-08 Force max component initial, final = 0.0303893 1.45556e-08 Final line search alpha, max atom move = 1 1.45556e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29448 | 0.29448 | 0.29448 | 0.0 | 86.04 Neigh | 0.0020766 | 0.0020766 | 0.0020766 | 0.0 | 0.61 Comm | 0.010163 | 0.010163 | 0.010163 | 0.0 | 2.97 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.13 Other | | 0.03501 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 36474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36474 -389.43841 -389.43841 21.22812 28.088849 7.6126995 27.98281 -389.43841 0 36500 -389.43842 -389.43842 0.20069379 0.82278952 0.62 -0.84070814 -389.43842 0 36600 -389.43842 -389.43842 0.67943815 0.16725341 0.46816628 1.4028948 -389.43842 0 36700 -389.43842 -389.43842 0.14156676 0.7113526 0.33430568 -0.620958 -389.43842 0 36800 -389.43842 -389.43842 0.087674135 0.39411019 -0.12742436 -0.0036634277 -389.43842 0 36900 -389.43842 -389.43842 -0.020432775 -0.028029671 0.010229022 -0.043497678 -389.43842 0 37000 -389.43842 -389.43842 -6.2411495e-05 -0.0003333018 0.0011520128 -0.0010059455 -389.43842 0 37100 -389.43842 -389.43842 -1.0272311e-05 -1.7589398e-05 1.5141719e-05 -2.8369253e-05 -389.43842 0 37200 -389.43842 -389.43842 1.142411e-08 -3.5145505e-07 3.812653e-07 4.4620766e-09 -389.43842 0 37263 -389.43842 -389.43842 -3.3704135e-07 -2.2585283e-07 -4.161629e-07 -3.6910833e-07 -389.43842 0 Loop time of 0.533564 on 1 procs for 789 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 = -389.438414598 -389.438423077 -389.438423077 Force two-norm initial, final = 0.048199 7.14189e-10 Force max component initial, final = 0.0333562 4.94231e-10 Final line search alpha, max atom move = 1 4.94231e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46228 | 0.46228 | 0.46228 | 0.0 | 86.64 Neigh | 0.0020018 | 0.0020018 | 0.0020018 | 0.0 | 0.38 Comm | 0.015874 | 0.015874 | 0.015874 | 0.0 | 2.98 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.13 Other | | 0.0526 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 37263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37263 -389.43934 -389.43934 23.111545 32.129288 6.9531388 30.252209 -389.43934 0 37300 -389.43935 -389.43935 -0.27882782 0.065076807 -0.6717109 -0.22984938 -389.43935 0 37400 -389.43935 -389.43935 -0.036331898 -0.030356779 -0.071401109 -0.0072378068 -389.43935 0 37500 -389.43935 -389.43935 -0.043352979 -0.04497933 -0.043045304 -0.042034304 -389.43935 0 37600 -389.43935 -389.43935 0.0012939556 -0.014995681 0.014995718 0.0038818293 -389.43935 0 37653 -389.43935 -389.43935 0.0025988353 0.0054110828 0.0046903361 -0.002304913 -389.43935 0 Loop time of 0.300051 on 1 procs for 390 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439343401 -389.439353457 -389.439353457 Force two-norm initial, final = 0.053319 1.39952e-05 Force max component initial, final = 0.0381558 6.42616e-06 Final line search alpha, max atom move = 1 6.42616e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2582 | 0.2582 | 0.2582 | 0.0 | 86.05 Neigh | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 0.57 Comm | 0.0089941 | 0.0089941 | 0.0089941 | 0.0 | 3.00 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.15 Other | | 0.03064 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 37653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37653 -389.44033 -389.44033 24.750768 35.531892 6.2638483 32.456565 -389.44033 0 37700 -389.44034 -389.44034 -0.13878659 -0.18200286 -0.093468105 -0.14088882 -389.44034 0 37800 -389.44034 -389.44034 0.12848891 0.12315822 0.12338268 0.13892583 -389.44034 0 37900 -389.44034 -389.44034 0.22371257 0.26715697 0.37852347 0.02545729 -389.44034 0 38000 -389.44034 -389.44034 0.19838896 0.18487543 0.028982309 0.38130913 -389.44034 0 38100 -389.44034 -389.44034 -0.00043559671 -0.00035216447 -0.00097542076 2.0795112e-05 -389.44034 0 38200 -389.44034 -389.44034 -0.00031519253 -0.00067102033 -0.00019015171 -8.4405565e-05 -389.44034 0 38300 -389.44034 -389.44034 -8.7893226e-07 -1.1446294e-06 -8.1480947e-07 -6.7735795e-07 -389.44034 0 38400 -389.44034 -389.44034 -1.7354046e-08 1.7065736e-08 6.4264484e-08 -1.3339236e-07 -389.44034 0 38500 -389.44034 -389.44034 1.0464867e-09 5.3097327e-09 -3.1972767e-09 1.0270042e-09 -389.44034 0 38511 -389.44034 -389.44034 -3.7243021e-09 -3.011143e-09 -4.421077e-09 -3.7406862e-09 -389.44034 0 Loop time of 0.584979 on 1 procs for 858 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 = -389.440329116 -389.440340903 -389.440340903 Force two-norm initial, final = 0.0579105 7.98005e-12 Force max component initial, final = 0.0421984 5.25093e-12 Final line search alpha, max atom move = 1 5.25093e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50604 | 0.50604 | 0.50604 | 0.0 | 86.51 Neigh | 0.0026157 | 0.0026157 | 0.0026157 | 0.0 | 0.45 Comm | 0.017485 | 0.017485 | 0.017485 | 0.0 | 2.99 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.13 Other | | 0.0579 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38511 -389.44137 -389.44137 25.322227 36.404387 5.3729441 34.189349 -389.44137 0 38600 -389.44138 -389.44138 -1.5446713 -1.2811482 -0.92560239 -2.4272632 -389.44138 0 38700 -389.44138 -389.44138 -0.78535034 -0.50025288 -1.132535 -0.72326311 -389.44138 0 38800 -389.44138 -389.44138 -1.0602586 -0.56402216 -1.2538817 -1.3628721 -389.44138 0 38900 -389.44138 -389.44138 0.0058333371 0.045490104 -0.017255702 -0.010734391 -389.44138 0 39000 -389.44138 -389.44138 0.023069251 -0.062406122 0.091719518 0.039894358 -389.44138 0 39100 -389.44138 -389.44138 0.024128248 0.014560081 -0.040698716 0.098523379 -389.44138 0 39200 -389.44138 -389.44138 0.0017297559 0.002501764 0.005673169 -0.0029856655 -389.44138 0 39300 -389.44138 -389.44138 -9.0775794e-07 3.0700988e-05 -2.9518581e-05 -3.9056815e-06 -389.44138 0 39400 -389.44138 -389.44138 -2.1528058e-05 -2.4323657e-05 -2.2780674e-05 -1.7479843e-05 -389.44138 0 39500 -389.44138 -389.44138 3.570619e-08 1.3369538e-07 -2.508247e-07 2.242479e-07 -389.44138 0 39573 -389.44138 -389.44138 -1.9307953e-08 -2.0112828e-08 -1.9962629e-08 -1.7848401e-08 -389.44138 0 Loop time of 0.697408 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441370305 -389.441383517 -389.441383517 Force two-norm initial, final = 0.0599391 4.63736e-11 Force max component initial, final = 0.0432366 2.3888e-11 Final line search alpha, max atom move = 1 2.3888e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60413 | 0.60413 | 0.60413 | 0.0 | 86.62 Neigh | 0.0029185 | 0.0029185 | 0.0029185 | 0.0 | 0.42 Comm | 0.02086 | 0.02086 | 0.02086 | 0.0 | 2.99 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.03 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.13 Other | | 0.0684 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 39573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39573 -389.44247 -389.44247 25.670374 36.645259 4.4841187 35.881744 -389.44247 0 39600 -389.44248 -389.44248 -13.666141 -11.620851 -16.422307 -12.955264 -389.44248 0 39700 -389.44249 -389.44249 0.46717114 -0.025982039 0.4586358 0.96885966 -389.44249 0 39800 -389.44249 -389.44249 0.20488292 0.34932965 0.35661732 -0.09129822 -389.44249 0 39900 -389.44249 -389.44249 -0.12240552 -0.10634354 -0.25506947 -0.0058035465 -389.44249 0 40000 -389.44249 -389.44249 0.0031636774 0.0074216797 -0.0055179417 0.0075872942 -389.44249 0 40100 -389.44249 -389.44249 4.5303769e-05 8.8329594e-05 -0.00014872511 0.00019630683 -389.44249 0 40200 -389.44249 -389.44249 1.259237e-07 8.3645296e-08 1.9719096e-07 9.6934828e-08 -389.44249 0 40300 -389.44249 -389.44249 1.4127198e-08 3.5607357e-08 -3.7207419e-08 4.3981656e-08 -389.44249 0 40400 -389.44249 -389.44249 -4.0095558e-10 2.6249864e-09 -2.7299146e-09 -1.0979385e-09 -389.44249 0 40436 -389.44249 -389.44249 9.2240102e-10 5.2580696e-09 -1.0665328e-09 -1.4243338e-09 -389.44249 0 Loop time of 0.607854 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442472934 -389.442487659 -389.442487659 Force two-norm initial, final = 0.0614379 6.65189e-12 Force max component initial, final = 0.0435248 6.24533e-12 Final line search alpha, max atom move = 1 6.24533e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52492 | 0.52492 | 0.52492 | 0.0 | 86.36 Neigh | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.29 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 3.00 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.13 Other | | 0.06202 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 40436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40436 -389.44364 -389.44364 26.076922 36.928438 3.6313882 37.670939 -389.44364 0 40500 -389.44366 -389.44366 0.36793383 0.45879874 0.40582485 0.23917791 -389.44366 0 40600 -389.44366 -389.44366 0.0043725158 -0.0062464167 0.040446011 -0.021082047 -389.44366 0 40700 -389.44366 -389.44366 0.00063402525 0.0020349688 -0.0043373112 0.0042044182 -389.44366 0 40800 -389.44366 -389.44366 7.3047644e-07 8.090871e-05 -5.1124814e-05 -2.7592467e-05 -389.44366 0 40900 -389.44366 -389.44366 1.4771692e-08 1.1345426e-08 1.3669938e-08 1.9299712e-08 -389.44366 0 41000 -389.44366 -389.44366 2.0282979e-09 -2.3143768e-09 9.0053169e-09 -6.0604644e-10 -389.44366 0 41069 -389.44366 -389.44366 -9.613406e-10 3.1881578e-10 -4.9699687e-11 -3.1531379e-09 -389.44366 0 Loop time of 0.442992 on 1 procs for 633 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 = -389.443644216 -389.443660685 -389.443660685 Force two-norm initial, final = 0.0631064 7.11381e-12 Force max component initial, final = 0.0447453 3.74526e-12 Final line search alpha, max atom move = 1 3.74526e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38257 | 0.38257 | 0.38257 | 0.0 | 86.36 Neigh | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.26 Comm | 0.01339 | 0.01339 | 0.01339 | 0.0 | 3.02 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.14 Other | | 0.04515 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 41069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41069 -389.44489 -389.44489 26.535826 37.269091 2.8010405 39.537348 -389.44489 0 41100 -389.4449 -389.4449 -5.7495857 -8.155926 -4.6617606 -4.4310705 -389.4449 0 41200 -389.44491 -389.44491 0.061959426 0.070637119 0.049900331 0.065340827 -389.44491 0 41300 -389.44491 -389.44491 0.34617967 0.28944261 0.4326141 0.31648229 -389.44491 0 41400 -389.44491 -389.44491 0.013353213 -0.019141597 0.024971729 0.034229506 -389.44491 0 41500 -389.44491 -389.44491 0.0063476594 0.0062645778 0.007012348 0.0057660524 -389.44491 0 41600 -389.44491 -389.44491 8.6278571e-05 6.8463257e-05 0.00013106513 5.9307321e-05 -389.44491 0 41700 -389.44491 -389.44491 5.661884e-08 7.1153612e-08 8.4617128e-09 9.0241196e-08 -389.44491 0 41782 -389.44491 -389.44491 -9.5995398e-09 2.8578611e-10 -1.2374353e-08 -1.6710053e-08 -389.44491 0 Loop time of 0.472714 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 = energy tolerance Energy initial, next-to-last, final = -389.444892154 -389.44491063 -389.44491063 Force two-norm initial, final = 0.0649357 2.91493e-11 Force max component initial, final = 0.0469647 1.9849e-11 Final line search alpha, max atom move = 1 1.9849e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4089 | 0.4089 | 0.4089 | 0.0 | 86.50 Neigh | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 0.42 Comm | 0.014072 | 0.014072 | 0.014072 | 0.0 | 2.98 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.12 Other | | 0.04703 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 41782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41782 -389.44622 -389.44622 26.486341 36.590966 2.0168199 40.851237 -389.44622 0 41800 -389.44623 -389.44623 2.5005857 2.9032326 2.1168504 2.4816741 -389.44623 0 41900 -389.44624 -389.44624 -0.079749428 -0.090573194 -0.059237804 -0.089437287 -389.44624 0 42000 -389.44624 -389.44624 -0.23479349 -0.21073085 -0.18261433 -0.31103529 -389.44624 0 42100 -389.44624 -389.44624 -0.05481942 -0.02944645 -0.023235757 -0.11177605 -389.44624 0 42200 -389.44624 -389.44624 0.00564844 0.023873524 -0.01418792 0.0072597156 -389.44624 0 42300 -389.44624 -389.44624 -0.0010632906 -0.0011475755 -0.0010598578 -0.00098243828 -389.44624 0 42400 -389.44624 -389.44624 9.9251566e-07 3.9810296e-05 -9.5099831e-06 -2.7322766e-05 -389.44624 0 42500 -389.44624 -389.44624 1.871251e-07 -5.9096249e-07 1.0064009e-06 1.459369e-07 -389.44624 0 42600 -389.44624 -389.44624 1.5017896e-07 1.0064277e-07 1.5282927e-07 1.9706484e-07 -389.44624 0 42700 -389.44624 -389.44624 9.8875243e-09 -6.8255507e-09 2.4326023e-08 1.21621e-08 -389.44624 0 42731 -389.44624 -389.44624 -7.6158628e-09 -4.2089132e-11 -8.3219198e-09 -1.448358e-08 -389.44624 0 Loop time of 0.681756 on 1 procs for 949 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446224041 -389.446243902 -389.446243902 Force two-norm initial, final = 0.0655002 2.1614e-11 Force max component initial, final = 0.0485282 1.72052e-11 Final line search alpha, max atom move = 1 1.72052e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58723 | 0.58723 | 0.58723 | 0.0 | 86.13 Neigh | 0.0038819 | 0.0038819 | 0.0038819 | 0.0 | 0.57 Comm | 0.020388 | 0.020388 | 0.020388 | 0.0 | 2.99 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.13 Other | | 0.06921 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42731 -389.44763 -389.44763 25.617657 34.234022 1.3457311 41.273217 -389.44763 0 42800 -389.44765 -389.44765 1.450846 2.3751019 1.1260385 0.85139758 -389.44765 0 42900 -389.44765 -389.44765 -0.0047043788 0.035527134 -0.091507165 0.041866895 -389.44765 0 43000 -389.44765 -389.44765 0.0008008109 7.9413886e-05 0.0014602944 0.00086272442 -389.44765 0 43062 -389.44765 -389.44765 7.4688426e-05 -0.00071009156 0.00035620692 0.00057794992 -389.44765 0 Loop time of 0.251108 on 1 procs for 331 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 = -389.447632872 -389.447653029 -389.447653029 Force two-norm initial, final = 0.0640123 1.20192e-06 Force max component initial, final = 0.0490324 8.43619e-07 Final line search alpha, max atom move = 1 8.43619e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21152 | 0.21152 | 0.21152 | 0.0 | 84.24 Neigh | 0.0065389 | 0.0065389 | 0.0065389 | 0.0 | 2.60 Comm | 0.0078874 | 0.0078874 | 0.0078874 | 0.0 | 3.14 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.13 Other | | 0.02479 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43062 -389.44911 -389.44911 24.845101 31.855539 0.797118 41.882647 -389.44911 0 43100 -389.44912 -389.44912 -0.060596944 0.6527319 -0.71017743 -0.1243453 -389.44912 0 43200 -389.44913 -389.44913 -0.31825035 -0.37092095 -0.30025443 -0.28357569 -389.44913 0 43300 -389.44913 -389.44913 -0.01940936 0.024086969 -0.029823653 -0.052491397 -389.44913 0 43400 -389.44913 -389.44913 -0.0065453195 -0.017280687 0.0037237292 -0.0060790005 -389.44913 0 43500 -389.44913 -389.44913 -0.0020659858 -0.0028947971 -0.00069697948 -0.0026061808 -389.44913 0 43600 -389.44913 -389.44913 -0.0001937064 -0.00018293069 -0.00022689483 -0.00017129368 -389.44913 0 43679 -389.44913 -389.44913 3.7553396e-07 -3.9630361e-07 3.6738035e-07 1.1555251e-06 -389.44913 0 Loop time of 0.428853 on 1 procs for 617 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 = -389.449105283 -389.449126036 -389.449126036 Force two-norm initial, final = 0.0627974 5.85776e-09 Force max component initial, final = 0.0497593 1.48273e-09 Final line search alpha, max atom move = 1 1.48273e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36515 | 0.36515 | 0.36515 | 0.0 | 85.15 Neigh | 0.008426 | 0.008426 | 0.008426 | 0.0 | 1.96 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 2.99 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.13 Other | | 0.0418 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43679 -389.45063 -389.45063 24.194739 29.521567 0.36468866 42.69796 -389.45063 0 43700 -389.45064 -389.45064 -25.697715 -26.246269 -26.118609 -24.728268 -389.45064 0 43800 -389.45065 -389.45065 0.71752577 0.55543455 0.027668855 1.5694739 -389.45065 0 43900 -389.45065 -389.45065 -0.97276173 -1.0052359 -0.91705808 -0.99599126 -389.45065 0 43962 -389.45065 -389.45065 0.0027687433 -0.00020137116 0.027866565 -0.019358964 -389.45065 0 Loop time of 0.207545 on 1 procs for 283 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450630368 -389.450652067 -389.450652067 Force two-norm initial, final = 0.0619409 5.62341e-05 Force max component initial, final = 0.0507311 3.31125e-05 Final line search alpha, max atom move = 1 3.31125e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17219 | 0.17219 | 0.17219 | 0.0 | 82.96 Neigh | 0.0082629 | 0.0082629 | 0.0082629 | 0.0 | 3.98 Comm | 0.0065944 | 0.0065944 | 0.0065944 | 0.0 | 3.18 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.12 Other | | 0.0202 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43962 -389.4522 -389.4522 23.683697 27.24373 0.084781414 43.722578 -389.4522 0 44000 -389.45222 -389.45222 -9.1348383 -4.7956848 -0.55348637 -22.055344 -389.45222 0 44100 -389.45222 -389.45222 -0.71850277 -1.3994576 -0.42516774 -0.33088297 -389.45222 0 44200 -389.45222 -389.45222 0.29124305 0.14745669 0.48731212 0.23896035 -389.45222 0 44300 -389.45222 -389.45222 -0.26113361 -0.28140346 -0.1518726 -0.35012476 -389.45222 0 44400 -389.45222 -389.45222 0.02108954 0.013974513 -0.024402888 0.073696995 -389.45222 0 44471 -389.45222 -389.45222 0.0015095065 0.0011058065 3.7698492e-05 0.0033850145 -389.45222 0 Loop time of 0.356067 on 1 procs for 509 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 = -389.452198163 -389.45222152 -389.45222152 Force two-norm initial, final = 0.0614702 4.5866e-06 Force max component initial, final = 0.0519517 4.02201e-06 Final line search alpha, max atom move = 1 4.02201e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30222 | 0.30222 | 0.30222 | 0.0 | 84.88 Neigh | 0.0075734 | 0.0075734 | 0.0075734 | 0.0 | 2.13 Comm | 0.010967 | 0.010967 | 0.010967 | 0.0 | 3.08 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.13 Other | | 0.03475 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44471 -389.4538 -389.4538 23.376647 25.085201 -0.055422392 45.100163 -389.4538 0 44500 -389.45382 -389.45382 -9.7475445 -10.732922 1.0091153 -19.518827 -389.45382 0 44600 -389.45383 -389.45383 0.019137276 -0.25611551 -0.061211401 0.37473874 -389.45383 0 44700 -389.45383 -389.45383 -0.21998333 -0.21405728 -0.27839108 -0.16750163 -389.45383 0 44800 -389.45383 -389.45383 -0.18132157 -0.30296375 -0.23770955 -0.0032914259 -389.45383 0 44900 -389.45383 -389.45383 -0.00038708631 -0.00044153672 -0.00085021963 0.00013049742 -389.45383 0 44915 -389.45383 -389.45383 -0.00062991947 -0.0017428505 0.012784276 -0.012931184 -389.45383 0 Loop time of 0.317589 on 1 procs for 444 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453801326 -389.453826501 -389.453826501 Force two-norm initial, final = 0.0615807 2.1846e-05 Force max component initial, final = 0.0535921 1.53655e-05 Final line search alpha, max atom move = 1 1.53655e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2697 | 0.2697 | 0.2697 | 0.0 | 84.92 Neigh | 0.0056705 | 0.0056705 | 0.0056705 | 0.0 | 1.79 Comm | 0.010085 | 0.010085 | 0.010085 | 0.0 | 3.18 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.12 Other | | 0.03164 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44915 -389.45543 -389.45543 23.371086 23.154703 0.13616075 46.822393 -389.45543 0 45000 -389.45546 -389.45546 -5.0259385 -5.6125915 1.3890219 -10.854246 -389.45546 0 45100 -389.45546 -389.45546 -2.0059895 -2.2811438 -2.3878001 -1.3490246 -389.45546 0 45200 -389.45546 -389.45546 0.25149556 0.14759725 -0.018460915 0.62535035 -389.45546 0 45300 -389.45546 -389.45546 -0.26311686 -0.37209701 -0.27538541 -0.14186815 -389.45546 0 45400 -389.45546 -389.45546 -0.038782543 -0.054931781 -0.03007748 -0.031338368 -389.45546 0 45500 -389.45546 -389.45546 -0.035986282 -0.047234044 -0.030789256 -0.029935545 -389.45546 0 45600 -389.45546 -389.45546 -0.0020171592 0.0040277074 -0.01069852 0.00061933532 -389.45546 0 45603 -389.45546 -389.45546 0.0036762263 -0.004819242 0.003136832 0.012711089 -389.45546 0 Loop time of 0.502124 on 1 procs for 688 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 = -389.455434128 -389.455462344 -389.455462344 Force two-norm initial, final = 0.0623354 3.22063e-05 Force max component initial, final = 0.0556424 1.51049e-05 Final line search alpha, max atom move = 1 1.51049e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42977 | 0.42977 | 0.42977 | 0.0 | 85.59 Neigh | 0.0050685 | 0.0050685 | 0.0050685 | 0.0 | 1.01 Comm | 0.01527 | 0.01527 | 0.01527 | 0.0 | 3.04 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.12 Other | | 0.05124 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45603 -389.4571 -389.4571 23.557835 21.305437 0.47032046 48.897748 -389.4571 0 45700 -389.45712 -389.45712 0.094952334 -0.32816372 -0.4613535 1.0743742 -389.45712 0 45800 -389.45712 -389.45712 -0.21286802 -0.21662973 -0.29140896 -0.13056538 -389.45712 0 45900 -389.45712 -389.45712 0.0003966773 0.020303783 -0.0043735295 -0.014740222 -389.45712 0 46000 -389.45712 -389.45712 -0.031273831 -0.029460502 -0.034418763 -0.029942227 -389.45712 0 46005 -389.45712 -389.45712 -4.244063e-05 0.00012750743 -0.0011219682 0.00086713893 -389.45712 0 Loop time of 0.281364 on 1 procs for 402 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 = -389.457095327 -389.457123093 -389.457123093 Force two-norm initial, final = 0.0636603 4.55247e-06 Force max component initial, final = 0.058113 1.33354e-06 Final line search alpha, max atom move = 1 1.33354e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2392 | 0.2392 | 0.2392 | 0.0 | 85.02 Neigh | 0.0056343 | 0.0056343 | 0.0056343 | 0.0 | 2.00 Comm | 0.0085535 | 0.0085535 | 0.0085535 | 0.0 | 3.04 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.03 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.12 Other | | 0.02757 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 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 : 46005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46005 -389.45876 -389.45876 27.48773 19.663058 3.7072766 59.092856 -389.45876 0 46100 -389.45879 -389.45879 0.011861048 0.050298574 -0.042097064 0.027381635 -389.45879 0 46200 -389.45879 -389.45879 -0.00405586 -0.0005572729 -0.0063897085 -0.0052205986 -389.45879 0 46300 -389.45879 -389.45879 -1.5406393e-06 -0.00045380911 0.00058376577 -0.00013457858 -389.45879 0 46400 -389.45879 -389.45879 0.00010714227 0.00011569786 0.00011254184 9.3187098e-05 -389.45879 0 46500 -389.45879 -389.45879 -2.2955832e-09 2.7015176e-08 -8.5233176e-09 -2.5378608e-08 -389.45879 0 46505 -389.45879 -389.45879 -1.2732022e-08 -1.1883094e-08 -1.9848829e-08 -6.4641432e-09 -389.45879 0 Loop time of 0.344272 on 1 procs for 500 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458764335 -389.458785653 -389.458785653 Force two-norm initial, final = 0.0744792 4.44706e-11 Force max component initial, final = 0.0702337 2.35927e-11 Final line search alpha, max atom move = 1 2.35927e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29249 | 0.29249 | 0.29249 | 0.0 | 84.96 Neigh | 0.0068259 | 0.0068259 | 0.0068259 | 0.0 | 1.98 Comm | 0.010587 | 0.010587 | 0.010587 | 0.0 | 3.08 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.13 Other | | 0.03383 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46505 -389.46042 -389.46042 27.794816 18.34861 3.894833 61.141005 -389.46042 0 46600 -389.46044 -389.46044 0.12487905 -0.34164484 0.46890075 0.24738124 -389.46044 0 46700 -389.46044 -389.46044 -0.18155907 -0.36669407 -0.11154134 -0.066441819 -389.46044 0 46800 -389.46044 -389.46044 -0.0037513976 -0.002566718 -0.010780384 0.0020929093 -389.46044 0 46900 -389.46044 -389.46044 -4.3186146e-07 1.7963399e-06 -1.6360808e-06 -1.4558435e-06 -389.46044 0 47000 -389.46044 -389.46044 -3.1314622e-08 -1.2453973e-07 7.9743913e-08 -4.9148046e-08 -389.46044 0 47100 -389.46044 -389.46044 1.1319703e-07 -6.2430794e-08 3.0169135e-07 1.0033055e-07 -389.46044 0 47200 -389.46044 -389.46044 -4.2521613e-09 -3.191248e-09 -7.825507e-09 -1.7397287e-09 -389.46044 0 47262 -389.46044 -389.46044 3.139964e-09 3.7119518e-09 1.591796e-09 4.1161442e-09 -389.46044 0 Loop time of 0.506731 on 1 procs for 757 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 = -389.460417755 -389.460440779 -389.460440779 Force two-norm initial, final = 0.076352 1.23561e-11 Force max component initial, final = 0.0726712 4.89225e-12 Final line search alpha, max atom move = 1 4.89225e-12 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43436 | 0.43436 | 0.43436 | 0.0 | 85.72 Neigh | 0.0061255 | 0.0061255 | 0.0061255 | 0.0 | 1.21 Comm | 0.015446 | 0.015446 | 0.015446 | 0.0 | 3.05 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.13 Other | | 0.05002 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47262 -389.46206 -389.46206 28.386334 17.251846 4.2056162 63.70154 -389.46206 0 47300 -389.46208 -389.46208 -1.3173993 -3.3584975 1.251385 -1.8450854 -389.46208 0 47400 -389.46208 -389.46208 0.032903197 0.021433856 0.03211838 0.045157355 -389.46208 0 47500 -389.46208 -389.46208 -0.0027797521 -0.002536804 -0.0030563309 -0.0027461214 -389.46208 0 47600 -389.46208 -389.46208 9.7391765e-05 0.00012033004 8.0626101e-05 9.1219154e-05 -389.46208 0 47700 -389.46208 -389.46208 -1.0322051e-06 -2.0728428e-07 -4.5286772e-06 1.6393461e-06 -389.46208 0 47798 -389.46208 -389.46208 8.6730157e-09 1.0273613e-08 7.2668386e-09 8.4785952e-09 -389.46208 0 Loop time of 0.387788 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462055388 -389.462080752 -389.462080752 Force two-norm initial, final = 0.0789567 1.81754e-11 Force max component initial, final = 0.0757181 1.22122e-11 Final line search alpha, max atom move = 1 1.22122e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32886 | 0.32886 | 0.32886 | 0.0 | 84.80 Neigh | 0.0064952 | 0.0064952 | 0.0064952 | 0.0 | 1.67 Comm | 0.012168 | 0.012168 | 0.012168 | 0.0 | 3.14 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.13 Other | | 0.03967 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47798 -389.46367 -389.46367 29.079256 16.163492 4.6483371 66.42594 -389.46367 0 47800 -389.46367 -389.46367 -4.4205757 -3.5725833 -3.6861743 -6.0029696 -389.46367 0 47900 -389.4637 -389.4637 0.45503967 0.60003512 0.33772261 0.42736128 -389.4637 0 48000 -389.4637 -389.4637 0.29074192 0.21577792 0.81475374 -0.1583059 -389.4637 0 48100 -389.4637 -389.4637 0.39972821 0.76494219 0.11929739 0.31494504 -389.4637 0 48200 -389.4637 -389.4637 0.28970455 -0.65171293 1.6196489 -0.098822364 -389.4637 0 48300 -389.4637 -389.4637 -0.0083789209 -0.01163338 -0.016504285 0.0030009022 -389.4637 0 48400 -389.4637 -389.4637 -0.00024185653 0.00076977784 -0.00039509684 -0.0011002506 -389.4637 0 48500 -389.4637 -389.4637 7.8954976e-06 4.6692052e-05 7.6114022e-06 -3.0616962e-05 -389.4637 0 48600 -389.4637 -389.4637 5.8419362e-08 -1.425639e-09 3.4739274e-08 1.4194445e-07 -389.4637 0 48670 -389.4637 -389.4637 -2.1742716e-10 1.1123326e-09 -1.3549313e-09 -4.0968279e-10 -389.4637 0 Loop time of 0.593756 on 1 procs for 872 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463670876 -389.463698927 -389.463698927 Force two-norm initial, final = 0.0818183 3.71172e-12 Force max component initial, final = 0.0789603 1.61074e-12 Final line search alpha, max atom move = 1 1.61074e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50803 | 0.50803 | 0.50803 | 0.0 | 85.56 Neigh | 0.0055203 | 0.0055203 | 0.0055203 | 0.0 | 0.93 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 3.21 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.13 Other | | 0.06025 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48670 -389.46526 -389.46526 29.928473 15.143877 5.2332605 69.40828 -389.46526 0 48700 -389.46529 -389.46529 0.48294435 0.82742365 -0.13073308 0.75214249 -389.46529 0 48800 -389.46529 -389.46529 0.41919863 0.38517686 0.7845798 0.087839222 -389.46529 0 48900 -389.46529 -389.46529 0.20516162 0.071472786 0.28271382 0.26129826 -389.46529 0 49000 -389.46529 -389.46529 0.20291062 0.2534538 0.0026833773 0.35259467 -389.46529 0 49100 -389.46529 -389.46529 0.00032121952 0.0056769738 0.044162978 -0.048876294 -389.46529 0 49184 -389.46529 -389.46529 -5.7394874e-05 0.0009835518 -0.00010238375 -0.0010533527 -389.46529 0 Loop time of 0.37548 on 1 procs for 514 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 = -389.465259325 -389.465290559 -389.465290559 Force two-norm initial, final = 0.0850619 1.73043e-06 Force max component initial, final = 0.0825096 1.25214e-06 Final line search alpha, max atom move = 1 1.25214e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3169 | 0.3169 | 0.3169 | 0.0 | 84.40 Neigh | 0.0071013 | 0.0071013 | 0.0071013 | 0.0 | 1.89 Comm | 0.012799 | 0.012799 | 0.012799 | 0.0 | 3.41 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.13 Other | | 0.0381 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49184 -389.46682 -389.46682 30.953494 14.221349 5.9725001 72.666634 -389.46682 0 49200 -389.46684 -389.46684 -1.5847734 -6.9674488 -2.5870431 4.8001716 -389.46684 0 49300 -389.46685 -389.46685 2.1497833 4.4065397 1.1838666 0.85894365 -389.46685 0 49400 -389.46685 -389.46685 0.51434486 0.74621404 0.26021293 0.53660761 -389.46685 0 49500 -389.46685 -389.46685 0.38815655 0.25367871 0.34347723 0.56731371 -389.46685 0 49600 -389.46685 -389.46685 0.00074095155 -0.10962195 -0.080003479 0.19184828 -389.46685 0 49700 -389.46685 -389.46685 0.00024353781 0.00013122177 -0.00026090897 0.00086030065 -389.46685 0 49800 -389.46685 -389.46685 1.3001946e-05 1.0725315e-05 1.4336083e-05 1.394444e-05 -389.46685 0 49900 -389.46685 -389.46685 -1.8024469e-06 -2.2417823e-06 -2.2387415e-06 -9.2681699e-07 -389.46685 0 50000 -389.46685 -389.46685 1.2345625e-08 1.2531008e-08 1.106205e-08 1.3443816e-08 -389.46685 0 50028 -389.46685 -389.46685 7.664e-09 2.3874079e-08 2.09873e-08 -2.186938e-08 -389.46685 0 Loop time of 0.57889 on 1 procs for 844 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466817782 -389.466852808 -389.466852808 Force two-norm initial, final = 0.0887122 4.7654e-11 Force max component initial, final = 0.0863876 2.83838e-11 Final line search alpha, max atom move = 1 2.83838e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4922 | 0.4922 | 0.4922 | 0.0 | 85.03 Neigh | 0.0088382 | 0.0088382 | 0.0088382 | 0.0 | 1.53 Comm | 0.018984 | 0.018984 | 0.018984 | 0.0 | 3.28 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.13 Other | | 0.05797 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50028 -389.46835 -389.46835 32.111907 13.301513 6.8683551 76.165852 -389.46835 0 50100 -389.46838 -389.46838 7.7850865 5.7249294 11.382167 6.2481632 -389.46838 0 50200 -389.46838 -389.46838 -0.66363893 -0.67293348 -0.4737125 -0.84427081 -389.46838 0 50300 -389.46838 -389.46838 -0.026590368 -0.041188951 -0.032464145 -0.0061180087 -389.46838 0 50307 -389.46838 -389.46838 -0.0026428885 -0.00097433428 -0.0031040157 -0.0038503156 -389.46838 0 Loop time of 0.20427 on 1 procs for 279 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468345505 -389.468384993 -389.468384993 Force two-norm initial, final = 0.0927038 1.08234e-05 Force max component initial, final = 0.0905528 4.57741e-06 Final line search alpha, max atom move = 1 4.57741e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16804 | 0.16804 | 0.16804 | 0.0 | 82.26 Neigh | 0.0093098 | 0.0093098 | 0.0093098 | 0.0 | 4.56 Comm | 0.0065947 | 0.0065947 | 0.0065947 | 0.0 | 3.23 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.12 Other | | 0.02002 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50307 -389.46984 -389.46984 33.768754 13.122136 8.0125552 80.17157 -389.46984 0 50400 -389.46989 -389.46989 1.2368651 2.109762 3.8516099 -2.2507767 -389.46989 0 50500 -389.46989 -389.46989 0.31519607 0.33711824 0.053720528 0.55474944 -389.46989 0 50600 -389.46989 -389.46989 0.35343314 -0.03644213 0.87797069 0.21877085 -389.46989 0 50700 -389.46989 -389.46989 0.15211923 -0.77769011 1.1785044 0.055543369 -389.46989 0 50800 -389.46989 -389.46989 0.040413909 -0.047949914 0.11794666 0.051244977 -389.46989 0 50900 -389.46989 -389.46989 0.00038650227 0.0041744394 -0.0011463438 -0.0018685888 -389.46989 0 51000 -389.46989 -389.46989 0.0010138962 0.00086880598 -0.00011505229 0.0022879349 -389.46989 0 51090 -389.46989 -389.46989 -1.3237472e-06 -6.507197e-05 8.9834808e-05 -2.8734079e-05 -389.46989 0 Loop time of 0.549126 on 1 procs for 783 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46984387 -389.469889006 -389.469889006 Force two-norm initial, final = 0.097499 1.67404e-07 Force max component initial, final = 0.0953211 1.06821e-07 Final line search alpha, max atom move = 1 1.06821e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46314 | 0.46314 | 0.46314 | 0.0 | 84.34 Neigh | 0.013084 | 0.013084 | 0.013084 | 0.0 | 2.38 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 3.20 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.13 Other | | 0.05455 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51090 -389.47131 -389.47131 36.412959 14.648385 9.5444043 85.046087 -389.47131 0 51100 -389.47134 -389.47134 -14.545447 -8.702349 -13.019876 -21.914117 -389.47134 0 51200 -389.47136 -389.47136 2.0511352 2.4161757 0.73657739 3.0006524 -389.47136 0 51300 -389.47137 -389.47137 -0.15523347 -0.17242412 0.040237305 -0.33351358 -389.47137 0 51400 -389.47137 -389.47137 -0.17286908 -0.32128924 0.036559081 -0.23387709 -389.47137 0 51500 -389.47137 -389.47137 -0.0029371631 0.008354623 -0.053620918 0.036454806 -389.47137 0 51600 -389.47137 -389.47137 -8.4515704e-05 -0.00073720252 -0.0002033599 0.00068701531 -389.47137 0 51640 -389.47137 -389.47137 -0.00015318119 0.00093714481 -0.00074705252 -0.00064963584 -389.47137 0 Loop time of 0.393739 on 1 procs for 550 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 = -389.471312395 -389.471365097 -389.471365097 Force two-norm initial, final = 0.103709 1.63227e-06 Force max component initial, final = 0.101124 1.1144e-06 Final line search alpha, max atom move = 1 1.1144e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3272 | 0.3272 | 0.3272 | 0.0 | 83.10 Neigh | 0.013824 | 0.013824 | 0.013824 | 0.0 | 3.51 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 3.20 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.12 Other | | 0.03949 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51640 -389.47269 -389.47269 4.7177848 -3.0726069 4.4229036 12.803058 -389.47269 0 51700 -389.47269 -389.47269 -0.59208926 -0.74089335 0.26016957 -1.295544 -389.47269 0 51800 -389.47269 -389.47269 -0.13949738 -0.083100463 0.065318419 -0.4007101 -389.47269 0 51900 -389.47269 -389.47269 -0.028292297 0.0068006952 -0.036255306 -0.055422279 -389.47269 0 52000 -389.47269 -389.47269 -0.0097415438 -0.0093812093 -0.010071314 -0.0097721079 -389.47269 0 52100 -389.47269 -389.47269 -8.0585323e-05 -7.2064288e-05 -7.6164745e-05 -9.3526935e-05 -389.47269 0 52200 -389.47269 -389.47269 2.0722518e-06 1.4008193e-06 2.9087082e-06 1.907228e-06 -389.47269 0 52300 -389.47269 -389.47269 3.034924e-09 1.1244228e-08 4.8037785e-09 -6.943235e-09 -389.47269 0 52307 -389.47269 -389.47269 -5.2122539e-09 -6.0113082e-09 -4.7711247e-09 -4.8543289e-09 -389.47269 0 Loop time of 0.445528 on 1 procs for 667 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 = -389.472689051 -389.472689761 -389.472689761 Force two-norm initial, final = 0.0166033 1.38713e-11 Force max component initial, final = 0.0152246 7.14836e-12 Final line search alpha, max atom move = 1 7.14836e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38519 | 0.38519 | 0.38519 | 0.0 | 86.46 Neigh | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.14 Comm | 0.013507 | 0.013507 | 0.013507 | 0.0 | 3.03 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.13 Other | | 0.0455 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 52307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52307 -389.47365 -389.47365 -2.967898 -7.0730146 3.3254687 -5.156148 -389.47365 0 52400 -389.47365 -389.47365 0.0084109743 0.0064063507 0.0091044447 0.0097221275 -389.47365 0 52500 -389.47365 -389.47365 6.7028302e-05 5.2258809e-05 -1.4808769e-05 0.00016363487 -389.47365 0 52600 -389.47365 -389.47365 7.6182206e-07 1.3727994e-07 6.4601759e-07 1.5021687e-06 -389.47365 0 52700 -389.47365 -389.47365 -6.5930715e-10 2.9354314e-08 1.0434886e-08 -4.1767122e-08 -389.47365 0 52800 -389.47365 -389.47365 4.4489364e-09 2.7158184e-09 1.5412711e-09 9.0897196e-09 -389.47365 0 52896 -389.47365 -389.47365 7.4975322e-10 -9.3553918e-10 -3.2850014e-10 3.513299e-09 -389.47365 0 Loop time of 0.42324 on 1 procs for 589 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47365186 -389.47365219 -389.47365219 Force two-norm initial, final = 0.0112433 5.75248e-12 Force max component initial, final = 0.00841082 4.17781e-12 Final line search alpha, max atom move = 1 4.17781e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36586 | 0.36586 | 0.36586 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 3.09 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.13 Other | | 0.04369 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 52896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52896 -389.47423 -389.47423 -1.7049202 -6.0530988 3.948794 -3.0104559 -389.47423 0 52900 -389.47423 -389.47423 -2.5665629 -1.1734126 -4.0455611 -2.4807152 -389.47423 0 53000 -389.47423 -389.47423 -0.0011658484 0.00025402005 -0.0010043147 -0.0027472507 -389.47423 0 53100 -389.47423 -389.47423 -1.7238396e-06 -6.729684e-06 -1.5701608e-06 3.1283261e-06 -389.47423 0 53138 -389.47423 -389.47423 -1.6628837e-05 -2.0014821e-05 -1.6542682e-05 -1.3329008e-05 -389.47423 0 Loop time of 0.176548 on 1 procs for 242 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474225745 -389.474225885 -389.474225885 Force two-norm initial, final = 0.00935507 3.90675e-08 Force max component initial, final = 0.00719797 2.38005e-08 Final line search alpha, max atom move = 1 2.38005e-08 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15224 | 0.15224 | 0.15224 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053329 | 0.0053329 | 0.0053329 | 0.0 | 3.02 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.04 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.13 Other | | 0.01868 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 53138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53138 -389.47439 -389.47439 -0.46460615 -5.1668786 4.6064592 -0.83339901 -389.47439 0 53200 -389.47439 -389.47439 0.00066655626 0.032486097 -0.040198307 0.0097118787 -389.47439 0 53300 -389.47439 -389.47439 -0.0026217915 -0.0027374 -0.0032111709 -0.0019168035 -389.47439 0 53400 -389.47439 -389.47439 -1.2564605e-05 -3.1718824e-05 2.9261759e-05 -3.5236751e-05 -389.47439 0 53500 -389.47439 -389.47439 -1.971558e-05 -1.958628e-05 -2.0995019e-05 -1.8565443e-05 -389.47439 0 Loop time of 0.250348 on 1 procs for 362 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 = -389.474387608 -389.474387657 -389.474387657 Force two-norm initial, final = 0.00829475 4.06998e-08 Force max component initial, final = 0.00614412 2.49657e-08 Final line search alpha, max atom move = 1 2.49657e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21575 | 0.21575 | 0.21575 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077703 | 0.0077703 | 0.0077703 | 0.0 | 3.10 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.13 Other | | 0.02644 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 53500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53500 -389.47414 -389.47414 0.64435142 -3.2037712 3.8553111 1.2815144 -389.47414 0 53576 -389.47414 -389.47414 -0.00011436897 -0.0020495567 0.0013887339 0.00031771583 -389.47414 0 Loop time of 0.049535 on 1 procs for 76 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474142407 -389.474142444 -389.474142444 Force two-norm initial, final = 0.00616241 3.27667e-06 Force max component initial, final = 0.00458448 2.43721e-06 Final line search alpha, max atom move = 1 2.43721e-06 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042492 | 0.042492 | 0.042492 | 0.0 | 85.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.14 Other | | 0.00551 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 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 : 53576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53576 -389.47343 -389.47343 1.6972409 -2.9259019 4.4583178 3.5593069 -389.47343 0 53600 -389.47343 -389.47343 -0.34689025 0.0059999536 -0.21434727 -0.83232344 -389.47343 0 53700 -389.47343 -389.47343 6.7184933e-07 -3.8011128e-05 4.0030732e-05 -4.0563941e-09 -389.47343 0 53745 -389.47343 -389.47343 0.00063630593 0.00057215329 0.00071284183 0.00062392268 -389.47343 0 Loop time of 0.113043 on 1 procs for 169 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 = -389.47342717 -389.473427312 -389.473427312 Force two-norm initial, final = 0.00768219 1.33361e-06 Force max component initial, final = 0.00530155 8.47663e-07 Final line search alpha, max atom move = 1 8.47663e-07 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098279 | 0.098279 | 0.098279 | 0.0 | 86.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034232 | 0.0034232 | 0.0034232 | 0.0 | 3.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.12 Other | | 0.01117 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 53745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53745 -389.47227 -389.47227 2.4687052 -3.0683414 4.9947193 5.4797378 -389.47227 0 53800 -389.47227 -389.47227 0.24227614 -0.0023039199 0.44562463 0.28350771 -389.47227 0 53900 -389.47227 -389.47227 0.1363997 0.26455632 0.018279139 0.12636366 -389.47227 0 54000 -389.47227 -389.47227 0.010986719 0.0058763762 0.019366896 0.0077168861 -389.47227 0 54060 -389.47227 -389.47227 0.010163111 0.0094985562 0.018448298 0.0025424797 -389.47227 0 Loop time of 0.212189 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 = -389.47227066 -389.472270962 -389.472270962 Force two-norm initial, final = 0.00964677 3.0731e-05 Force max component initial, final = 0.00651617 2.19375e-05 Final line search alpha, max atom move = 1 2.19375e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1841 | 0.1841 | 0.1841 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063295 | 0.0063295 | 0.0063295 | 0.0 | 2.98 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.14 Other | | 0.02143 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 54060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54060 -389.47071 -389.47071 -5.373413 -7.8968942 3.7752711 -11.998616 -389.47071 0 54100 -389.47071 -389.47071 0.26173642 0.12692568 0.38684962 0.27143397 -389.47071 0 54200 -389.47071 -389.47071 0.062034129 0.18318065 -0.088172684 0.091094421 -389.47071 0 54300 -389.47071 -389.47071 0.0057186644 -0.0018784555 0.015170426 0.003864023 -389.47071 0 54320 -389.47071 -389.47071 0.017196098 -0.0036366061 0.043495788 0.011729112 -389.47071 0 Loop time of 0.182263 on 1 procs for 260 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 = -389.470711498 -389.470713275 -389.470713275 Force two-norm initial, final = 0.0179125 5.73101e-05 Force max component initial, final = 0.0142681 5.17216e-05 Final line search alpha, max atom move = 1 5.17216e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15572 | 0.15572 | 0.15572 | 0.0 | 85.44 Neigh | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.74 Comm | 0.0063183 | 0.0063183 | 0.0063183 | 0.0 | 3.47 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.03 Modify | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.11 Other | | 0.0186 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 54320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54320 -389.46886 -389.46886 -16.963318 -14.569671 1.8986245 -38.218907 -389.46886 0 54400 -389.46888 -389.46888 -0.7300952 -0.57434222 -0.83922791 -0.77671546 -389.46888 0 54500 -389.46888 -389.46888 -0.026250356 -0.031513877 -0.023994292 -0.023242899 -389.46888 0 54600 -389.46888 -389.46888 -0.0041064466 0.0078794478 -0.015568109 -0.0046306785 -389.46888 0 54700 -389.46888 -389.46888 -0.00034504812 -0.00071622293 -0.00087211965 0.00055319821 -389.46888 0 54800 -389.46888 -389.46888 -2.221583e-06 3.3572223e-06 -1.1613498e-05 1.5915267e-06 -389.46888 0 54900 -389.46888 -389.46888 7.7394558e-07 6.9911632e-07 9.0230654e-07 7.2041388e-07 -389.46888 0 54980 -389.46888 -389.46888 6.2798789e-09 5.0553681e-09 4.6790354e-09 9.1052332e-09 -389.46888 0 Loop time of 0.444167 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 = -389.468862388 -389.468876235 -389.468876235 Force two-norm initial, final = 0.0492645 1.56269e-11 Force max component initial, final = 0.0454473 1.08275e-11 Final line search alpha, max atom move = 1 1.08275e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38264 | 0.38264 | 0.38264 | 0.0 | 86.15 Neigh | 0.0021367 | 0.0021367 | 0.0021367 | 0.0 | 0.48 Comm | 0.014142 | 0.014142 | 0.014142 | 0.0 | 3.18 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.13 Other | | 0.04457 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54980 -389.4668 -389.4668 -15.465606 -13.864348 2.6046729 -35.137143 -389.4668 0 55000 -389.46681 -389.46681 -0.87464154 -1.4676482 -3.2837593 2.1274829 -389.46681 0 55100 -389.46681 -389.46681 0.31313488 0.27916567 -0.19764373 0.85788271 -389.46681 0 55200 -389.46681 -389.46681 0.13370379 0.065745105 0.15719714 0.17816912 -389.46681 0 55300 -389.46681 -389.46681 0.20547681 0.08090886 0.41596639 0.11955517 -389.46681 0 55400 -389.46681 -389.46681 -0.04222279 -0.074318266 -0.034272721 -0.018077384 -389.46681 0 55500 -389.46681 -389.46681 -0.00056807558 0.00026576314 -0.00039725539 -0.0015727345 -389.46681 0 55517 -389.46681 -389.46681 0.0030894673 0.0036943493 0.0033823793 0.0021916731 -389.46681 0 Loop time of 0.385353 on 1 procs for 537 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 = -389.466795454 -389.466807506 -389.466807506 Force two-norm initial, final = 0.0455976 6.50921e-06 Force max component initial, final = 0.0417815 4.39286e-06 Final line search alpha, max atom move = 1 4.39286e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33033 | 0.33033 | 0.33033 | 0.0 | 85.72 Neigh | 0.0030973 | 0.0030973 | 0.0030973 | 0.0 | 0.80 Comm | 0.011924 | 0.011924 | 0.011924 | 0.0 | 3.09 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.12 Other | | 0.0394 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55517 -389.46452 -389.46452 -13.990522 -13.034643 3.245175 -32.182097 -389.46452 0 55600 -389.46453 -389.46453 -0.081016131 -0.053011399 -0.095593039 -0.094443955 -389.46453 0 55700 -389.46453 -389.46453 -0.062573597 0.0092547863 -0.097703002 -0.099272577 -389.46453 0 55800 -389.46453 -389.46453 -0.064077388 -0.041704315 -0.16322354 0.012695692 -389.46453 0 55900 -389.46453 -389.46453 0.0076705271 0.0062292276 0.0072702609 0.0095120928 -389.46453 0 56000 -389.46453 -389.46453 -0.0012906002 -0.0020224456 -0.0015795471 -0.00026980777 -389.46453 0 56100 -389.46453 -389.46453 -9.3868597e-07 3.1148783e-05 -1.6398958e-05 -1.7565883e-05 -389.46453 0 56200 -389.46453 -389.46453 -2.2818402e-05 -2.1708929e-05 -2.9433817e-05 -1.7312459e-05 -389.46453 0 56230 -389.46453 -389.46453 1.0156456e-06 9.478743e-07 1.1132706e-06 9.8579205e-07 -389.46453 0 Loop time of 0.496917 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464520437 -389.464530974 -389.464530974 Force two-norm initial, final = 0.042048 2.12587e-09 Force max component initial, final = 0.0382667 1.32369e-09 Final line search alpha, max atom move = 1 1.32369e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4291 | 0.4291 | 0.4291 | 0.0 | 86.35 Neigh | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.25 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 3.03 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.13 Other | | 0.05072 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 56230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56230 -389.46206 -389.46206 -13.107252 -13.230058 3.6403283 -29.732027 -389.46206 0 56300 -389.46207 -389.46207 -0.84885151 -0.86201842 -0.70954133 -0.97499478 -389.46207 0 56400 -389.46207 -389.46207 -0.10895802 0.014753954 -0.28279955 -0.05882846 -389.46207 0 56500 -389.46207 -389.46207 0.0022864986 -0.13820672 0.065804898 0.079261322 -389.46207 0 56600 -389.46207 -389.46207 -0.020500735 -0.091696385 0.074948002 -0.044753821 -389.46207 0 56700 -389.46207 -389.46207 -2.0546756e-05 -7.0065526e-05 2.4874321e-06 5.9378271e-06 -389.46207 0 56800 -389.46207 -389.46207 8.8732038e-07 -9.4847691e-07 6.9663066e-07 2.9138074e-06 -389.46207 0 56900 -389.46207 -389.46207 9.0652686e-08 4.9919074e-07 -1.7768505e-07 -4.9547639e-08 -389.46207 0 56959 -389.46207 -389.46207 1.0727811e-09 -8.1010218e-10 4.6945834e-10 3.5589872e-09 -389.46207 0 Loop time of 0.477949 on 1 procs for 729 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 = -389.462060955 -389.462070347 -389.462070347 Force two-norm initial, final = 0.0395206 9.80122e-12 Force max component initial, final = 0.0353525 4.23183e-12 Final line search alpha, max atom move = 1 4.23183e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4152 | 0.4152 | 0.4152 | 0.0 | 86.87 Neigh | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.25 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 2.99 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.13 Other | | 0.0465 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 56959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56959 -389.45943 -389.45943 -13.106109 -15.095432 3.7395519 -27.962445 -389.45943 0 57000 -389.45944 -389.45944 0.41404353 0.47018326 0.33879034 0.43315698 -389.45944 0 57100 -389.45944 -389.45944 0.21763611 -0.045166411 0.34929416 0.34878059 -389.45944 0 57200 -389.45944 -389.45944 0.046127261 0.069470124 -0.033507284 0.10241894 -389.45944 0 57300 -389.45944 -389.45944 0.01233614 0.01008408 0.018296667 0.008627674 -389.45944 0 57364 -389.45944 -389.45944 0.002131695 0.0029694253 0.0015021738 0.0019234858 -389.45944 0 Loop time of 0.275108 on 1 procs for 405 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 = -389.459434384 -389.459443005 -389.459443005 Force two-norm initial, final = 0.0386141 5.13084e-06 Force max component initial, final = 0.0332477 3.53066e-06 Final line search alpha, max atom move = 1 3.53066e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23712 | 0.23712 | 0.23712 | 0.0 | 86.19 Neigh | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.45 Comm | 0.0082667 | 0.0082667 | 0.0082667 | 0.0 | 3.00 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.12 Other | | 0.02807 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 57364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57364 -389.45666 -389.45666 -13.160951 -16.910887 3.7471423 -26.319107 -389.45666 0 57400 -389.45666 -389.45666 -0.50347437 -0.33547206 -4.2789965 3.1040455 -389.45666 0 57500 -389.45666 -389.45666 0.026696552 0.11292917 0.016169184 -0.049008701 -389.45666 0 57597 -389.45666 -389.45666 9.2565122e-06 5.5466935e-05 -0.00023502062 0.00020732322 -389.45666 0 Loop time of 0.161109 on 1 procs for 233 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 = -389.456655759 -389.456663714 -389.456663714 Force two-norm initial, final = 0.0380147 9.9168e-07 Force max component initial, final = 0.0312931 2.79425e-07 Final line search alpha, max atom move = 1 2.79425e-07 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13943 | 0.13943 | 0.13943 | 0.0 | 86.55 Neigh | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.38 Comm | 0.0047777 | 0.0047777 | 0.0047777 | 0.0 | 2.97 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.12 Other | | 0.01604 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 57597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57597 -389.45374 -389.45374 -13.319045 -18.76701 3.649854 -24.839978 -389.45374 0 57600 -389.45374 -389.45374 6.0107916 8.229648 0.096248626 9.7064782 -389.45374 0 57700 -389.45375 -389.45375 -0.0073332571 0.57456357 -0.27219296 -0.32437037 -389.45375 0 57800 -389.45375 -389.45375 0.029463651 0.091184132 -0.13161716 0.12882398 -389.45375 0 57900 -389.45375 -389.45375 0.1055167 0.016157085 0.21807479 0.082318235 -389.45375 0 58000 -389.45375 -389.45375 -0.0046271917 0.00096576315 -0.023058047 0.0082107091 -389.45375 0 58100 -389.45375 -389.45375 -0.00017314924 -0.00082950982 0.0017129028 -0.0014028407 -389.45375 0 58111 -389.45375 -389.45375 0.00091675478 0.00066691652 0.0009946237 0.0010887241 -389.45375 0 Loop time of 0.375764 on 1 procs for 514 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45374075 -389.453748146 -389.453748146 Force two-norm initial, final = 0.0378004 2.1614e-06 Force max component initial, final = 0.0295339 1.29446e-06 Final line search alpha, max atom move = 1 1.29446e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32362 | 0.32362 | 0.32362 | 0.0 | 86.12 Neigh | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.16 Comm | 0.01126 | 0.01126 | 0.01126 | 0.0 | 3.00 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.13 Other | | 0.03969 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 58111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58111 -389.45071 -389.45071 -13.532155 -20.573838 3.467212 -23.489838 -389.45071 0 58200 -389.45071 -389.45071 -1.5908058 -2.820726 -1.7906468 -0.16104475 -389.45071 0 58300 -389.45071 -389.45071 -0.21145323 -0.30818965 -0.32848679 0.0023167459 -389.45071 0 58400 -389.45071 -389.45071 -0.018539302 -0.030548937 -0.021283506 -0.0037854613 -389.45071 0 58500 -389.45071 -389.45071 0.0039942139 0.0014824694 0.0095863502 0.00091382224 -389.45071 0 58600 -389.45071 -389.45071 1.5302718e-05 2.2335148e-05 -8.2456e-06 3.1818607e-05 -389.45071 0 58700 -389.45071 -389.45071 7.1341099e-09 -9.6487892e-07 1.0331452e-07 8.8296673e-07 -389.45071 0 58800 -389.45071 -389.45071 1.1674629e-07 1.6153413e-07 1.2379253e-07 6.4912214e-08 -389.45071 0 58863 -389.45071 -389.45071 -8.9590908e-09 -1.1281397e-08 -7.7951891e-09 -7.8006869e-09 -389.45071 0 Loop time of 0.516341 on 1 procs for 752 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 = -389.450705682 -389.4507126 -389.4507126 Force two-norm initial, final = 0.0378623 2.11701e-11 Force max component initial, final = 0.027928 1.34129e-11 Final line search alpha, max atom move = 1 1.34129e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44658 | 0.44658 | 0.44658 | 0.0 | 86.49 Neigh | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.12 Comm | 0.015918 | 0.015918 | 0.015918 | 0.0 | 3.08 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.13 Other | | 0.05244 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 58863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58863 -389.44757 -389.44757 -13.809851 -22.355698 3.1938969 -22.267751 -389.44757 0 58900 -389.44757 -389.44757 -0.10654276 0.072122934 0.7227514 -1.1145026 -389.44757 0 59000 -389.44757 -389.44757 -0.0093975894 -0.0091997432 -0.0098471469 -0.0091458781 -389.44757 0 59100 -389.44757 -389.44757 -0.0020085659 -0.0020494597 -0.0016933255 -0.0022829124 -389.44757 0 59200 -389.44757 -389.44757 -2.0137372e-06 5.5312359e-05 -2.2939532e-05 -3.8414039e-05 -389.44757 0 59300 -389.44757 -389.44757 -1.3973773e-07 -1.2627386e-07 -1.6817534e-07 -1.24764e-07 -389.44757 0 59353 -389.44757 -389.44757 4.376946e-09 5.4085658e-09 5.4352325e-09 2.2870396e-09 -389.44757 0 Loop time of 0.360118 on 1 procs for 490 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 = -389.447567546 -389.447574057 -389.447574057 Force two-norm initial, final = 0.0381902 1.32023e-11 Force max component initial, final = 0.0265791 6.46178e-12 Final line search alpha, max atom move = 1 6.46178e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30988 | 0.30988 | 0.30988 | 0.0 | 86.05 Neigh | 0.0020607 | 0.0020607 | 0.0020607 | 0.0 | 0.57 Comm | 0.010821 | 0.010821 | 0.010821 | 0.0 | 3.00 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.13 Other | | 0.03681 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 59353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59353 -389.44434 -389.44434 -14.150248 -24.11342 2.849004 -21.18633 -389.44434 0 59400 -389.44435 -389.44435 -0.69157151 -0.85474744 -0.68399859 -0.53596849 -389.44435 0 59500 -389.44435 -389.44435 -0.0052512312 0.0061823265 -0.014780082 -0.0071559385 -389.44435 0 59600 -389.44435 -389.44435 -0.0031037638 0.0087396427 -0.024753733 0.0067027994 -389.44435 0 59700 -389.44435 -389.44435 0.004742943 0.0039129852 0.0054891421 0.0048267017 -389.44435 0 59800 -389.44435 -389.44435 3.6170702e-05 3.4910168e-05 3.5453912e-05 3.8148028e-05 -389.44435 0 59820 -389.44435 -389.44435 -0.00017987291 -0.00019140261 -0.00022354527 -0.00012467085 -389.44435 0 Loop time of 0.325535 on 1 procs for 467 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444343777 -389.444349951 -389.444349951 Force two-norm initial, final = 0.0387703 3.80324e-07 Force max component initial, final = 0.0286683 2.65761e-07 Final line search alpha, max atom move = 1 2.65761e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28184 | 0.28184 | 0.28184 | 0.0 | 86.58 Neigh | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.19 Comm | 0.0095992 | 0.0095992 | 0.0095992 | 0.0 | 2.95 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.13 Other | | 0.03298 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 59820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59820 -389.44105 -389.44105 -14.55826 -25.855374 2.3740843 -20.193491 -389.44105 0 59900 -389.44106 -389.44106 0.77335551 0.10281937 0.90094459 1.3163026 -389.44106 0 60000 -389.44106 -389.44106 0.16608178 0.064959919 0.29799694 0.13528849 -389.44106 0 60100 -389.44106 -389.44106 0.13909445 0.030994944 0.1978557 0.18843271 -389.44106 0 60200 -389.44106 -389.44106 -0.010290449 -0.053415795 0.18795459 -0.16541015 -389.44106 0 60300 -389.44106 -389.44106 -1.8972712e-05 -0.00045570813 0.000144209 0.00025458099 -389.44106 0 60400 -389.44106 -389.44106 1.2491467e-05 -2.2454802e-05 2.9725644e-05 3.020356e-05 -389.44106 0 60500 -389.44106 -389.44106 5.2897755e-08 -6.6170901e-07 2.0903338e-07 6.1136889e-07 -389.44106 0 60600 -389.44106 -389.44106 2.4840116e-08 1.6487387e-08 3.5541032e-08 2.2491928e-08 -389.44106 0 60627 -389.44106 -389.44106 2.9890333e-09 1.4936022e-10 1.1095498e-09 7.7081898e-09 -389.44106 0 Loop time of 0.556908 on 1 procs for 807 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441052571 -389.441058454 -389.441058454 Force two-norm initial, final = 0.0395382 9.52679e-12 Force max component initial, final = 0.0307387 9.16399e-12 Final line search alpha, max atom move = 1 9.16399e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48263 | 0.48263 | 0.48263 | 0.0 | 86.66 Neigh | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.11 Comm | 0.016872 | 0.016872 | 0.016872 | 0.0 | 3.03 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.13 Other | | 0.05591 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 60627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60627 -389.43771 -389.43771 -15.37905 -27.978507 1.695131 -19.853775 -389.43771 0 60700 -389.43772 -389.43772 -0.81108625 0.39093795 -1.343421 -1.4807757 -389.43772 0 60800 -389.43772 -389.43772 -0.43493345 -0.63266922 -0.24660236 -0.42552877 -389.43772 0 60900 -389.43772 -389.43772 -0.064110146 -0.044321752 -0.099021344 -0.048987341 -389.43772 0 61000 -389.43772 -389.43772 0.0029165221 -0.012274946 0.0069088969 0.014115615 -389.43772 0 61068 -389.43772 -389.43772 -0.0032920361 -0.003191408 -0.0066445364 -4.0163905e-05 -389.43772 0 Loop time of 0.309663 on 1 procs for 441 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 = -389.437712509 -389.437718302 -389.437718302 Force two-norm initial, final = 0.0412408 8.8071e-06 Force max component initial, final = 0.0332621 7.899e-06 Final line search alpha, max atom move = 1 7.899e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26842 | 0.26842 | 0.26842 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009217 | 0.009217 | 0.009217 | 0.0 | 2.98 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.13 Other | | 0.03153 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 61068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61068 -389.43434 -389.43434 -16.533157 -30.390522 0.90826343 -20.117213 -389.43434 0 61100 -389.43435 -389.43435 -1.6164154 -0.84080548 -4.5658003 0.55735972 -389.43435 0 61200 -389.43435 -389.43435 -0.26110259 -0.43262638 -0.164024 -0.18665738 -389.43435 0 61300 -389.43435 -389.43435 -0.043731601 -0.06330023 -0.029457474 -0.038437101 -389.43435 0 61400 -389.43435 -389.43435 -0.02068397 -0.016019544 -0.036420684 -0.009611683 -389.43435 0 61453 -389.43435 -389.43435 0.011859488 0.0098528384 0.012646993 0.013078634 -389.43435 0 Loop time of 0.255824 on 1 procs for 385 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434339916 -389.434345825 -389.434345825 Force two-norm initial, final = 0.0437223 2.61095e-05 Force max component initial, final = 0.0361289 1.5548e-05 Final line search alpha, max atom move = 1 1.5548e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2228 | 0.2228 | 0.2228 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007592 | 0.007592 | 0.007592 | 0.0 | 2.97 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.12 Other | | 0.02503 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 61453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61453 -389.43095 -389.43095 -17.777829 -32.825686 0.048763927 -20.556565 -389.43095 0 61500 -389.43096 -389.43096 1.3244171 3.2475618 -1.1706167 1.8963064 -389.43096 0 61600 -389.43096 -389.43096 0.004275309 0.010602794 -0.01766882 0.019891953 -389.43096 0 61700 -389.43096 -389.43096 0.036171705 0.040981144 0.054183448 0.013350522 -389.43096 0 61800 -389.43096 -389.43096 0.00043181335 0.0032023725 0.00051708882 -0.0024240212 -389.43096 0 61900 -389.43096 -389.43096 5.5061857e-06 1.7325252e-05 1.2430578e-05 -1.3237272e-05 -389.43096 0 62000 -389.43096 -389.43096 -2.6882509e-08 3.989407e-07 -1.6097447e-07 -3.1861376e-07 -389.43096 0 62100 -389.43096 -389.43096 -1.5599546e-09 -1.8197538e-08 -1.5141094e-09 1.5031783e-08 -389.43096 0 62199 -389.43096 -389.43096 4.7780111e-09 6.5410826e-09 1.8778982e-09 5.9150524e-09 -389.43096 0 Loop time of 0.509747 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430950338 -389.430956466 -389.430956466 Force two-norm initial, final = 0.0464099 1.21918e-11 Force max component initial, final = 0.039023 7.77607e-12 Final line search alpha, max atom move = 1 7.77607e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44154 | 0.44154 | 0.44154 | 0.0 | 86.62 Neigh | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.12 Comm | 0.015311 | 0.015311 | 0.015311 | 0.0 | 3.00 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.13 Other | | 0.05152 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 62199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62199 -389.42756 -389.42756 -19.11578 -35.290111 -0.92318258 -21.134047 -389.42756 0 62200 -389.42756 -389.42756 6.0619725 -3.7669077 17.991807 3.9610184 -389.42756 0 62300 -389.42757 -389.42757 0.0087318603 -0.040880549 0.016140195 0.050935935 -389.42757 0 62400 -389.42757 -389.42757 0.0047724245 -0.0028968821 0.0033659414 0.013848214 -389.42757 0 62500 -389.42757 -389.42757 4.7542738e-05 -0.0002521503 -0.0012858617 0.0016806403 -389.42757 0 62509 -389.42757 -389.42757 -0.00067882757 -0.0013154807 -0.00064027459 -8.0727443e-05 -389.42757 0 Loop time of 0.214388 on 1 procs for 310 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 = -389.427559548 -389.427565977 -389.427565977 Force two-norm initial, final = 0.0492707 1.81756e-06 Force max component initial, final = 0.0419517 1.56381e-06 Final line search alpha, max atom move = 1 1.56381e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.186 | 0.186 | 0.186 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064328 | 0.0064328 | 0.0064328 | 0.0 | 3.00 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.14 Other | | 0.02159 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 62509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62509 -389.42418 -389.42418 -20.457752 -37.677653 -1.9533776 -21.742227 -389.42418 0 62600 -389.42419 -389.42419 -0.23198559 -0.21848044 -0.30122785 -0.1762485 -389.42419 0 62700 -389.42419 -389.42419 0.00037573421 0.0007563862 -0.00017991931 0.00055073574 -389.42419 0 62800 -389.42419 -389.42419 5.254652e-05 0.00032964016 -0.00085539231 0.00068339171 -389.42419 0 62811 -389.42419 -389.42419 -7.511851e-06 -2.0618198e-05 -1.4414589e-05 1.2497234e-05 -389.42419 0 Loop time of 0.189312 on 1 procs for 302 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424183587 -389.424190372 -389.424190372 Force two-norm initial, final = 0.0521221 1.0504e-07 Force max component initial, final = 0.0447888 2.5571e-08 Final line search alpha, max atom move = 1 2.5571e-08 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1653 | 0.1653 | 0.1653 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056009 | 0.0056009 | 0.0056009 | 0.0 | 2.96 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.13 Other | | 0.01813 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 62811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62811 -389.42083 -389.42083 -20.991922 -38.510581 -3.0332144 -21.43197 -389.42083 0 62900 -389.42084 -389.42084 -0.0012133485 -0.30115185 0.20461809 0.092893713 -389.42084 0 63000 -389.42084 -389.42084 0.0067604056 0.02200281 0.0061588666 -0.0078804597 -389.42084 0 63100 -389.42084 -389.42084 -0.0017041282 0.0023768146 -0.00042578685 -0.0070634123 -389.42084 0 63200 -389.42084 -389.42084 3.8721556e-05 6.9465448e-05 -9.7084015e-06 5.6407621e-05 -389.42084 0 63252 -389.42084 -389.42084 1.0285445e-05 1.3709234e-05 1.2057176e-05 5.0899233e-06 -389.42084 0 Loop time of 0.308204 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420833803 -389.42084051 -389.42084051 Force two-norm initial, final = 0.0528699 4.06687e-08 Force max component initial, final = 0.0457776 1.62964e-08 Final line search alpha, max atom move = 1 1.62964e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26702 | 0.26702 | 0.26702 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092657 | 0.0092657 | 0.0092657 | 0.0 | 3.01 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.14 Other | | 0.0314 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 63252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63252 -389.41751 -389.41751 -21.021919 -38.338174 -4.1496874 -20.577897 -389.41751 0 63300 -389.41752 -389.41752 -0.041076578 -0.049798614 -0.042047886 -0.031383236 -389.41752 0 63400 -389.41752 -389.41752 -0.0030437479 -0.0021787583 0.045916248 -0.052868733 -389.41752 0 63500 -389.41752 -389.41752 -0.0033749112 -0.0031282067 0.0051101754 -0.012106702 -389.41752 0 63600 -389.41752 -389.41752 -0.0014728096 -0.0014965204 -0.0005342933 -0.0023876153 -389.41752 0 63617 -389.41752 -389.41752 0.0024852336 0.0039718485 0.00044875048 0.0030351019 -389.41752 0 Loop time of 0.246789 on 1 procs for 365 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417509273 -389.417515649 -389.417515649 Force two-norm initial, final = 0.0523074 6.00434e-06 Force max component initial, final = 0.0455714 4.72127e-06 Final line search alpha, max atom move = 1 4.72127e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2144 | 0.2144 | 0.2144 | 0.0 | 86.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074451 | 0.0074451 | 0.0074451 | 0.0 | 3.02 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.12 Other | | 0.02458 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 63617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63617 -389.41421 -389.41421 -21.158333 -38.223593 -5.3225828 -19.928823 -389.41421 0 63700 -389.41421 -389.41421 0.086828973 -0.27910379 0.61021629 -0.070625578 -389.41421 0 63800 -389.41421 -389.41421 -0.01779749 -0.019966095 -0.016342787 -0.017083587 -389.41421 0 63900 -389.41421 -389.41421 -1.8206644e-05 0.00010416416 -3.7650312e-05 -0.00012113378 -389.41421 0 63999 -389.41421 -389.41421 -7.9146276e-08 6.6756319e-06 -1.6683325e-06 -5.2447382e-06 -389.41421 0 Loop time of 0.267631 on 1 procs for 382 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414207829 -389.414213964 -389.414213964 Force two-norm initial, final = 0.0519765 1.0449e-08 Force max component initial, final = 0.045434 7.93499e-09 Final line search alpha, max atom move = 1 7.93499e-09 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23213 | 0.23213 | 0.23213 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080998 | 0.0080998 | 0.0080998 | 0.0 | 3.03 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.13 Other | | 0.027 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 63999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63999 -389.41093 -389.41093 -21.395173 -38.134585 -6.5618347 -19.489098 -389.41093 0 64000 -389.41093 -389.41093 4.548702 -6.0994261 14.872326 4.8732058 -389.41093 0 64100 -389.41093 -389.41093 -0.22600242 -0.39585992 0.041648267 -0.3237956 -389.41093 0 64143 -389.41093 -389.41093 -0.014020473 -0.021108463 -0.011583507 -0.0093694492 -389.41093 0 Loop time of 0.120903 on 1 procs for 144 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410927904 -389.410933872 -389.410933872 Force two-norm initial, final = 0.0518454 3.89503e-05 Force max component initial, final = 0.045327 2.50899e-05 Final line search alpha, max atom move = 1 2.50899e-05 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10426 | 0.10426 | 0.10426 | 0.0 | 86.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037267 | 0.0037267 | 0.0037267 | 0.0 | 3.08 Output | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.02 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.13 Other | | 0.01273 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 64143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64143 -389.40767 -389.40767 -21.666112 -37.988329 -7.8393808 -19.170626 -389.40767 0 64200 -389.40767 -389.40767 -0.63241107 -0.49785837 -0.95816718 -0.44120765 -389.40767 0 64300 -389.40767 -389.40767 -0.12313155 -0.20942618 -0.14728251 -0.012685961 -389.40767 0 64400 -389.40767 -389.40767 -0.10427052 -0.2353173 0.03254083 -0.11003508 -389.40767 0 64500 -389.40767 -389.40767 -0.028024256 -0.052857652 -0.033354957 0.0021398402 -389.40767 0 64555 -389.40767 -389.40767 0.021440734 0.024791014 0.015200201 0.024330987 -389.40767 0 Loop time of 0.272163 on 1 procs for 412 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 = -389.407668298 -389.407674132 -389.407674132 Force two-norm initial, final = 0.0517747 4.51384e-05 Force max component initial, final = 0.0451519 2.94662e-05 Final line search alpha, max atom move = 1 2.94662e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23594 | 0.23594 | 0.23594 | 0.0 | 86.69 Neigh | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.45 Comm | 0.0081978 | 0.0081978 | 0.0081978 | 0.0 | 3.01 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.12 Other | | 0.02638 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 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 : 64555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64555 -389.40443 -389.40443 -21.92149 -37.811353 -9.0861674 -18.866949 -389.40443 0 64600 -389.40443 -389.40443 1.7438014 2.4032483 -0.33081111 3.1589669 -389.40443 0 64700 -389.40443 -389.40443 -0.10963977 -0.077273954 -0.098503671 -0.1531417 -389.40443 0 64800 -389.40443 -389.40443 -0.062193036 -0.091522584 -0.077411022 -0.017645503 -389.40443 0 64900 -389.40443 -389.40443 -0.051849241 -0.14563443 0.0097976642 -0.019710955 -389.40443 0 64991 -389.40443 -389.40443 -0.0037938815 -0.0071289735 -0.0021404063 -0.0021122649 -389.40443 0 Loop time of 0.298909 on 1 procs for 436 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404427588 -389.404433283 -389.404433283 Force two-norm initial, final = 0.0517196 9.8543e-06 Force max component initial, final = 0.0449403 8.47315e-06 Final line search alpha, max atom move = 1 8.47315e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25911 | 0.25911 | 0.25911 | 0.0 | 86.69 Neigh | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.22 Comm | 0.0089424 | 0.0089424 | 0.0089424 | 0.0 | 2.99 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.13 Other | | 0.02976 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 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 : 64991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64991 -389.40121 -389.40121 -21.099534 -35.288884 -10.101777 -17.90794 -389.40121 0 65000 -389.40121 -389.40121 -5.7716234 1.6693067 -12.053061 -6.9311158 -389.40121 0 65100 -389.40121 -389.40121 0.066306853 0.14009626 0.10126245 -0.042438151 -389.40121 0 65200 -389.40121 -389.40121 0.20861924 0.24089809 0.20121917 0.18374046 -389.40121 0 65300 -389.40121 -389.40121 0.04352628 0.067099782 0.0096022841 0.053876774 -389.40121 0 65400 -389.40121 -389.40121 0.049617053 0.060409274 0.044576049 0.043865836 -389.40121 0 65500 -389.40121 -389.40121 0.00028594833 -0.0028012546 0.0014128977 0.0022462019 -389.40121 0 65600 -389.40121 -389.40121 -3.8501683e-07 -7.1935582e-07 -2.7089407e-06 2.273246e-06 -389.40121 0 65700 -389.40121 -389.40121 7.0754192e-09 -2.7606306e-07 7.3802653e-07 -4.4073721e-07 -389.40121 0 65775 -389.40121 -389.40121 6.5123571e-09 8.8311836e-09 1.1714444e-08 -1.0085567e-09 -389.40121 0 Loop time of 0.540927 on 1 procs for 784 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 = -389.401208616 -389.401213824 -389.401213824 Force two-norm initial, final = 0.0488882 2.88154e-11 Force max component initial, final = 0.0419411 1.39222e-11 Final line search alpha, max atom move = 1 1.39222e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46916 | 0.46916 | 0.46916 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016087 | 0.016087 | 0.016087 | 0.0 | 2.97 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.13 Other | | 0.05481 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 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 : 65775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65775 -389.39802 -389.39802 -19.506932 -31.230331 -10.886746 -16.403717 -389.39802 0 65800 -389.39803 -389.39803 1.2995215 0.57144146 1.3991185 1.9280047 -389.39803 0 65900 -389.39803 -389.39803 0.025824561 0.022123996 0.012442395 0.042907291 -389.39803 0 66000 -389.39803 -389.39803 -0.00059758094 -0.002300991 -0.0067657735 0.0072740216 -389.39803 0 66100 -389.39803 -389.39803 -1.4744118e-06 -8.0328866e-06 -8.5555735e-07 4.4652087e-06 -389.39803 0 66200 -389.39803 -389.39803 -2.5950744e-08 1.5965584e-07 -9.3667272e-07 6.9916464e-07 -389.39803 0 66231 -389.39803 -389.39803 -1.2655876e-07 2.0084892e-07 -1.3032397e-07 -4.5020124e-07 -389.39803 0 Loop time of 0.312609 on 1 procs for 456 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 = -389.398023057 -389.398027592 -389.398027592 Force two-norm initial, final = 0.0442263 6.46377e-10 Force max component initial, final = 0.0371165 5.35042e-10 Final line search alpha, max atom move = 1 5.35042e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27119 | 0.27119 | 0.27119 | 0.0 | 86.75 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.24 Comm | 0.0093093 | 0.0093093 | 0.0093093 | 0.0 | 2.98 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.13 Other | | 0.03089 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 66231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66231 -389.39488 -389.39488 -17.859672 -27.118756 -11.642966 -14.817295 -389.39488 0 66300 -389.39489 -389.39489 0.70857177 0.92106804 0.84752607 0.35712119 -389.39489 0 66400 -389.39489 -389.39489 -0.0006029713 0.00011913362 0.00021867118 -0.0021467187 -389.39489 0 66500 -389.39489 -389.39489 8.9109898e-06 2.2912259e-05 6.1463998e-06 -2.3256895e-06 -389.39489 0 66600 -389.39489 -389.39489 8.0269341e-08 4.876456e-06 -6.3040431e-06 1.6683951e-06 -389.39489 0 66700 -389.39489 -389.39489 -1.2338233e-08 -7.5135106e-09 -2.1949449e-08 -7.5517398e-09 -389.39489 0 66800 -389.39489 -389.39489 4.7004281e-09 4.8477593e-09 4.3565482e-09 4.896977e-09 -389.39489 0 66900 -389.39489 -389.39489 -1.295858e-09 -2.3244063e-11 -1.9900328e-09 -1.8742971e-09 -389.39489 0 66916 -389.39489 -389.39489 -4.1273636e-09 -6.0902598e-09 -7.357759e-10 -5.5560551e-09 -389.39489 0 Loop time of 0.493949 on 1 procs for 685 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 = -389.394884491 -389.394888411 -389.394888411 Force two-norm initial, final = 0.0396016 1.08627e-11 Force max component initial, final = 0.0322292 7.23797e-12 Final line search alpha, max atom move = 1 7.23797e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42567 | 0.42567 | 0.42567 | 0.0 | 86.18 Neigh | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 0.38 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 3.03 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.13 Other | | 0.05067 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 66916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66916 -389.39181 -389.39181 -16.112694 -22.843245 -12.340128 -13.15471 -389.39181 0 67000 -389.39181 -389.39181 -0.00079408641 0.080121603 -0.2202083 0.13770444 -389.39181 0 67100 -389.39181 -389.39181 0.05795649 0.070890883 0.065434604 0.037543982 -389.39181 0 67172 -389.39181 -389.39181 0.00032107381 0.0047272556 -0.0038781901 0.00011415597 -389.39181 0 Loop time of 0.18262 on 1 procs for 256 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391806931 -389.391810298 -389.391810298 Force two-norm initial, final = 0.0349542 1.28442e-05 Force max component initial, final = 0.0271474 5.61797e-06 Final line search alpha, max atom move = 1 5.61797e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15755 | 0.15755 | 0.15755 | 0.0 | 86.27 Neigh | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.50 Comm | 0.0054667 | 0.0054667 | 0.0054667 | 0.0 | 2.99 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.14 Other | | 0.0184 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 67172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67172 -389.3888 -389.3888 -14.298198 -18.426483 -12.996544 -11.471567 -389.3888 0 67200 -389.38881 -389.38881 -0.053662244 -0.0027860522 -0.022068763 -0.13613192 -389.38881 0 67300 -389.38881 -389.38881 0.016084287 0.0088280277 0.0056909622 0.033733871 -389.38881 0 67400 -389.38881 -389.38881 -0.0001861883 0.0029768914 0.0095454582 -0.013080915 -389.38881 0 67500 -389.38881 -389.38881 -0.019666061 -0.024161902 0.001235183 -0.036071463 -389.38881 0 67600 -389.38881 -389.38881 -9.7129253e-05 0.00019222768 1.5419355e-05 -0.00049903479 -389.38881 0 67700 -389.38881 -389.38881 2.8586191e-06 -2.615618e-05 9.280383e-05 -5.8071792e-05 -389.38881 0 67728 -389.38881 -389.38881 -7.6224839e-07 -8.4100099e-07 -8.9393192e-07 -5.5181225e-07 -389.38881 0 Loop time of 0.375963 on 1 procs for 556 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 = -389.388804953 -389.388807849 -389.388807849 Force two-norm initial, final = 0.0304448 2.82804e-09 Force max component initial, final = 0.021898 1.06233e-09 Final line search alpha, max atom move = 1 1.06233e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32603 | 0.32603 | 0.32603 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011245 | 0.011245 | 0.011245 | 0.0 | 2.99 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.13 Other | | 0.03808 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 67728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67728 -389.38589 -389.38589 -12.542762 -13.957823 -13.752813 -9.9176503 -389.38589 0 67800 -389.3859 -389.3859 0.0070432619 -0.10004943 0.089432044 0.031747171 -389.3859 0 67900 -389.3859 -389.3859 0.0048198975 -0.024567507 0.028325377 0.010701823 -389.3859 0 68000 -389.3859 -389.3859 0.0028113694 0.011890608 -0.013088992 0.0096324921 -389.3859 0 68100 -389.3859 -389.3859 0.00041106614 0.00042916836 0.00037966918 0.00042436087 -389.3859 0 68159 -389.3859 -389.3859 -2.64198e-06 5.5260479e-07 -8.4258311e-05 7.5779766e-05 -389.3859 0 Loop time of 0.302884 on 1 procs for 431 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385893297 -389.385895825 -389.385895825 Force two-norm initial, final = 0.0264981 1.5736e-07 Force max component initial, final = 0.0165872 1.0013e-07 Final line search alpha, max atom move = 1 1.0013e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26265 | 0.26265 | 0.26265 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090296 | 0.0090296 | 0.0090296 | 0.0 | 2.98 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.14 Other | | 0.03072 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 68159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68159 -389.38309 -389.38309 -10.609477 -9.2306636 -14.299436 -8.2983305 -389.38309 0 68200 -389.38309 -389.38309 0.098741482 0.11244667 -0.039749387 0.22352716 -389.38309 0 68300 -389.38309 -389.38309 -0.15743076 -0.098094463 -0.25749996 -0.11669785 -389.38309 0 68400 -389.38309 -389.38309 -0.043441653 -0.089620466 0.025854318 -0.06655881 -389.38309 0 68500 -389.38309 -389.38309 0.04228925 0.0309778 0.065732692 0.030157257 -389.38309 0 68600 -389.38309 -389.38309 0.0082243571 0.016878722 0.001570109 0.0062242399 -389.38309 0 68627 -389.38309 -389.38309 -2.5049395e-05 0.0002129776 -0.00021232389 -7.5801891e-05 -389.38309 0 Loop time of 0.31437 on 1 procs for 468 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383087221 -389.383089448 -389.383089448 Force two-norm initial, final = 0.0229248 6.34338e-07 Force max component initial, final = 0.0169929 2.53092e-07 Final line search alpha, max atom move = 1 2.53092e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27269 | 0.27269 | 0.27269 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093563 | 0.0093563 | 0.0093563 | 0.0 | 2.98 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.12 Other | | 0.03186 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 68627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68627 -389.38041 -389.38041 -8.0481268 -3.8888551 -14.060776 -6.1947489 -389.38041 0 68700 -389.38041 -389.38041 0.035173176 0.028886578 0.045476551 0.0311564 -389.38041 0 68800 -389.38041 -389.38041 0.033597986 -0.016547982 0.10300038 0.014341563 -389.38041 0 68900 -389.38041 -389.38041 0.00085369419 -0.00021112459 0.0023190768 0.00045313032 -389.38041 0 69000 -389.38041 -389.38041 4.4656193e-05 -6.8308834e-05 0.00019539737 6.8800467e-06 -389.38041 0 69100 -389.38041 -389.38041 7.5245063e-08 5.5940292e-06 2.6179794e-06 -7.9862734e-06 -389.38041 0 69179 -389.38041 -389.38041 -8.8686813e-09 -2.7482323e-08 4.2086453e-10 4.5541494e-10 -389.38041 0 Loop time of 0.402105 on 1 procs for 552 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 = -389.380405084 -389.380407035 -389.380407035 Force two-norm initial, final = 0.0192892 3.29575e-11 Force max component initial, final = 0.0167091 3.26581e-11 Final line search alpha, max atom move = 1 3.26581e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34855 | 0.34855 | 0.34855 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011932 | 0.011932 | 0.011932 | 0.0 | 2.97 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.13 Other | | 0.04103 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 69179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69179 -389.37787 -389.37787 -4.7682182 2.1752864 -12.919676 -3.5602645 -389.37787 0 69200 -389.37787 -389.37787 0.15418229 0.10776404 0.19560054 0.15918229 -389.37787 0 69300 -389.37787 -389.37787 0.0081872031 -0.0051501332 0.020444623 0.0092671194 -389.37787 0 69385 -389.37787 -389.37787 -0.0010823352 -0.0020329095 0.0015102319 -0.002724328 -389.37787 0 Loop time of 0.140173 on 1 procs for 206 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377870557 -389.37787232 -389.37787232 Force two-norm initial, final = 0.0166169 6.12631e-06 Force max component initial, final = 0.0153529 3.23739e-06 Final line search alpha, max atom move = 1 3.23739e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12102 | 0.12102 | 0.12102 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052001 | 0.0052001 | 0.0052001 | 0.0 | 3.71 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.04 Modify | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.13 Other | | 0.01371 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 69385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69385 -389.37551 -389.37551 -1.4362404 8.4786806 -11.705982 -1.0814196 -389.37551 0 69400 -389.37551 -389.37551 -0.046964831 0.10528473 -0.10393736 -0.14224187 -389.37551 0 69500 -389.37551 -389.37551 2.7645716e-05 0.0011037034 -0.00074408259 -0.00027668367 -389.37551 0 69600 -389.37551 -389.37551 0.00015544352 0.00013645536 -7.1694987e-05 0.00040157017 -389.37551 0 69700 -389.37551 -389.37551 -8.1451852e-06 -6.1885246e-06 -1.3106826e-05 -5.1402048e-06 -389.37551 0 69800 -389.37551 -389.37551 3.6280442e-07 3.5292069e-07 8.9280707e-08 6.4621185e-07 -389.37551 0 69900 -389.37551 -389.37551 5.548366e-09 7.5349325e-09 8.6763002e-09 4.3386523e-10 -389.37551 0 69927 -389.37551 -389.37551 -5.5222958e-09 -5.9557056e-09 -4.3356859e-09 -6.2754959e-09 -389.37551 0 Loop time of 0.383646 on 1 procs for 542 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 = -389.375511107 -389.375512856 -389.375512856 Force two-norm initial, final = 0.0176629 1.336e-11 Force max component initial, final = 0.0139105 7.45733e-12 Final line search alpha, max atom move = 1 7.45733e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33243 | 0.33243 | 0.33243 | 0.0 | 86.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011479 | 0.011479 | 0.011479 | 0.0 | 2.99 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.13 Other | | 0.03912 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 69927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69927 -389.37335 -389.37335 1.7457705 14.890147 -10.624612 0.97177742 -389.37335 0 70000 -389.37336 -389.37336 -0.0012101045 -0.021569769 0.091746824 -0.073807369 -389.37336 0 70100 -389.37336 -389.37336 -8.8854984e-07 0.00089109377 -0.0026337365 0.0017399771 -389.37336 0 70200 -389.37336 -389.37336 0.00080223334 0.0012848631 0.00066157309 0.00046026378 -389.37336 0 70235 -389.37336 -389.37336 -0.00079239491 -0.00066667858 -0.00043623768 -0.0012742685 -389.37336 0 Loop time of 0.211604 on 1 procs for 308 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373354837 -389.373356737 -389.373356737 Force two-norm initial, final = 0.0221252 1.79341e-06 Force max component initial, final = 0.0176944 1.51425e-06 Final line search alpha, max atom move = 1 1.51425e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18256 | 0.18256 | 0.18256 | 0.0 | 86.28 Neigh | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.45 Comm | 0.0065074 | 0.0065074 | 0.0065074 | 0.0 | 3.08 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.14 Other | | 0.02123 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 70235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70235 -389.37143 -389.37143 4.8913396 21.513156 -9.4948053 2.6556684 -389.37143 0 70300 -389.37143 -389.37143 0.081797756 0.05636742 0.088579491 0.10044636 -389.37143 0 70400 -389.37143 -389.37143 -0.016505267 0.024295055 -0.015104245 -0.05870661 -389.37143 0 70500 -389.37143 -389.37143 0.0066011923 -0.0023914907 0.006026435 0.016168633 -389.37143 0 70518 -389.37143 -389.37143 0.0045791601 0.0021889474 0.0047900455 0.0067584874 -389.37143 0 Loop time of 0.179212 on 1 procs for 283 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 = -389.371431387 -389.37143358 -389.37143358 Force two-norm initial, final = 0.0284199 1.03948e-05 Force max component initial, final = 0.0255647 8.03137e-06 Final line search alpha, max atom move = 1 8.03137e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15636 | 0.15636 | 0.15636 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052752 | 0.0052752 | 0.0052752 | 0.0 | 2.94 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.13 Other | | 0.01729 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 70518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70518 -389.36977 -389.36977 8.058323 28.334077 -8.3101908 4.1510824 -389.36977 0 70600 -389.36977 -389.36977 0.062591348 -0.059013224 0.18873364 0.058053628 -389.36977 0 70683 -389.36977 -389.36977 -0.030651893 -0.060325914 -0.016544185 -0.015085582 -389.36977 0 Loop time of 0.12133 on 1 procs for 165 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 = -389.369771581 -389.369774174 -389.369774174 Force two-norm initial, final = 0.0356937 7.83758e-05 Force max component initial, final = 0.0336705 7.16858e-05 Final line search alpha, max atom move = 1 7.16858e-05 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10513 | 0.10513 | 0.10513 | 0.0 | 86.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036228 | 0.0036228 | 0.0036228 | 0.0 | 2.99 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.13 Other | | 0.0124 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14328 ave 14328 max 14328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14328 Ave neighs/atom = 123.517 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 : 70683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70683 -389.3684 -389.3684 11.700973 35.811692 -6.7358002 6.027026 -389.3684 0 70700 -389.36841 -389.36841 -0.54032019 -0.80722693 -1.4777602 0.66402652 -389.36841 0 70800 -389.36841 -389.36841 0.0152012 0.01359056 0.020222929 0.01179011 -389.36841 0 70900 -389.36841 -389.36841 -0.0019794261 -0.003735064 -0.0040456024 0.0018423882 -389.36841 0 71000 -389.36841 -389.36841 -8.7540159e-06 -7.9979414e-08 1.4345246e-05 -4.0527314e-05 -389.36841 0 71024 -389.36841 -389.36841 -2.6058169e-05 -2.2707125e-05 -4.380196e-05 -1.1665423e-05 -389.36841 0 Loop time of 0.233067 on 1 procs for 341 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 = -389.368404819 -389.36840798 -389.36840798 Force two-norm initial, final = 0.0441288 6.0605e-08 Force max component initial, final = 0.0425569 5.20542e-08 Final line search alpha, max atom move = 1 5.20542e-08 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20204 | 0.20204 | 0.20204 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071321 | 0.0071321 | 0.0071321 | 0.0 | 3.06 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.04 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.13 Other | | 0.02351 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 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 : 71024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71024 -389.36735 -389.36735 16.134023 44.51253 -4.7575914 8.6471303 -389.36735 0 71100 -389.36736 -389.36736 -0.022399518 -0.028279951 -0.023216286 -0.015702319 -389.36736 0 71200 -389.36736 -389.36736 -0.00011286341 -0.00025599183 -0.00024824579 0.00016564738 -389.36736 0 71300 -389.36736 -389.36736 3.8203162e-05 -6.3696222e-06 3.601391e-05 8.4965198e-05 -389.36736 0 71400 -389.36736 -389.36736 -9.4469823e-06 -1.0617465e-05 -8.558096e-06 -9.1653856e-06 -389.36736 0 71500 -389.36736 -389.36736 4.1025356e-09 8.0021571e-09 4.3738871e-09 -6.8437598e-11 -389.36736 0 71600 -389.36736 -389.36736 -2.611819e-08 -2.9828989e-08 -2.8197552e-08 -2.0328028e-08 -389.36736 0 71700 -389.36736 -389.36736 1.3899938e-09 5.0233115e-10 4.8799552e-09 -1.2123048e-09 -389.36736 0 71707 -389.36736 -389.36736 1.4716176e-09 1.8097106e-09 7.1612785e-10 1.8890143e-09 -389.36736 0 Loop time of 0.457657 on 1 procs for 683 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367351651 -389.367355721 -389.367355721 Force two-norm initial, final = 0.0544144 3.36746e-12 Force max component initial, final = 0.0528973 2.2449e-12 Final line search alpha, max atom move = 1 2.2449e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39746 | 0.39746 | 0.39746 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013704 | 0.013704 | 0.013704 | 0.0 | 2.99 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.15 Other | | 0.04567 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 71707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71707 -389.36663 -389.36663 20.663337 53.469943 -2.8412058 11.361274 -389.36663 0 71800 -389.36663 -389.36663 -0.042428296 -0.22243705 0.056026471 0.039125696 -389.36663 0 71900 -389.36663 -389.36663 -0.22557576 -0.3098847 -0.083505868 -0.28333671 -389.36663 0 72000 -389.36663 -389.36663 -0.017492734 -0.0095884899 -0.13651454 0.093624831 -389.36663 0 72100 -389.36663 -389.36663 0.021618343 0.029850397 0.016599946 0.018404685 -389.36663 0 72200 -389.36663 -389.36663 7.2388824e-05 0.0016385508 -0.00029712775 -0.0011242566 -389.36663 0 72300 -389.36663 -389.36663 0.00010825982 4.2968009e-05 0.00026465952 1.7151948e-05 -389.36663 0 72400 -389.36663 -389.36663 3.7087649e-07 4.8424791e-07 -2.3250236e-08 6.5163179e-07 -389.36663 0 72500 -389.36663 -389.36663 2.9263713e-08 1.9698321e-08 3.2198657e-08 3.5894161e-08 -389.36663 0 72600 -389.36663 -389.36663 1.2019962e-08 4.0242596e-08 -2.8455888e-09 -1.3371227e-09 -389.36663 0 72700 -389.36663 -389.36663 1.1653014e-09 4.5751124e-09 8.085479e-10 -1.8877562e-09 -389.36663 0 72800 -389.36663 -389.36663 -9.4659056e-09 -2.3405471e-08 -9.2905937e-10 -4.0631867e-09 -389.36663 0 72811 -389.36663 -389.36663 -1.138123e-09 -1.4637531e-09 -9.9420563e-09 7.9914404e-09 -389.36663 0 Loop time of 0.758081 on 1 procs for 1104 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 = -389.366628177 -389.366633429 -389.366633429 Force two-norm initial, final = 0.0652879 1.54999e-11 Force max component initial, final = 0.0635433 1.18158e-11 Final line search alpha, max atom move = 1 1.18158e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65621 | 0.65621 | 0.65621 | 0.0 | 86.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022724 | 0.022724 | 0.022724 | 0.0 | 3.00 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.13 Other | | 0.07799 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 72811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72811 -389.36625 -389.36625 25.227999 62.524911 -0.87627156 14.035357 -389.36625 0 72900 -389.36626 -389.36626 0.3678332 0.15973358 0.21873218 0.72503384 -389.36626 0 73000 -389.36626 -389.36626 0.16445739 0.29717677 0.30088312 -0.10468773 -389.36626 0 73100 -389.36626 -389.36626 0.10318147 0.074696326 0.16592414 0.068923928 -389.36626 0 73200 -389.36626 -389.36626 -0.028768889 -0.031366637 -0.047981687 -0.0069583445 -389.36626 0 73300 -389.36626 -389.36626 -0.01013699 -0.010817101 -0.0081673286 -0.01142654 -389.36626 0 73400 -389.36626 -389.36626 -0.0012403699 -0.0014373914 -0.0017295595 -0.00055415888 -389.36626 0 73500 -389.36626 -389.36626 -0.00019802492 0.00081375603 -0.0003592552 -0.0010485756 -389.36626 0 73600 -389.36626 -389.36626 -1.5729132e-06 -1.5695458e-06 -1.6238475e-06 -1.5253464e-06 -389.36626 0 73665 -389.36626 -389.36626 -7.9290634e-08 -9.0148049e-08 -7.9631316e-08 -6.8092536e-08 -389.36626 0 Loop time of 0.588458 on 1 procs for 854 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 = -389.366251762 -389.366258426 -389.366258426 Force two-norm initial, final = 0.0764108 1.77583e-10 Force max component initial, final = 0.0743061 1.0713e-10 Final line search alpha, max atom move = 1 1.0713e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50917 | 0.50917 | 0.50917 | 0.0 | 86.53 Neigh | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.10 Comm | 0.017667 | 0.017667 | 0.017667 | 0.0 | 3.00 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.13 Other | | 0.06008 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 73665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73665 -389.36622 -389.36622 14.266099 36.452542 -1.9706695 8.3164237 -389.36622 0 73700 -389.36622 -389.36622 1.0646935 1.7697657 1.0862518 0.33806289 -389.36622 0 73800 -389.36622 -389.36622 0.0048390493 0.017602085 0.023834311 -0.026919249 -389.36622 0 73900 -389.36622 -389.36622 0.017124707 0.010951139 0.012922179 0.027500801 -389.36622 0 74000 -389.36622 -389.36622 0.00011524186 0.0031594568 0.0041016322 -0.0069153634 -389.36622 0 74003 -389.36622 -389.36622 0.0013064167 0.0053588946 -0.0010729101 -0.00036673449 -389.36622 0 Loop time of 0.227358 on 1 procs for 338 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 = -389.366215075 -389.366218226 -389.366218226 Force two-norm initial, final = 0.0447402 1.08362e-05 Force max component initial, final = 0.0433225 6.3687e-06 Final line search alpha, max atom move = 1 6.3687e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19628 | 0.19628 | 0.19628 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069883 | 0.0069883 | 0.0069883 | 0.0 | 3.07 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.12 Other | | 0.02373 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 74003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74003 -389.36622 -389.36622 -10.703534 -21.054615 -6.062086 -4.9939006 -389.36622 0 74100 -389.36622 -389.36622 -0.0016845625 -0.0002264426 0.00033034614 -0.0051575912 -389.36622 0 74200 -389.36622 -389.36622 2.0432859e-05 0.00011440515 8.6351485e-05 -0.00013945806 -389.36622 0 74263 -389.36622 -389.36622 -4.3101039e-05 -6.7892331e-05 -3.0637177e-05 -3.0773609e-05 -389.36622 0 Loop time of 0.183228 on 1 procs for 260 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 = -389.366220565 -389.366222772 -389.366222772 Force two-norm initial, final = 0.0270833 1.50488e-07 Force max component initial, final = 0.025023 8.06896e-08 Final line search alpha, max atom move = 1 8.06896e-08 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15887 | 0.15887 | 0.15887 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055437 | 0.0055437 | 0.0055437 | 0.0 | 3.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.14 Other | | 0.01851 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 74263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74263 -389.36619 -389.36619 -8.5467818 -17.154712 -4.8651913 -3.6204425 -389.36619 0 74300 -389.36619 -389.36619 0.040372729 0.12385775 0.14783013 -0.15056969 -389.36619 0 74346 -389.36619 -389.36619 -0.030561458 -0.026474046 -0.038544811 -0.026665518 -389.36619 0 Loop time of 0.0508289 on 1 procs for 83 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366192134 -389.366194103 -389.366194103 Force two-norm initial, final = 0.0220452 8.68376e-05 Force max component initial, final = 0.0203878 4.58087e-05 Final line search alpha, max atom move = 1 4.58087e-05 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044425 | 0.044425 | 0.044425 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 3.02 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.12 Other | | 0.004793 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 74346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74346 -389.36613 -389.36613 -6.4417965 -13.283043 -3.7240427 -2.3183037 -389.36613 0 74400 -389.36613 -389.36613 -0.043698515 -0.013926142 -0.027108726 -0.090060678 -389.36613 0 74500 -389.36613 -389.36613 0.019151395 0.021274779 0.016617689 0.019561717 -389.36613 0 74600 -389.36613 -389.36613 0.0020803885 0.0019094947 0.00061145666 0.0037202141 -389.36613 0 74700 -389.36613 -389.36613 -6.913288e-08 -4.1923047e-05 -1.0165037e-05 5.1880685e-05 -389.36613 0 74800 -389.36613 -389.36613 6.6473203e-09 -6.946939e-09 -2.1866809e-09 2.9075581e-08 -389.36613 0 74815 -389.36613 -389.36613 -1.2440357e-08 -1.4924389e-08 -1.024426e-08 -1.2152421e-08 -389.36613 0 Loop time of 0.312515 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366128583 -389.366130438 -389.366130438 Force two-norm initial, final = 0.0171289 5.46017e-11 Force max component initial, final = 0.0157863 1.77371e-11 Final line search alpha, max atom move = 1 1.77371e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27065 | 0.27065 | 0.27065 | 0.0 | 86.60 Neigh | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.20 Comm | 0.0095456 | 0.0095456 | 0.0095456 | 0.0 | 3.05 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.13 Other | | 0.0312 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 74815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74815 -389.36603 -389.36603 -4.2884391 -9.3602298 -2.5146482 -0.99043929 -389.36603 0 74900 -389.36603 -389.36603 -0.0025113421 0.051256022 -0.030636748 -0.028153301 -389.36603 0 74943 -389.36603 -389.36603 0.0072800528 0.016281418 0.011049304 -0.0054905635 -389.36603 0 Loop time of 0.0866611 on 1 procs for 128 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366028767 -389.366030554 -389.366030554 Force two-norm initial, final = 0.0122525 3.28609e-05 Force max component initial, final = 0.0111241 1.93497e-05 Final line search alpha, max atom move = 1 1.93497e-05 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074858 | 0.074858 | 0.074858 | 0.0 | 86.38 Neigh | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.73 Comm | 0.0026021 | 0.0026021 | 0.0026021 | 0.0 | 3.00 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.12 Other | | 0.008445 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 74943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74943 -389.36589 -389.36589 -2.1681744 -5.4496621 -1.3398972 0.2850363 -389.36589 0 75000 -389.36589 -389.36589 -0.013235059 -0.010367184 -0.016483514 -0.01285448 -389.36589 0 75100 -389.36589 -389.36589 -0.019507394 -0.023300148 -0.013436974 -0.021785059 -389.36589 0 75200 -389.36589 -389.36589 -0.00394938 -0.012940711 0.013335526 -0.012242955 -389.36589 0 75300 -389.36589 -389.36589 0.00014037755 0.0031776992 -0.0057864774 0.0030299108 -389.36589 0 75400 -389.36589 -389.36589 -8.4987769e-06 9.0641358e-05 2.6945219e-06 -0.00011883221 -389.36589 0 75500 -389.36589 -389.36589 1.9654361e-08 2.7646842e-08 8.5343754e-09 2.2781864e-08 -389.36589 0 75600 -389.36589 -389.36589 1.3713701e-08 1.0280795e-08 8.9200319e-09 2.1940277e-08 -389.36589 0 75685 -389.36589 -389.36589 -9.700858e-09 -1.0139277e-08 -1.2272392e-08 -6.6909056e-09 -389.36589 0 Loop time of 0.521375 on 1 procs for 742 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 = -389.365891829 -389.365893547 -389.365893547 Force two-norm initial, final = 0.00775468 2.06926e-11 Force max component initial, final = 0.0064766 1.45849e-11 Final line search alpha, max atom move = 1 1.45849e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44942 | 0.44942 | 0.44942 | 0.0 | 86.20 Neigh | 0.0017939 | 0.0017939 | 0.0017939 | 0.0 | 0.34 Comm | 0.016051 | 0.016051 | 0.016051 | 0.0 | 3.08 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.13 Other | | 0.05331 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 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 : 75685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75685 -389.36572 -389.36572 -0.068232622 -1.5728155 -0.19119386 1.5593115 -389.36572 0 75700 -389.36572 -389.36572 -0.54155676 -0.64654505 0.022469101 -1.0005943 -389.36572 0 75800 -389.36572 -389.36572 0.02975038 0.033744347 0.026849363 0.028657431 -389.36572 0 75900 -389.36572 -389.36572 0.00028395979 0.00035220817 -0.00075359761 0.0012532688 -389.36572 0 76000 -389.36572 -389.36572 0.00019058187 6.6211398e-05 0.00029072909 0.00021480511 -389.36572 0 76100 -389.36572 -389.36572 -5.0969839e-07 -8.720887e-07 3.868198e-07 -1.0438263e-06 -389.36572 0 76200 -389.36572 -389.36572 -8.3404474e-09 -4.4259368e-08 9.2111765e-08 -7.2873739e-08 -389.36572 0 76246 -389.36572 -389.36572 -2.8580412e-08 -7.6705247e-08 -1.5262539e-08 6.2265516e-09 -389.36572 0 Loop time of 0.399509 on 1 procs for 561 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36571726 -389.365718957 -389.365718957 Force two-norm initial, final = 0.00471963 9.45326e-11 Force max component initial, final = 0.00186919 9.11593e-11 Final line search alpha, max atom move = 1 9.11593e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34629 | 0.34629 | 0.34629 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012201 | 0.012201 | 0.012201 | 0.0 | 3.05 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.04 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.13 Other | | 0.04036 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 76246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76246 -389.36551 -389.36551 -0.57555233 2.157459 -1.091475 -2.792641 -389.36551 0 76300 -389.36551 -389.36551 1.6614243 0.94210867 3.2039209 0.83824327 -389.36551 0 76400 -389.36551 -389.36551 0.057164507 -0.13990221 0.2527869 0.058608823 -389.36551 0 76500 -389.36551 -389.36551 -0.0019656598 0.0034356192 -0.0090785848 -0.0002540138 -389.36551 0 76600 -389.36551 -389.36551 2.3240297e-06 -0.00034052875 0.00055543373 -0.0002079329 -389.36551 0 76700 -389.36551 -389.36551 -9.2654538e-07 -1.7340697e-05 5.4791847e-05 -4.0230785e-05 -389.36551 0 76800 -389.36551 -389.36551 3.2597719e-07 4.8059146e-07 1.5764753e-07 3.3969257e-07 -389.36551 0 76900 -389.36551 -389.36551 -2.9894855e-09 -3.3388381e-09 -2.9037335e-10 -5.339245e-09 -389.36551 0 77000 -389.36551 -389.36551 1.128555e-10 3.3816771e-09 -1.3942966e-09 -1.6488141e-09 -389.36551 0 77034 -389.36551 -389.36551 2.9795333e-09 -4.7935921e-09 6.5767824e-11 1.3666424e-08 -389.36551 0 Loop time of 0.543347 on 1 procs for 788 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36550578 -389.365507608 -389.365507608 Force two-norm initial, final = 0.00543778 1.78843e-11 Force max component initial, final = 0.00331887 1.62418e-11 Final line search alpha, max atom move = 1 1.62418e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47209 | 0.47209 | 0.47209 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016191 | 0.016191 | 0.016191 | 0.0 | 2.98 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.13 Other | | 0.05419 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 77034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77034 -389.36527 -389.36527 -2.8520037 5.807696 -3.3860182 -10.977689 -389.36527 0 77100 -389.36527 -389.36527 2.6551859 2.3421975 1.229111 4.3942492 -389.36527 0 77200 -389.36527 -389.36527 0.082418659 0.099810433 0.058695997 0.088749547 -389.36527 0 77300 -389.36527 -389.36527 0.13657483 0.1488639 0.092480431 0.16838017 -389.36527 0 77400 -389.36527 -389.36527 0.0004450002 0.002125905 0.0029984903 -0.0037893947 -389.36527 0 77500 -389.36527 -389.36527 1.1859637e-07 4.7983896e-06 2.72189e-05 -3.1661501e-05 -389.36527 0 77600 -389.36527 -389.36527 1.116866e-06 -3.8174651e-05 1.9207767e-05 2.2317481e-05 -389.36527 0 77700 -389.36527 -389.36527 -9.6457217e-08 -8.0187902e-08 -8.4673318e-08 -1.2451043e-07 -389.36527 0 77793 -389.36527 -389.36527 -2.4602704e-09 -1.4232793e-09 -2.4723316e-09 -3.4852003e-09 -389.36527 0 Loop time of 0.55015 on 1 procs for 759 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 = -389.365265773 -389.365268317 -389.365268317 Force two-norm initial, final = 0.0154781 1.20527e-11 Force max component initial, final = 0.0130461 4.14196e-12 Final line search alpha, max atom move = 1 4.14196e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47601 | 0.47601 | 0.47601 | 0.0 | 86.52 Neigh | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.11 Comm | 0.016643 | 0.016643 | 0.016643 | 0.0 | 3.03 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.13 Other | | 0.05602 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 77793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77793 -389.365 -389.365 -0.54206428 9.7636931 -2.0684818 -9.3214042 -389.365 0 77800 -389.365 -389.365 -5.5565372 -5.8180302 -4.5452509 -6.3063306 -389.365 0 77900 -389.365 -389.365 2.1467796 2.8956014 2.1378219 1.4069154 -389.365 0 78000 -389.365 -389.365 0.017184601 -0.044007595 0.035121116 0.060440283 -389.365 0 78100 -389.365 -389.365 -0.090217822 -0.12950277 -0.084969945 -0.056180756 -389.365 0 78200 -389.365 -389.365 0.00018287251 0.0016384284 -0.0038335558 0.0027437449 -389.365 0 78275 -389.365 -389.365 9.2449392e-07 2.3659322e-07 6.4699894e-07 1.8898896e-06 -389.365 0 Loop time of 0.341852 on 1 procs for 482 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 = -389.365001318 -389.365003711 -389.365003711 Force two-norm initial, final = 0.0163951 2.83329e-08 Force max component initial, final = 0.0116031 7.96935e-09 Final line search alpha, max atom move = 1 7.96935e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29508 | 0.29508 | 0.29508 | 0.0 | 86.32 Neigh | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 0.43 Comm | 0.010379 | 0.010379 | 0.010379 | 0.0 | 3.04 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.11 Other | | 0.03446 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 78275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78275 -389.36471 -389.36471 1.7686959 13.717411 -0.75002898 -7.6612944 -389.36471 0 78300 -389.36471 -389.36471 -0.26631387 -0.2622734 -0.18731683 -0.34935139 -389.36471 0 78400 -389.36471 -389.36471 -0.12218 -0.29064841 0.016854532 -0.092746129 -389.36471 0 78451 -389.36471 -389.36471 0.0054286722 0.0031354422 0.0066904305 0.0064601441 -389.36471 0 Loop time of 0.126801 on 1 procs for 176 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364711349 -389.364713663 -389.364713663 Force two-norm initial, final = 0.0188451 1.38503e-05 Force max component initial, final = 0.0163013 7.95054e-06 Final line search alpha, max atom move = 1 7.95054e-06 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10795 | 0.10795 | 0.10795 | 0.0 | 85.13 Neigh | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 1.63 Comm | 0.0038989 | 0.0038989 | 0.0038989 | 0.0 | 3.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.12 Other | | 0.01269 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 78451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78451 -389.3644 -389.3644 4.0897854 17.672066 0.57859589 -5.9813056 -389.3644 0 78500 -389.3644 -389.3644 -0.17617072 -1.7463099 0.44055725 0.77724051 -389.3644 0 78600 -389.3644 -389.3644 0.021454762 0.067082312 0.10694319 -0.10966121 -389.3644 0 78653 -389.3644 -389.3644 0.068113342 0.057044475 0.087052549 0.060243002 -389.3644 0 Loop time of 0.13158 on 1 procs for 202 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364396278 -389.364398591 -389.364398591 Force two-norm initial, final = 0.022327 0.000143373 Force max component initial, final = 0.0210005 0.000103447 Final line search alpha, max atom move = 1 0.000103447 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11375 | 0.11375 | 0.11375 | 0.0 | 86.45 Neigh | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.73 Comm | 0.0039213 | 0.0039213 | 0.0039213 | 0.0 | 2.98 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.13 Other | | 0.01274 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 78653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78653 -389.36406 -389.36406 6.4823256 21.681179 1.9915195 -4.2257215 -389.36406 0 78700 -389.36406 -389.36406 -0.1904948 -2.1177238 -1.5038982 3.0501376 -389.36406 0 78800 -389.36406 -389.36406 -0.017177096 -0.0076772823 -0.047480007 0.0036259996 -389.36406 0 78900 -389.36406 -389.36406 0.00051261399 0.0050114413 0.0014780259 -0.0049516252 -389.36406 0 79000 -389.36406 -389.36406 3.6973605e-05 -0.00030803238 -0.00015854631 0.00057749951 -389.36406 0 79100 -389.36406 -389.36406 -1.4077044e-07 -1.4579015e-06 1.7098516e-06 -6.7426137e-07 -389.36406 0 79165 -389.36406 -389.36406 -4.156941e-08 1.376501e-07 1.2840499e-07 -3.9076331e-07 -389.36406 0 Loop time of 0.367017 on 1 procs for 512 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364057064 -389.364059462 -389.364059462 Force two-norm initial, final = 0.0265015 5.18291e-10 Force max component initial, final = 0.0257644 4.6437e-10 Final line search alpha, max atom move = 1 4.6437e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31658 | 0.31658 | 0.31658 | 0.0 | 86.26 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.21 Comm | 0.01122 | 0.01122 | 0.01122 | 0.0 | 3.06 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.13 Other | | 0.03785 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 79165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79165 -389.36382 -389.36382 -25.400664 -51.82124 -3.3767914 -21.00396 -389.36382 0 79200 -389.36383 -389.36383 -4.906973 -3.177888 -5.1339332 -6.4090977 -389.36383 0 79300 -389.36383 -389.36383 -0.0049040447 -0.1233807 0.075057384 0.033611181 -389.36383 0 79400 -389.36383 -389.36383 -0.0060487118 -0.0050170502 -0.0077682412 -0.0053608438 -389.36383 0 79500 -389.36383 -389.36383 -2.6089098e-06 -7.3193357e-05 2.1506563e-05 4.3860065e-05 -389.36383 0 79600 -389.36383 -389.36383 6.0560896e-06 6.4395231e-06 6.2982148e-06 5.4305308e-06 -389.36383 0 79700 -389.36383 -389.36383 2.8529164e-09 1.970984e-09 6.0456875e-09 5.4207762e-10 -389.36383 0 79727 -389.36383 -389.36383 -4.1397958e-08 -3.5001969e-08 -6.4307016e-08 -2.4884889e-08 -389.36383 0 Loop time of 0.391471 on 1 procs for 562 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363824136 -389.36383104 -389.36383104 Force two-norm initial, final = 0.0667776 9.21048e-11 Force max component initial, final = 0.0615802 7.64111e-11 Final line search alpha, max atom move = 1 7.64111e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33898 | 0.33898 | 0.33898 | 0.0 | 86.59 Neigh | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.32 Comm | 0.011793 | 0.011793 | 0.011793 | 0.0 | 3.01 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.13 Other | | 0.03882 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 79727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79727 -389.36396 -389.36396 -28.654058 -60.845075 -2.8293405 -22.287759 -389.36396 0 79800 -389.36397 -389.36397 -1.9684419 -0.53788763 -2.1792073 -3.1882309 -389.36397 0 79900 -389.36397 -389.36397 0.38455094 0.68823881 0.17260365 0.29281036 -389.36397 0 80000 -389.36397 -389.36397 0.02010014 0.019275686 0.02028234 0.020742394 -389.36397 0 80100 -389.36397 -389.36397 0.00068309449 0.0011649152 0.0008074472 7.6921059e-05 -389.36397 0 80200 -389.36397 -389.36397 9.8458886e-05 8.8350217e-05 0.0001222088 8.481764e-05 -389.36397 0 80205 -389.36397 -389.36397 -1.5209548e-05 -2.0265759e-05 -1.6713825e-05 -8.6490588e-06 -389.36397 0 Loop time of 0.337581 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 = -389.363959294 -389.363967607 -389.363967607 Force two-norm initial, final = 0.0773029 5.6343e-08 Force max component initial, final = 0.0722999 2.40813e-08 Final line search alpha, max atom move = 1 2.40813e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28775 | 0.28775 | 0.28775 | 0.0 | 85.24 Neigh | 0.0056307 | 0.0056307 | 0.0056307 | 0.0 | 1.67 Comm | 0.010262 | 0.010262 | 0.010262 | 0.0 | 3.04 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.13 Other | | 0.03341 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80205 -389.36445 -389.36445 -23.901279 -51.703505 -0.73150533 -19.268826 -389.36445 0 80300 -389.36446 -389.36446 -0.90267391 -1.1533933 -0.89638618 -0.65824229 -389.36446 0 80400 -389.36446 -389.36446 -0.019909368 0.0080608809 0.015765691 -0.083554678 -389.36446 0 80500 -389.36446 -389.36446 -0.02524714 -0.0028357773 -0.043133108 -0.029772536 -389.36446 0 80600 -389.36446 -389.36446 0.0010902859 0.00058256759 0.0016685901 0.0010197 -389.36446 0 80700 -389.36446 -389.36446 -2.7268841e-06 -5.9109107e-06 -2.5413273e-06 2.7158567e-07 -389.36446 0 80800 -389.36446 -389.36446 -4.9000342e-07 -1.2640682e-07 -6.7448031e-07 -6.6912313e-07 -389.36446 0 80900 -389.36446 -389.36446 -9.3078909e-08 -1.0859923e-07 -1.0754787e-07 -6.3089625e-08 -389.36446 0 80986 -389.36446 -389.36446 -3.3082693e-09 -3.7154639e-09 -3.1506831e-09 -3.0586608e-09 -389.36446 0 Loop time of 0.554514 on 1 procs for 781 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364450143 -389.36445661 -389.36445661 Force two-norm initial, final = 0.0657792 8.61731e-12 Force max component initial, final = 0.0614342 4.41476e-12 Final line search alpha, max atom move = 1 4.41476e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47956 | 0.47956 | 0.47956 | 0.0 | 86.48 Neigh | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.11 Comm | 0.01672 | 0.01672 | 0.01672 | 0.0 | 3.02 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.13 Other | | 0.05679 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 80986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80986 -389.36527 -389.36527 -19.193313 -42.661984 1.3175811 -16.235536 -389.36527 0 81000 -389.36528 -389.36528 -0.87757628 -1.6015064 2.4333201 -3.4645425 -389.36528 0 81100 -389.36528 -389.36528 -0.11022647 0.057661217 -0.1808951 -0.20744554 -389.36528 0 81200 -389.36528 -389.36528 -0.056191383 -0.019932424 0.0070025559 -0.15564428 -389.36528 0 81300 -389.36528 -389.36528 0.010259383 0.061710956 0.01626785 -0.047200658 -389.36528 0 81400 -389.36528 -389.36528 0.075634325 0.070288237 0.061605099 0.095009638 -389.36528 0 81500 -389.36528 -389.36528 -3.0672638e-05 0.00011285127 3.3192821e-05 -0.00023806201 -389.36528 0 81600 -389.36528 -389.36528 1.8988226e-06 -3.8547858e-06 7.0795457e-06 2.4717079e-06 -389.36528 0 81700 -389.36528 -389.36528 9.8993638e-07 1.0149126e-06 1.043334e-06 9.1156252e-07 -389.36528 0 81800 -389.36528 -389.36528 4.1781702e-08 1.6845885e-08 2.8697923e-08 7.9801297e-08 -389.36528 0 81900 -389.36528 -389.36528 3.8741623e-10 -7.4754466e-09 8.789158e-09 -1.5146269e-10 -389.36528 0 81945 -389.36528 -389.36528 -1.1271737e-09 -3.2277515e-09 -4.4129409e-10 2.8752448e-10 -389.36528 0 Loop time of 0.650434 on 1 procs for 959 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 = -389.365274318 -389.365279229 -389.365279229 Force two-norm initial, final = 0.05445 4.22688e-12 Force max component initial, final = 0.0506887 3.83507e-12 Final line search alpha, max atom move = 1 3.83507e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56681 | 0.56681 | 0.56681 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 2.95 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.13 Other | | 0.06339 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 81945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81945 -389.36641 -389.36641 -14.654745 -33.979823 3.3900291 -13.374441 -389.36641 0 82000 -389.36642 -389.36642 -1.5825928 -2.3056504 -1.5160332 -0.92609479 -389.36642 0 82100 -389.36642 -389.36642 1.1182557 1.0121559 0.64938835 1.6932229 -389.36642 0 82200 -389.36642 -389.36642 0.070082289 0.026645145 0.11282232 0.070779404 -389.36642 0 82261 -389.36642 -389.36642 -0.010377696 -0.018640865 -0.011233489 -0.0012587331 -389.36642 0 Loop time of 0.21349 on 1 procs for 316 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366414315 -389.366418018 -389.366418018 Force two-norm initial, final = 0.0437512 4.65085e-05 Force max component initial, final = 0.0403715 2.21474e-05 Final line search alpha, max atom move = 1 2.21474e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18554 | 0.18554 | 0.18554 | 0.0 | 86.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006408 | 0.006408 | 0.006408 | 0.0 | 3.00 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.12 Other | | 0.02123 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 82261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82261 -389.36785 -389.36785 -10.823771 -26.380671 5.0566527 -11.147295 -389.36785 0 82300 -389.36785 -389.36785 -0.39739751 -0.47844128 -0.040577418 -0.67317382 -389.36785 0 82400 -389.36785 -389.36785 0.78780835 0.9012127 1.3420543 0.12015804 -389.36785 0 82500 -389.36785 -389.36785 -0.2776849 -0.36621982 -0.10445365 -0.36238122 -389.36785 0 82600 -389.36785 -389.36785 -0.086586322 -0.081427477 -0.26927291 0.090941422 -389.36785 0 82700 -389.36785 -389.36785 -0.0021092852 -0.0023344211 -0.0021795599 -0.0018138747 -389.36785 0 82800 -389.36785 -389.36785 3.8660296e-05 -9.9425969e-05 0.00016258781 5.2819049e-05 -389.36785 0 82900 -389.36785 -389.36785 1.854327e-07 5.7044081e-06 -4.821299e-06 -3.2681102e-07 -389.36785 0 83000 -389.36785 -389.36785 2.1635569e-09 -1.6084734e-09 -2.5684831e-10 8.3559924e-09 -389.36785 0 83100 -389.36785 -389.36785 -1.0099468e-08 -2.0926245e-08 -2.558811e-09 -6.8133489e-09 -389.36785 0 83159 -389.36785 -389.36785 2.6021369e-09 2.5986676e-09 -8.6792021e-11 5.2945352e-09 -389.36785 0 Loop time of 0.62799 on 1 procs for 898 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 = -389.367847272 -389.367850178 -389.367850178 Force two-norm initial, final = 0.0347311 8.06246e-12 Force max component initial, final = 0.031342 6.29024e-12 Final line search alpha, max atom move = 1 6.29024e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54612 | 0.54612 | 0.54612 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018335 | 0.018335 | 0.018335 | 0.0 | 2.92 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.13 Other | | 0.06256 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 83159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83159 -389.36954 -389.36954 -7.455663 -19.460857 6.3740465 -9.2801789 -389.36954 0 83200 -389.36954 -389.36954 -1.9167457 -2.934342 -2.1761217 -0.63977337 -389.36954 0 83300 -389.36954 -389.36954 -0.10455416 0.3171926 0.016737202 -0.64759227 -389.36954 0 83400 -389.36955 -389.36955 0.22249021 0.27785232 0.13714747 0.25247084 -389.36955 0 83500 -389.36955 -389.36955 -0.056725471 0.061768748 0.054557556 -0.28650272 -389.36955 0 83600 -389.36955 -389.36955 -8.4524471e-05 0.00014498045 0.00032450576 -0.00072305962 -389.36955 0 83700 -389.36955 -389.36955 0.00082678928 0.00092601627 0.00077675875 0.00077759282 -389.36955 0 83800 -389.36955 -389.36955 1.0276374e-05 9.7019163e-06 1.1940149e-05 9.1870578e-06 -389.36955 0 83900 -389.36955 -389.36955 1.2530399e-10 -4.1800127e-07 -1.1368898e-07 5.3206616e-07 -389.36955 0 84000 -389.36955 -389.36955 -4.8676826e-08 -9.3003906e-08 4.2831607e-08 -9.585818e-08 -389.36955 0 84100 -389.36955 -389.36955 5.5904933e-09 3.1033181e-09 4.6057745e-09 9.0623874e-09 -389.36955 0 84102 -389.36955 -389.36955 1.3591742e-08 1.7594155e-08 2.1170853e-08 2.0102179e-09 -389.36955 0 Loop time of 0.656632 on 1 procs for 943 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 = -389.369542713 -389.369545092 -389.369545092 Force two-norm initial, final = 0.0269053 3.49957e-11 Force max component initial, final = 0.0231202 2.51506e-11 Final line search alpha, max atom move = 1 2.51506e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57055 | 0.57055 | 0.57055 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019282 | 0.019282 | 0.019282 | 0.0 | 2.94 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.12 Other | | 0.06583 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 84102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84102 -389.37147 -389.37147 -4.2095805 -12.80352 7.5857623 -7.4109839 -389.37147 0 84200 -389.37147 -389.37147 0.10166626 0.75058635 0.046632767 -0.49222034 -389.37147 0 84300 -389.37147 -389.37147 0.029706241 -0.05640634 0.16109982 -0.015574754 -389.37147 0 84400 -389.37147 -389.37147 0.098909852 -0.16063572 0.28371088 0.1736544 -389.37147 0 84500 -389.37147 -389.37147 -1.276195e-05 -0.0018611019 -0.0067213558 0.0085441719 -389.37147 0 84600 -389.37147 -389.37147 -0.00075294313 -0.0025869013 -0.0063652814 0.0066933533 -389.37147 0 84615 -389.37147 -389.37147 -8.8940961e-06 5.1937544e-05 -5.8222343e-05 -2.0397489e-05 -389.37147 0 Loop time of 0.384382 on 1 procs for 513 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371469329 -389.37147129 -389.37147129 Force two-norm initial, final = 0.0199722 5.62358e-07 Force max component initial, final = 0.0152107 1.41123e-07 Final line search alpha, max atom move = 1 1.41123e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33261 | 0.33261 | 0.33261 | 0.0 | 86.53 Neigh | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.24 Comm | 0.011387 | 0.011387 | 0.011387 | 0.0 | 2.96 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.12 Other | | 0.03887 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 84615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84615 -389.3736 -389.3736 -1.0765447 -6.4110834 8.7294595 -5.5480103 -389.3736 0 84700 -389.3736 -389.3736 0.96012887 1.3480831 0.59994318 0.93236032 -389.3736 0 84790 -389.3736 -389.3736 0.0029217918 -0.033085223 0.021002335 0.020848264 -389.3736 0 Loop time of 0.134486 on 1 procs for 175 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 = -389.373596566 -389.373598231 -389.373598231 Force two-norm initial, final = 0.014716 5.70923e-05 Force max component initial, final = 0.0103705 3.93047e-05 Final line search alpha, max atom move = 1 3.93047e-05 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1166 | 0.1166 | 0.1166 | 0.0 | 86.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004061 | 0.004061 | 0.004061 | 0.0 | 3.02 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.12 Other | | 0.01366 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 84790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84790 -389.37589 -389.37589 2.1323719 -0.16910996 10.056098 -3.4898725 -389.37589 0 84800 -389.3759 -389.3759 1.2129281 1.1808617 1.5835811 0.87434147 -389.3759 0 84900 -389.3759 -389.3759 0.028343432 0.06088166 0.39467513 -0.37052649 -389.3759 0 85000 -389.3759 -389.3759 -0.19922141 -0.20809288 -0.029976541 -0.3595948 -389.3759 0 85100 -389.3759 -389.3759 -0.33821688 -0.12596229 -0.49762921 -0.39105914 -389.3759 0 85200 -389.3759 -389.3759 0.037727239 0.046633399 0.019275415 0.047272903 -389.3759 0 85300 -389.3759 -389.3759 0.0014200271 0.0015527161 0.00054179921 0.002165566 -389.3759 0 85400 -389.3759 -389.3759 2.1986789e-05 2.9537745e-05 2.9384828e-05 7.0377947e-06 -389.3759 0 85500 -389.3759 -389.3759 -2.5796955e-05 -2.6134931e-05 -3.0037801e-05 -2.1218133e-05 -389.3759 0 85566 -389.3759 -389.3759 -6.8059788e-08 -1.3814215e-07 -4.1011189e-08 -2.5026024e-08 -389.3759 0 Loop time of 0.540303 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375894311 -389.375895782 -389.375895782 Force two-norm initial, final = 0.0129099 2.02125e-10 Force max component initial, final = 0.0119464 1.64109e-10 Final line search alpha, max atom move = 1 1.64109e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46916 | 0.46916 | 0.46916 | 0.0 | 86.83 Neigh | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.12 Comm | 0.015951 | 0.015951 | 0.015951 | 0.0 | 2.95 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.14 Other | | 0.05369 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 85566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85566 -389.37833 -389.37833 4.9223672 5.6352662 10.8693 -1.737465 -389.37833 0 85600 -389.37833 -389.37833 0.07005783 0.18552018 -0.88293173 0.90758504 -389.37833 0 85700 -389.37833 -389.37833 -0.0027941374 0.26375104 -0.29634035 0.024206901 -389.37833 0 85800 -389.37833 -389.37833 -0.017958398 0.052130286 0.065561146 -0.17156663 -389.37833 0 85900 -389.37833 -389.37833 0.29070035 0.29806002 0.35857474 0.2154663 -389.37833 0 86000 -389.37833 -389.37833 0.0030788887 -0.0010528871 0.010067555 0.0002219985 -389.37833 0 86031 -389.37833 -389.37833 -0.00017430749 -0.0037055769 0.0021808438 0.0010018107 -389.37833 0 Loop time of 0.310714 on 1 procs for 465 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 = -389.378333356 -389.378334774 -389.378334774 Force two-norm initial, final = 0.014912 5.60304e-06 Force max component initial, final = 0.0129124 4.40207e-06 Final line search alpha, max atom move = 1 4.40207e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26999 | 0.26999 | 0.26999 | 0.0 | 86.89 Neigh | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.22 Comm | 0.0092287 | 0.0092287 | 0.0092287 | 0.0 | 2.97 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.13 Other | | 0.03033 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 86031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86031 -389.38089 -389.38089 6.9100995 10.611084 10.696886 -0.57767104 -389.38089 0 86100 -389.38089 -389.38089 -0.18346306 -0.20363302 -0.17094834 -0.17580784 -389.38089 0 86200 -389.38089 -389.38089 -0.12385675 -0.28675673 -0.14454622 0.05973271 -389.38089 0 86300 -389.38089 -389.38089 -0.24443446 -0.19877937 -0.14239312 -0.3921309 -389.38089 0 86400 -389.38089 -389.38089 -0.0086900362 0.24939459 -0.017312375 -0.25815232 -389.38089 0 86500 -389.38089 -389.38089 -0.010879847 0.0025040364 -0.030704761 -0.0044388174 -389.38089 0 86600 -389.38089 -389.38089 -0.00023155907 -0.00084557492 0.00056718115 -0.00041628344 -389.38089 0 86700 -389.38089 -389.38089 3.3374868e-05 3.4065128e-05 3.2425969e-05 3.3633507e-05 -389.38089 0 86737 -389.38089 -389.38089 1.2005394e-08 7.4391444e-08 3.3685562e-08 -7.2060823e-08 -389.38089 0 Loop time of 0.519116 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.380889713 -389.380891148 -389.380891148 Force two-norm initial, final = 0.0180989 2.49071e-09 Force max component initial, final = 0.0127075 5.32795e-10 Final line search alpha, max atom move = 0.5 2.66398e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44877 | 0.44877 | 0.44877 | 0.0 | 86.45 Neigh | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.18 Comm | 0.015589 | 0.015589 | 0.015589 | 0.0 | 3.00 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.13 Other | | 0.05299 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 86737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86737 -389.38354 -389.38354 8.4545751 15.105914 9.9521864 0.30562545 -389.38354 0 86800 -389.38355 -389.38355 -0.07977386 -0.059132652 -0.12058134 -0.059607583 -389.38355 0 86900 -389.38355 -389.38355 0.045258965 0.051907353 0.041323478 0.042546062 -389.38355 0 87000 -389.38355 -389.38355 -0.00023941661 0.0017796011 -0.00062094699 -0.0018769039 -389.38355 0 87024 -389.38355 -389.38355 -5.0793572e-05 -0.00053257036 0.00053540957 -0.00015521993 -389.38355 0 Loop time of 0.199838 on 1 procs for 287 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383544249 -389.38354574 -389.38354574 Force two-norm initial, final = 0.0216545 9.18432e-07 Force max component initial, final = 0.0179452 6.36042e-07 Final line search alpha, max atom move = 1 6.36042e-07 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17194 | 0.17194 | 0.17194 | 0.0 | 86.04 Neigh | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.76 Comm | 0.005904 | 0.005904 | 0.005904 | 0.0 | 2.95 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.11 Other | | 0.0202 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87024 -389.38628 -389.38628 9.9759501 19.455492 9.2251054 1.2472533 -389.38628 0 87100 -389.38628 -389.38628 -0.0035824526 0.042363692 -0.025509611 -0.027601439 -389.38628 0 87200 -389.38628 -389.38628 0.0071046971 0.0084678838 0.0071695453 0.0056766624 -389.38628 0 87300 -389.38628 -389.38628 2.5992662e-05 0.0044966954 -0.0065361976 0.0021174803 -389.38628 0 87399 -389.38628 -389.38628 -0.00061487342 -0.00073535122 -0.00060268018 -0.00050658886 -389.38628 0 Loop time of 0.261269 on 1 procs for 375 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 = -389.386279619 -389.386281216 -389.386281216 Force two-norm initial, final = 0.0257653 1.28105e-06 Force max component initial, final = 0.0231124 8.73556e-07 Final line search alpha, max atom move = 1 8.73556e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2261 | 0.2261 | 0.2261 | 0.0 | 86.54 Neigh | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.47 Comm | 0.0077181 | 0.0077181 | 0.0077181 | 0.0 | 2.95 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.14 Other | | 0.02581 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87399 -389.38908 -389.38908 11.472795 23.676625 8.5538369 2.1879227 -389.38908 0 87400 -389.38908 -389.38908 -4.8762204 1.9826447 -7.1428641 -9.4684418 -389.38908 0 87500 -389.38908 -389.38908 0.0080950153 -0.20375835 0.12696727 0.10107613 -389.38908 0 87600 -389.38908 -389.38908 -0.0085583063 -0.0052500953 -0.011424027 -0.0090007964 -389.38908 0 87700 -389.38908 -389.38908 0.00020472581 0.00017405183 0.0001078275 0.00033229811 -389.38908 0 87800 -389.38908 -389.38908 -1.5814129e-05 -1.2758464e-05 -5.8823095e-05 2.4139171e-05 -389.38908 0 87900 -389.38908 -389.38908 4.1696935e-09 7.9364845e-09 1.0946587e-08 -6.3739906e-09 -389.38908 0 87924 -389.38908 -389.38908 4.2621061e-09 3.7102535e-09 3.5308284e-09 5.5452363e-09 -389.38908 0 Loop time of 0.361786 on 1 procs for 525 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 = -389.389078271 -389.389080021 -389.389080021 Force two-norm initial, final = 0.0301508 1.30991e-11 Force max component initial, final = 0.0281271 6.58774e-12 Final line search alpha, max atom move = 1 6.58774e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.313 | 0.313 | 0.313 | 0.0 | 86.52 Neigh | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.43 Comm | 0.010927 | 0.010927 | 0.010927 | 0.0 | 3.02 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.13 Other | | 0.03574 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87924 -389.39192 -389.39192 12.966243 27.766598 7.8407098 3.2914224 -389.39192 0 88000 -389.39193 -389.39193 0.29219359 0.62353289 0.16527342 0.087774462 -389.39193 0 88100 -389.39193 -389.39193 0.00022336998 0.0002241335 0.00075398235 -0.0003080059 -389.39193 0 88200 -389.39193 -389.39193 3.5343153e-05 -1.3446107e-06 -0.000109821 0.00021719507 -389.39193 0 88300 -389.39193 -389.39193 2.7849698e-07 2.1160459e-06 -7.1088287e-06 5.8282737e-06 -389.39193 0 88400 -389.39193 -389.39193 8.7739767e-09 7.0317913e-08 1.2466254e-08 -5.6462237e-08 -389.39193 0 88500 -389.39193 -389.39193 5.0530932e-09 -5.759807e-09 -5.8993548e-09 2.6818441e-08 -389.39193 0 88503 -389.39193 -389.39193 -7.1201261e-09 5.6613499e-10 9.7111022e-09 -3.1637615e-08 -389.39193 0 Loop time of 0.409526 on 1 procs for 579 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 = -389.391923092 -389.391925071 -389.391925071 Force two-norm initial, final = 0.0346261 4.03894e-11 Force max component initial, final = 0.032986 3.75857e-11 Final line search alpha, max atom move = 1 3.75857e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35457 | 0.35457 | 0.35457 | 0.0 | 86.58 Neigh | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.21 Comm | 0.012078 | 0.012078 | 0.012078 | 0.0 | 2.95 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.12 Other | | 0.04143 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 88503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88503 -389.3948 -389.3948 14.591773 31.793504 7.1577588 4.8240567 -389.3948 0 88600 -389.3948 -389.3948 -0.072743975 -0.08065495 -0.079424149 -0.058152824 -389.3948 0 88641 -389.3948 -389.3948 0.0065161548 0.0072575 0.0055133271 0.0067776375 -389.3948 0 Loop time of 0.08921 on 1 procs for 138 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394798155 -389.394800495 -389.394800495 Force two-norm initial, final = 0.0392706 1.81453e-05 Force max component initial, final = 0.0377702 8.62159e-06 Final line search alpha, max atom move = 1 8.62159e-06 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077395 | 0.077395 | 0.077395 | 0.0 | 86.76 Neigh | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.67 Comm | 0.00263 | 0.00263 | 0.00263 | 0.0 | 2.95 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.11 Other | | 0.00847 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 88641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88641 -389.39769 -389.39769 16.220656 35.615872 6.4650011 6.5810957 -389.39769 0 88700 -389.39769 -389.39769 0.017115105 0.0073796349 0.022924141 0.02104154 -389.39769 0 88765 -389.39769 -389.39769 -0.0038631714 -0.004880023 -0.0017181519 -0.0049913392 -389.39769 0 Loop time of 0.0783839 on 1 procs for 124 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397688617 -389.397691444 -389.397691444 Force two-norm initial, final = 0.043852 2.30731e-05 Force max component initial, final = 0.0423115 5.92987e-06 Final line search alpha, max atom move = 1 5.92987e-06 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068771 | 0.068771 | 0.068771 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022821 | 0.0022821 | 0.0022821 | 0.0 | 2.91 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.11 Other | | 0.007225 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 88765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88765 -389.40058 -389.40058 16.769811 37.071795 5.5044303 7.7332085 -389.40058 0 88800 -389.40059 -389.40059 -0.28581326 -0.3487502 -0.15553609 -0.35315349 -389.40059 0 88900 -389.40059 -389.40059 -0.039987287 -0.031855021 0.13414616 -0.222253 -389.40059 0 89000 -389.40059 -389.40059 -0.010883338 -0.016700928 0.021175427 -0.037124515 -389.40059 0 89100 -389.40059 -389.40059 -0.0081979006 -0.003895099 0.0013778746 -0.022076477 -389.40059 0 89200 -389.40059 -389.40059 2.9449719e-06 -0.00011940558 0.00011137424 1.686626e-05 -389.40059 0 89300 -389.40059 -389.40059 6.9451937e-05 6.4464532e-05 9.0984439e-05 5.290684e-05 -389.40059 0 89400 -389.40059 -389.40059 3.6670727e-07 -1.5062262e-07 5.9515136e-07 6.5559307e-07 -389.40059 0 89500 -389.40059 -389.40059 -1.7531964e-09 -5.5605184e-09 9.2621426e-10 -6.2528516e-10 -389.40059 0 89600 -389.40059 -389.40059 1.1417176e-09 1.7351244e-09 1.0208566e-09 6.6917199e-10 -389.40059 0 89630 -389.40059 -389.40059 3.0403664e-09 2.3234644e-09 4.901074e-09 1.8965607e-09 -389.40059 0 Loop time of 0.6165 on 1 procs for 865 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400584991 -389.400588158 -389.400588158 Force two-norm initial, final = 0.0456172 6.88837e-12 Force max component initial, final = 0.0440417 5.82268e-12 Final line search alpha, max atom move = 1 5.82268e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5355 | 0.5355 | 0.5355 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018209 | 0.018209 | 0.018209 | 0.0 | 2.95 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.13 Other | | 0.06183 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 89630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89630 -389.40349 -389.40349 16.622218 37.082443 4.3848504 8.399362 -389.40349 0 89700 -389.40349 -389.40349 0.068174459 -0.67225339 0.4090101 0.46776666 -389.40349 0 89800 -389.40349 -389.40349 -0.018385599 0.12359382 -0.11076668 -0.067983946 -389.40349 0 89900 -389.40349 -389.40349 -0.01137352 0.062301903 -0.045008894 -0.051413568 -389.40349 0 90000 -389.40349 -389.40349 -0.063050925 -0.11300635 -0.038903314 -0.037243114 -389.40349 0 90100 -389.40349 -389.40349 -0.00012355779 0.0017001847 0.00070427426 -0.0027751323 -389.40349 0 90200 -389.40349 -389.40349 9.2913552e-05 -0.00035491802 0.00073673118 -0.0001030725 -389.40349 0 90300 -389.40349 -389.40349 -8.4164935e-07 -0.00011496486 2.3268237e-05 8.9171677e-05 -389.40349 0 90400 -389.40349 -389.40349 6.1313831e-08 -3.1606517e-06 6.1743354e-07 2.7271597e-06 -389.40349 0 90476 -389.40349 -389.40349 1.7555182e-07 1.0701592e-07 2.2203358e-07 1.9760596e-07 -389.40349 0 Loop time of 0.584791 on 1 procs for 846 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 = -389.403487376 -389.403490709 -389.403490709 Force two-norm initial, final = 0.0456328 4.0185e-10 Force max component initial, final = 0.044055 2.63789e-10 Final line search alpha, max atom move = 1 2.63789e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50791 | 0.50791 | 0.50791 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017368 | 0.017368 | 0.017368 | 0.0 | 2.97 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.13 Other | | 0.05857 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 90476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90476 -389.4064 -389.4064 16.460371 37.185499 3.2330647 8.9625485 -389.4064 0 90500 -389.4064 -389.4064 0.10242215 0.48549365 -0.064990371 -0.11323683 -389.4064 0 90600 -389.4064 -389.4064 0.1501366 0.32475085 0.078722262 0.046936685 -389.4064 0 90700 -389.4064 -389.4064 0.066578527 -0.075651051 0.16435672 0.11102991 -389.4064 0 90800 -389.4064 -389.4064 0.014915105 0.087847248 -0.038167936 -0.0049339985 -389.4064 0 90900 -389.4064 -389.4064 -0.00061017892 -0.00078675242 -0.00049947625 -0.0005443081 -389.4064 0 90950 -389.4064 -389.4064 -4.8138814e-05 -0.00059740512 0.00073546874 -0.00028248007 -389.4064 0 Loop time of 0.334366 on 1 procs for 474 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406396875 -389.40640037 -389.40640037 Force two-norm initial, final = 0.0457733 1.29679e-06 Force max component initial, final = 0.0441781 8.73797e-07 Final line search alpha, max atom move = 1 8.73797e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28995 | 0.28995 | 0.28995 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099342 | 0.0099342 | 0.0099342 | 0.0 | 2.97 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.15 Other | | 0.0339 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 90950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90950 -389.40931 -389.40931 16.254223 37.256996 2.0527603 9.4529128 -389.40931 0 91000 -389.40932 -389.40932 -0.01078716 -0.018113349 -0.0076314254 -0.0066167064 -389.40932 0 91100 -389.40932 -389.40932 0.0064798634 0.041219183 -0.0170051 -0.0047744922 -389.40932 0 91101 -389.40932 -389.40932 -0.00015956379 -0.00043881151 -9.4776355e-05 5.4896494e-05 -389.40932 0 Loop time of 0.102222 on 1 procs for 151 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409314678 -389.409318319 -389.409318319 Force two-norm initial, final = 0.0459037 5.46413e-06 Force max component initial, final = 0.0442637 1.53588e-06 Final line search alpha, max atom move = 1 1.53588e-06 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089017 | 0.089017 | 0.089017 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00296 | 0.00296 | 0.00296 | 0.0 | 2.90 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.06 Modify | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.13 Other | | 0.01005 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 91101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91101 -389.41224 -389.41224 16.045599 37.330209 0.8682949 9.9382923 -389.41224 0 91200 -389.41225 -389.41225 -0.01436203 -0.016374881 -0.050951571 0.024240361 -389.41225 0 91264 -389.41225 -389.41225 0.0088506793 2.5460842e-05 0.0097747274 0.01675185 -389.41225 0 Loop time of 0.116135 on 1 procs for 163 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412241891 -389.412245687 -389.412245687 Force two-norm initial, final = 0.0460846 2.3432e-05 Force max component initial, final = 0.0443514 1.99031e-05 Final line search alpha, max atom move = 1 1.99031e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10082 | 0.10082 | 0.10082 | 0.0 | 86.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034809 | 0.0034809 | 0.0034809 | 0.0 | 3.00 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.13 Other | | 0.01167 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 91264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91264 -389.41518 -389.41518 15.888976 37.41217 -0.26945873 10.524218 -389.41518 0 91300 -389.41518 -389.41518 0.018249489 0.02116161 0.0065571696 0.027029687 -389.41518 0 91400 -389.41518 -389.41518 0.029561919 0.016741465 -0.010950752 0.082895045 -389.41518 0 91500 -389.41518 -389.41518 0.0027405359 -0.0008204266 0.0033180454 0.0057239888 -389.41518 0 91600 -389.41518 -389.41518 0.00038252891 0.00048375352 0.0014724172 -0.00080858402 -389.41518 0 91700 -389.41518 -389.41518 0.000212047 0.00013814468 8.6068728e-05 0.00041192761 -389.41518 0 91720 -389.41518 -389.41518 1.2022076e-05 1.4183577e-05 -4.2715404e-05 6.4598054e-05 -389.41518 0 Loop time of 0.321003 on 1 procs for 456 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41517956 -389.415183551 -389.415183551 Force two-norm initial, final = 0.0463586 9.50973e-08 Force max component initial, final = 0.0444495 7.67508e-08 Final line search alpha, max atom move = 1 7.67508e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27915 | 0.27915 | 0.27915 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093696 | 0.0093696 | 0.0093696 | 0.0 | 2.92 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.14 Other | | 0.03195 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 91720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91720 -389.41813 -389.41813 15.465727 36.909962 -1.3658539 10.853072 -389.41813 0 91800 -389.41813 -389.41813 0.00047891154 0.007243373 -0.007129779 0.0013231406 -389.41813 0 91900 -389.41813 -389.41813 -0.0031367749 -0.0031453701 -0.0034410599 -0.0028238947 -389.41813 0 92000 -389.41813 -389.41813 0.0001342009 0.00013540908 0.00013413997 0.00013305364 -389.41813 0 92100 -389.41813 -389.41813 6.4255476e-09 7.9817934e-07 1.4469922e-06 -2.2258949e-06 -389.41813 0 92200 -389.41813 -389.41813 -5.3157293e-09 8.6500743e-09 -1.3848828e-08 -1.0748435e-08 -389.41813 0 92209 -389.41813 -389.41813 1.2750775e-07 1.082544e-07 1.0990168e-07 1.6436716e-07 -389.41813 0 Loop time of 0.356485 on 1 procs for 489 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 = -389.418128786 -389.418132893 -389.418132893 Force two-norm initial, final = 0.0459279 2.72333e-10 Force max component initial, final = 0.0438535 1.95292e-10 Final line search alpha, max atom move = 1 1.95292e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.309 | 0.309 | 0.309 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010525 | 0.010525 | 0.010525 | 0.0 | 2.95 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.13 Other | | 0.0364 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 92209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92209 -389.42108 -389.42108 14.127251 34.55232 -2.3665407 10.195973 -389.42108 0 92300 -389.42108 -389.42108 -0.045368377 -0.05482455 -0.023683841 -0.057596741 -389.42108 0 92400 -389.42108 -389.42108 0.008365612 0.029855942 0.0073759914 -0.012135098 -389.42108 0 92500 -389.42108 -389.42108 3.6884529e-06 1.3561816e-05 -3.4845457e-05 3.2348999e-05 -389.42108 0 92600 -389.42108 -389.42108 5.1868366e-07 -2.052454e-06 -2.9439209e-06 6.5524259e-06 -389.42108 0 92700 -389.42108 -389.42108 5.1572138e-10 -3.0972133e-10 6.2577327e-10 1.2311122e-09 -389.42108 0 92719 -389.42108 -389.42108 8.6321276e-09 9.008301e-09 9.1110655e-09 7.7770165e-09 -389.42108 0 Loop time of 0.346428 on 1 procs for 510 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421080518 -389.421084386 -389.421084386 Force two-norm initial, final = 0.0430883 2.26482e-11 Force max component initial, final = 0.041053 1.08256e-11 Final line search alpha, max atom move = 1 1.08256e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30144 | 0.30144 | 0.30144 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010174 | 0.010174 | 0.010174 | 0.0 | 2.94 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.14 Other | | 0.03426 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 92719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92719 -389.42402 -389.42402 12.747557 31.967822 -3.2814127 9.5562605 -389.42402 0 92800 -389.42402 -389.42402 -0.044415294 -0.038044252 -0.050691348 -0.044510281 -389.42402 0 92900 -389.42402 -389.42402 -0.041995883 -0.056839082 -0.037769559 -0.031379008 -389.42402 0 93000 -389.42402 -389.42402 0.0021699596 -0.018352095 0.020835402 0.0040265717 -389.42402 0 93100 -389.42402 -389.42402 -0.00014813506 -0.00016426095 -0.00022586027 -5.4283954e-05 -389.42402 0 93200 -389.42402 -389.42402 -3.4077263e-06 -3.2870935e-07 4.1420377e-05 -5.1314846e-05 -389.42402 0 93300 -389.42402 -389.42402 -1.8119948e-09 -1.3090507e-07 -5.6369819e-10 1.2603279e-07 -389.42402 0 93400 -389.42402 -389.42402 4.9515892e-09 1.777427e-10 -9.3916216e-10 1.5616187e-08 -389.42402 0 93472 -389.42402 -389.42402 -1.4116058e-09 -1.9894212e-09 -2.8188881e-09 5.7349183e-10 -389.42402 0 Loop time of 0.51991 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424018312 -389.424021967 -389.424021967 Force two-norm initial, final = 0.0400394 6.12845e-12 Force max component initial, final = 0.0379828 3.34938e-12 Final line search alpha, max atom move = 1 3.34938e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45177 | 0.45177 | 0.45177 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 2.97 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.12 Other | | 0.05191 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 93472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93472 -389.42693 -389.42693 11.457668 29.41027 -4.1264687 9.089201 -389.42693 0 93500 -389.42693 -389.42693 -0.44195794 -2.4602739 0.85620456 0.27819551 -389.42693 0 93600 -389.42693 -389.42693 0.0067814286 0.010005602 0.0092662893 0.0010723943 -389.42693 0 93700 -389.42693 -389.42693 0.00030657178 0.00030702505 0.00029829776 0.00031439253 -389.42693 0 93800 -389.42693 -389.42693 1.358442e-06 2.3068634e-06 3.5870183e-06 -1.8185556e-06 -389.42693 0 93900 -389.42693 -389.42693 9.3685248e-08 1.7035222e-07 6.5161985e-08 4.554154e-08 -389.42693 0 94000 -389.42693 -389.42693 1.6704319e-09 2.2462767e-09 6.0870138e-09 -3.3219949e-09 -389.42693 0 94032 -389.42693 -389.42693 -1.2853496e-08 -1.4313989e-08 -1.9593219e-08 -4.6532795e-09 -389.42693 0 Loop time of 0.387538 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426926055 -389.426929563 -389.426929563 Force two-norm initial, final = 0.0371276 2.97788e-11 Force max component initial, final = 0.0349444 2.32808e-11 Final line search alpha, max atom move = 1 2.32808e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33671 | 0.33671 | 0.33671 | 0.0 | 86.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011496 | 0.011496 | 0.011496 | 0.0 | 2.97 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.13 Other | | 0.03873 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 94032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94032 -389.42979 -389.42979 10.450568 27.091298 -4.8935264 9.1539319 -389.42979 0 94100 -389.42979 -389.42979 0.0062114858 0.00048802558 0.015520267 0.0026261653 -389.42979 0 94200 -389.42979 -389.42979 0.00040820882 0.0042606653 0.0019655131 -0.0050015519 -389.42979 0 94300 -389.42979 -389.42979 0.0001460754 0.00020067677 0.00028488854 -4.7339117e-05 -389.42979 0 94400 -389.42979 -389.42979 -5.0938384e-07 2.7736788e-05 -2.3582752e-05 -5.6821879e-06 -389.42979 0 94500 -389.42979 -389.42979 -3.9654739e-08 -6.7900529e-08 -2.6539295e-08 -2.4524393e-08 -389.42979 0 94531 -389.42979 -389.42979 8.0463568e-09 1.991557e-08 2.3788559e-08 -1.9565059e-08 -389.42979 0 Loop time of 0.366884 on 1 procs for 499 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429786799 -389.429790284 -389.429790284 Force two-norm initial, final = 0.0347247 5.41487e-11 Force max component initial, final = 0.0321894 2.8266e-11 Final line search alpha, max atom move = 1 2.8266e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31823 | 0.31823 | 0.31823 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01102 | 0.01102 | 0.01102 | 0.0 | 3.00 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.13 Other | | 0.03708 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94531 -389.43258 -389.43258 9.7916293 25.064458 -5.5874432 9.8978729 -389.43258 0 94600 -389.43258 -389.43258 -0.40286969 -0.43362311 -0.45681062 -0.31817533 -389.43258 0 94700 -389.43258 -389.43258 -0.0025726712 -0.0084591948 0.0010654262 -0.00032424511 -389.43258 0 94800 -389.43258 -389.43258 -0.001639028 -0.0018312931 -0.0017230569 -0.0013627341 -389.43258 0 94900 -389.43258 -389.43258 -1.3286039e-07 -7.9352774e-07 -1.0735171e-06 1.4684636e-06 -389.43258 0 95000 -389.43258 -389.43258 -3.3206543e-06 -3.9521042e-06 -2.0577732e-06 -3.9520854e-06 -389.43258 0 95100 -389.43258 -389.43258 -5.5230793e-08 -4.1615227e-08 -5.8375496e-08 -6.5701655e-08 -389.43258 0 95153 -389.43258 -389.43258 3.3302609e-10 6.8524175e-10 4.0906608e-10 -9.5229565e-11 -389.43258 0 Loop time of 0.4437 on 1 procs for 622 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 = -389.432580494 -389.432584093 -389.432584093 Force two-norm initial, final = 0.0329841 3.06693e-12 Force max component initial, final = 0.0297815 8.51486e-13 Final line search alpha, max atom move = 1 8.51486e-13 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38449 | 0.38449 | 0.38449 | 0.0 | 86.66 Neigh | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.21 Comm | 0.013238 | 0.013238 | 0.013238 | 0.0 | 2.98 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.13 Other | | 0.04431 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 95153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95153 -389.43529 -389.43529 9.275645 23.076898 -6.0966661 10.846703 -389.43529 0 95200 -389.43529 -389.43529 0.48779537 -0.0045898885 0.71904516 0.74893085 -389.43529 0 95300 -389.43529 -389.43529 0.29358985 0.011518855 0.5681159 0.30113479 -389.43529 0 95400 -389.43529 -389.43529 0.29085674 0.099961724 0.31243095 0.46017756 -389.43529 0 95500 -389.43529 -389.43529 0.191358 0.11953167 0.26165996 0.19288237 -389.43529 0 95600 -389.43529 -389.43529 0.0053491136 0.0028355447 -0.0067743357 0.019986132 -389.43529 0 95700 -389.43529 -389.43529 0.0005897693 0.00057008786 0.00058558814 0.0006136319 -389.43529 0 95800 -389.43529 -389.43529 1.4890253e-06 -1.4390187e-06 -2.5037506e-06 8.4098453e-06 -389.43529 0 95900 -389.43529 -389.43529 -5.5458224e-09 -2.6292714e-07 1.0374413e-07 1.4254555e-07 -389.43529 0 96000 -389.43529 -389.43529 1.2587548e-08 1.4989423e-08 1.4412049e-08 8.3611709e-09 -389.43529 0 96024 -389.43529 -389.43529 2.7827099e-08 3.2985359e-08 2.061518e-08 2.9880757e-08 -389.43529 0 Loop time of 0.596875 on 1 procs for 871 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 = -389.435286447 -389.435290214 -389.435290214 Force two-norm initial, final = 0.0314682 5.85123e-11 Force max component initial, final = 0.0274202 3.91929e-11 Final line search alpha, max atom move = 1 3.91929e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51821 | 0.51821 | 0.51821 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017673 | 0.017673 | 0.017673 | 0.0 | 2.96 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.14 Other | | 0.06001 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96024 -389.43789 -389.43789 8.9195011 21.158584 -6.4325578 12.032477 -389.43789 0 96100 -389.43789 -389.43789 0.061559655 0.10919303 0.024727375 0.050758561 -389.43789 0 96200 -389.43789 -389.43789 0.037823397 0.022421477 0.028662985 0.06238573 -389.43789 0 96300 -389.43789 -389.43789 0.043745326 0.14251626 -0.0064625542 -0.0048177243 -389.43789 0 96400 -389.43789 -389.43789 -0.0046528003 -0.0057539589 -0.0041371412 -0.004067301 -389.43789 0 96500 -389.43789 -389.43789 -9.0299329e-06 3.1540542e-07 -3.3028271e-05 5.6230667e-06 -389.43789 0 96589 -389.43789 -389.43789 -1.5671255e-06 -1.1621285e-05 4.3555586e-06 2.5643496e-06 -389.43789 0 Loop time of 0.382306 on 1 procs for 565 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 = -389.43788552 -389.437889529 -389.437889529 Force two-norm initial, final = 0.0302648 1.59259e-08 Force max component initial, final = 0.0251411 1.38085e-08 Final line search alpha, max atom move = 1 1.38085e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33319 | 0.33319 | 0.33319 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011273 | 0.011273 | 0.011273 | 0.0 | 2.95 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.13 Other | | 0.03725 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96589 -389.44036 -389.44036 8.6057982 19.179228 -6.6978934 13.33606 -389.44036 0 96600 -389.44036 -389.44036 1.0943726 1.8607113 -0.30290667 1.7253133 -389.44036 0 96700 -389.44036 -389.44036 0.51706941 0.55104298 0.050551707 0.94961354 -389.44036 0 96800 -389.44036 -389.44036 0.25057141 0.34416368 0.19951943 0.20803113 -389.44036 0 96900 -389.44036 -389.44036 0.18822713 0.33713662 0.22439787 0.0031469122 -389.44036 0 97000 -389.44036 -389.44036 -0.0023449507 0.0023734521 -0.0079244441 -0.0014838602 -389.44036 0 97100 -389.44036 -389.44036 -0.012084337 -0.012525653 -0.013319456 -0.010407901 -389.44036 0 97200 -389.44036 -389.44036 -0.0044140917 -0.0045278252 -0.0046561797 -0.0040582701 -389.44036 0 97242 -389.44036 -389.44036 -0.0019649513 -0.0022766647 -0.0019271751 -0.0016910141 -389.44036 0 Loop time of 0.487435 on 1 procs for 653 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 = -389.440359194 -389.44036351 -389.44036351 Force two-norm initial, final = 0.0292609 4.66029e-06 Force max component initial, final = 0.0227894 2.70519e-06 Final line search alpha, max atom move = 1 2.70519e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42062 | 0.42062 | 0.42062 | 0.0 | 86.29 Neigh | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.18 Comm | 0.01462 | 0.01462 | 0.01462 | 0.0 | 3.00 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.12 Other | | 0.05055 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 97242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97242 -389.44269 -389.44269 8.3446855 17.168198 -6.8819412 14.747799 -389.44269 0 97300 -389.44269 -389.44269 -0.1688752 -0.11510928 -0.10846352 -0.28305281 -389.44269 0 97400 -389.44269 -389.44269 -0.17156716 -0.29884018 0.050082067 -0.26594338 -389.44269 0 97500 -389.44269 -389.44269 -0.13096953 -0.18287091 -0.10682076 -0.10321693 -389.44269 0 97600 -389.44269 -389.44269 0.00013944836 -0.033558192 -0.098759489 0.13273603 -389.44269 0 97700 -389.44269 -389.44269 -0.0011030013 -0.0013642878 -0.0016457565 -0.00029895943 -389.44269 0 97800 -389.44269 -389.44269 -1.6347466e-07 -5.6643732e-06 -2.9914168e-06 8.165366e-06 -389.44269 0 97900 -389.44269 -389.44269 5.2297388e-08 -9.1236039e-08 1.6401131e-07 8.4116892e-08 -389.44269 0 98000 -389.44269 -389.44269 -4.0616364e-09 -5.8918141e-09 -1.9720803e-09 -4.3210148e-09 -389.44269 0 98054 -389.44269 -389.44269 2.9410862e-08 3.331473e-08 4.0003485e-08 1.4914371e-08 -389.44269 0 Loop time of 0.574709 on 1 procs for 812 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 = -389.442689546 -389.442694243 -389.442694243 Force two-norm initial, final = 0.0285301 6.46694e-11 Force max component initial, final = 0.0204001 4.75355e-11 Final line search alpha, max atom move = 1 4.75355e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4955 | 0.4955 | 0.4955 | 0.0 | 86.22 Neigh | 0.0026901 | 0.0026901 | 0.0026901 | 0.0 | 0.47 Comm | 0.017485 | 0.017485 | 0.017485 | 0.0 | 3.04 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.13 Other | | 0.05816 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 98054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98054 -389.44486 -389.44486 8.1376611 15.119382 -6.9821971 16.275798 -389.44486 0 98100 -389.44486 -389.44486 0.3136758 0.26417725 0.46567134 0.2111788 -389.44486 0 98200 -389.44486 -389.44486 0.18293558 0.20306348 0.12781219 0.21793109 -389.44486 0 98300 -389.44486 -389.44486 0.070920872 0.14949139 0.046869277 0.016401951 -389.44486 0 98400 -389.44486 -389.44486 0.021982455 0.025928356 0.071063681 -0.031044673 -389.44486 0 98500 -389.44486 -389.44486 -0.00020741897 0.0024569905 -0.0064730222 0.0033937747 -389.44486 0 98600 -389.44486 -389.44486 -0.00018591464 7.6393645e-05 -0.00036825737 -0.00026588019 -389.44486 0 98700 -389.44486 -389.44486 -1.2678245e-05 -3.7108371e-05 7.0604038e-06 -7.9867682e-06 -389.44486 0 98800 -389.44486 -389.44486 1.0702874e-08 -1.6686242e-08 2.7942935e-08 2.0851928e-08 -389.44486 0 98900 -389.44486 -389.44486 -7.9660365e-08 -1.1889068e-07 -3.6302068e-08 -8.3788343e-08 -389.44486 0 98956 -389.44486 -389.44486 7.4391508e-09 1.9014231e-08 -1.9978713e-08 2.3281935e-08 -389.44486 0 Loop time of 0.616164 on 1 procs for 902 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 = -389.44485929 -389.444864455 -389.444864455 Force two-norm initial, final = 0.0281257 4.30191e-11 Force max component initial, final = 0.0193399 2.76649e-11 Final line search alpha, max atom move = 1 2.76649e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53209 | 0.53209 | 0.53209 | 0.0 | 86.35 Neigh | 0.0018241 | 0.0018241 | 0.0018241 | 0.0 | 0.30 Comm | 0.018445 | 0.018445 | 0.018445 | 0.0 | 2.99 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.12 Other | | 0.0629 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 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 : 98956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98956 -389.44685 -389.44685 7.9718288 12.993396 -6.9976978 17.919788 -389.44685 0 99000 -389.44686 -389.44686 -0.23277693 -0.2913595 -0.24870452 -0.15826678 -389.44686 0 99100 -389.44686 -389.44686 0.0044256885 0.0063949732 0.0084888191 -0.0016067269 -389.44686 0 99200 -389.44686 -389.44686 0.017542167 0.041357725 0.0090041025 0.0022646718 -389.44686 0 99249 -389.44686 -389.44686 -0.0020039418 -0.0023092089 -0.0019730655 -0.001729551 -389.44686 0 Loop time of 0.204956 on 1 procs for 293 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 = -389.446851734 -389.446857472 -389.446857472 Force two-norm initial, final = 0.0280726 4.94174e-06 Force max component initial, final = 0.0212937 2.74399e-06 Final line search alpha, max atom move = 1 2.74399e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17409 | 0.17409 | 0.17409 | 0.0 | 84.94 Neigh | 0.0035052 | 0.0035052 | 0.0035052 | 0.0 | 1.71 Comm | 0.006166 | 0.006166 | 0.006166 | 0.0 | 3.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.12 Other | | 0.0209 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 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 : 99249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99249 -389.44865 -389.44865 8.2004451 11.519159 -6.8404554 19.922631 -389.44865 0 99300 -389.44866 -389.44866 1.6863912 1.8618714 1.7489201 1.4483819 -389.44866 0 99400 -389.44866 -389.44866 0.022984665 0.033880034 0.019225243 0.015848718 -389.44866 0 99500 -389.44866 -389.44866 -1.1128756e-05 -0.00017541525 8.9986261e-05 5.2042722e-05 -389.44866 0 99593 -389.44866 -389.44866 8.4405578e-07 2.0178535e-05 -1.3345506e-05 -4.3008621e-06 -389.44866 0 Loop time of 0.226489 on 1 procs for 344 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 = -389.448650598 -389.448657117 -389.448657117 Force two-norm initial, final = 0.0290321 1.10152e-07 Force max component initial, final = 0.023674 2.64527e-08 Final line search alpha, max atom move = 1 2.64527e-08 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19545 | 0.19545 | 0.19545 | 0.0 | 86.30 Neigh | 0.0023925 | 0.0023925 | 0.0023925 | 0.0 | 1.06 Comm | 0.0067492 | 0.0067492 | 0.0067492 | 0.0 | 2.98 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.12 Other | | 0.02159 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 99593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99593 -389.45023 -389.45023 9.3922167 11.872693 -6.3627592 22.666716 -389.45023 0 99600 -389.45024 -389.45024 0.72543136 0.6138413 0.24767298 1.3147798 -389.45024 0 99700 -389.45024 -389.45024 -0.44723189 -0.41788058 -0.54139785 -0.38241726 -389.45024 0 99800 -389.45024 -389.45024 -0.25793977 -0.26421228 -0.2224956 -0.28711144 -389.45024 0 99900 -389.45024 -389.45024 -0.36993288 -0.25723369 -0.34524005 -0.50732489 -389.45024 0 100000 -389.45024 -389.45024 0.041651619 0.033629998 0.046382952 0.044941906 -389.45024 0 100100 -389.45024 -389.45024 0.0013778611 0.0014487346 0.0010673286 0.0016175203 -389.45024 0 100200 -389.45024 -389.45024 3.9252039e-05 0.00011288297 1.970917e-05 -1.4836024e-05 -389.45024 0 100221 -389.45024 -389.45024 -1.8247982e-05 -1.8864947e-05 -4.5306562e-05 9.4275635e-06 -389.45024 0 Loop time of 0.450186 on 1 procs for 628 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450233679 -389.450241411 -389.450241411 Force two-norm initial, final = 0.0318262 6.03912e-08 Force max component initial, final = 0.0269352 5.38406e-08 Final line search alpha, max atom move = 1 5.38406e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38801 | 0.38801 | 0.38801 | 0.0 | 86.19 Neigh | 0.0024321 | 0.0024321 | 0.0024321 | 0.0 | 0.54 Comm | 0.013637 | 0.013637 | 0.013637 | 0.0 | 3.03 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.13 Other | | 0.0454 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 100221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100221 -389.45158 -389.45158 3.8642997 8.0743877 -7.1018033 10.620315 -389.45158 0 100300 -389.45158 -389.45158 -2.1725839 -1.8839766 -3.3335609 -1.3002142 -389.45158 0 100400 -389.45158 -389.45158 0.065125141 -0.65502682 0.75330381 0.097098436 -389.45158 0 100500 -389.45158 -389.45158 0.040514125 0.21869387 -0.22594331 0.12879181 -389.45158 0 100600 -389.45158 -389.45158 0.00079410746 0.0010407418 -0.00093864144 0.002280222 -389.45158 0 100700 -389.45158 -389.45158 -0.030712002 -0.056774614 -0.013177833 -0.022183558 -389.45158 0 100726 -389.45158 -389.45158 -0.029557681 -0.015234767 -0.048563659 -0.024874616 -389.45158 0 Loop time of 0.340959 on 1 procs for 505 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 = -389.451580586 -389.451584779 -389.451584779 Force two-norm initial, final = 0.0182963 7.02282e-05 Force max component initial, final = 0.0126205 5.77124e-05 Final line search alpha, max atom move = 1 5.77124e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29489 | 0.29489 | 0.29489 | 0.0 | 86.49 Neigh | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.41 Comm | 0.010127 | 0.010127 | 0.010127 | 0.0 | 2.97 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.03 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.12 Other | | 0.03403 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 100726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100726 -389.45271 -389.45271 -9.9592981 -0.87540586 -9.3814192 -19.621069 -389.45271 0 100800 -389.45272 -389.45272 -1.1889811 -1.4055788 -0.7061525 -1.4552119 -389.45272 0 100900 -389.45272 -389.45272 -0.010417782 -0.086140342 0.0062909555 0.048596041 -389.45272 0 101000 -389.45272 -389.45272 -0.012261295 -0.0092242093 -0.025426061 -0.0021336142 -389.45272 0 101087 -389.45272 -389.45272 -4.9131837e-05 -3.5079756e-05 -8.0753862e-05 -3.1561891e-05 -389.45272 0 Loop time of 0.278087 on 1 procs for 361 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 = -389.452709716 -389.452716902 -389.452716902 Force two-norm initial, final = 0.0260786 4.83382e-07 Force max component initial, final = 0.0233169 1.23094e-07 Final line search alpha, max atom move = 1 1.23094e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23658 | 0.23658 | 0.23658 | 0.0 | 85.07 Neigh | 0.0033274 | 0.0033274 | 0.0033274 | 0.0 | 1.20 Comm | 0.0089021 | 0.0089021 | 0.0089021 | 0.0 | 3.20 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.13 Other | | 0.02886 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 101087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101087 -389.45364 -389.45364 -7.6422844 0.85897451 -8.6092478 -15.17658 -389.45364 0 101100 -389.45365 -389.45365 2.6032213 5.3493773 -2.0429358 4.5032224 -389.45365 0 101200 -389.45365 -389.45365 0.16101778 0.06687208 0.13921962 0.27696163 -389.45365 0 101300 -389.45365 -389.45365 0.27236534 0.37203766 0.13245252 0.31260585 -389.45365 0 101400 -389.45365 -389.45365 0.085314928 -0.026205636 0.1250894 0.15706102 -389.45365 0 101500 -389.45365 -389.45365 -0.012779986 -0.012586214 -0.017826781 -0.0079269633 -389.45365 0 101554 -389.45365 -389.45365 0.0014756934 0.0013645281 0.0016097353 0.0014528168 -389.45365 0 Loop time of 0.327117 on 1 procs for 467 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45364382 -389.453647982 -389.453647982 Force two-norm initial, final = 0.0209208 3.16925e-06 Force max component initial, final = 0.0180346 1.91281e-06 Final line search alpha, max atom move = 1 1.91281e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28279 | 0.28279 | 0.28279 | 0.0 | 86.45 Neigh | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.29 Comm | 0.0099151 | 0.0099151 | 0.0099151 | 0.0 | 3.03 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.13 Other | | 0.03293 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 101554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101554 -389.45434 -389.45434 -5.3972545 2.3256808 -7.782566 -10.734878 -389.45434 0 101600 -389.45434 -389.45434 0.51815523 1.4030235 -0.76137975 0.91282198 -389.45434 0 101700 -389.45434 -389.45434 0.5349438 -0.021151676 0.45522028 1.1707628 -389.45434 0 101800 -389.45434 -389.45434 -0.0056569885 -0.23562913 0.064255021 0.15440314 -389.45434 0 101900 -389.45434 -389.45434 0.025825783 -0.0035257564 0.12686234 -0.045859239 -389.45434 0 102000 -389.45434 -389.45434 0.00081480842 -0.0014562112 0.0077191056 -0.0038184692 -389.45434 0 102100 -389.45434 -389.45434 5.9393255e-07 -3.0866051e-06 1.1014334e-06 3.7669694e-06 -389.45434 0 102110 -389.45434 -389.45434 5.2450001e-05 7.2531354e-05 4.5072324e-05 3.9746325e-05 -389.45434 0 Loop time of 0.377197 on 1 procs for 556 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454336913 -389.454338976 -389.454338976 Force two-norm initial, final = 0.0161034 1.1242e-07 Force max component initial, final = 0.0127561 8.61848e-08 Final line search alpha, max atom move = 1 8.61848e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32733 | 0.32733 | 0.32733 | 0.0 | 86.78 Neigh | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.16 Comm | 0.011285 | 0.011285 | 0.011285 | 0.0 | 2.99 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.13 Other | | 0.03738 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 122.655 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 : 102110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102110 -389.45475 -389.45475 -3.1900622 3.5612353 -6.8628002 -6.2686218 -389.45475 0 102200 -389.45475 -389.45475 0.35768062 0.29415326 0.467298 0.31159059 -389.45475 0 102300 -389.45475 -389.45475 -0.07901925 -0.0056863172 -0.053362457 -0.17800897 -389.45475 0 102400 -389.45475 -389.45475 -0.06655769 -0.021016991 -0.051706156 -0.12694992 -389.45475 0 102500 -389.45475 -389.45475 -0.0010962256 -0.00099835935 -0.0015344458 -0.00075587157 -389.45475 0 102600 -389.45475 -389.45475 1.6717874e-06 -1.8838493e-05 8.4019292e-06 1.5451926e-05 -389.45475 0 102700 -389.45475 -389.45475 2.9352558e-08 3.4198171e-07 -2.7230623e-07 1.8382198e-08 -389.45475 0 102712 -389.45475 -389.45475 -1.75249e-07 -1.6199656e-07 -2.8105889e-07 -8.2691556e-08 -389.45475 0 Loop time of 0.409612 on 1 procs for 602 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45475311 -389.45475384 -389.45475384 Force two-norm initial, final = 0.0118793 7.12447e-10 Force max component initial, final = 0.00815477 3.33968e-10 Final line search alpha, max atom move = 1 3.33968e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35451 | 0.35451 | 0.35451 | 0.0 | 86.55 Neigh | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.15 Comm | 0.012082 | 0.012082 | 0.012082 | 0.0 | 2.95 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.13 Other | | 0.04175 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 102712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102712 -389.45486 -389.45486 -0.85143179 4.828164 -5.7794057 -1.6030536 -389.45486 0 102800 -389.45486 -389.45486 0.0010440859 0.0066468274 0.0018298553 -0.0053444249 -389.45486 0 102864 -389.45486 -389.45486 0.00089599593 0.00076787704 0.00074483679 0.001175274 -389.45486 0 Loop time of 0.103404 on 1 procs for 152 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454859394 -389.45485949 -389.45485949 Force two-norm initial, final = 0.00915377 1.96352e-06 Force max component initial, final = 0.00686734 1.39651e-06 Final line search alpha, max atom move = 1 1.39651e-06 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089712 | 0.089712 | 0.089712 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 3.06 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.13 Other | | 0.01037 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:11 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.29546 -388.29546 2977.6424 13.344301 13.344301 8906.2387 -388.29546 0 100 -389.22135 -389.22135 -276.16412 -484.46399 -484.45049 140.42211 -389.22135 0 200 -389.26489 -389.26489 -3.2369107 36.276374 14.476781 -60.463887 -389.26489 0 300 -389.27139 -389.27139 15.60251 4.0046027 16.996648 25.806279 -389.27139 0 400 -389.27178 -389.27178 3.9900897 1.3976159 11.352562 -0.77990895 -389.27178 0 500 -389.2718 -389.2718 -1.8974235 -2.0701807 -6.5331558 2.9110659 -389.2718 0 600 -389.27181 -389.27181 0.2926829 -0.49155424 0.62857545 0.74102748 -389.27181 0 700 -389.27181 -389.27181 -0.037444772 0.15903271 -0.075803147 -0.19556388 -389.27181 0 800 -389.27181 -389.27181 -0.011880113 -0.16610234 -0.055589111 0.18605111 -389.27181 0 859 -389.27181 -389.27181 0.025323421 0.042800784 -0.014734807 0.047904286 -389.27181 0 Loop time of 0.726249 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.29545911 -389.271809131 -389.271809131 Force two-norm initial, final = 11.5079 0.000107047 Force max component initial, final = 10.5675 5.67841e-05 Final line search alpha, max atom move = 1 5.67841e-05 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49762 | 0.49762 | 0.49762 | 0.0 | 68.52 Neigh | 0.13556 | 0.13556 | 0.13556 | 0.0 | 18.67 Comm | 0.029021 | 0.029021 | 0.029021 | 0.0 | 4.00 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06389 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 374 Dangerous builds = 270 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859 -389.01118 -389.01118 -1763.075 -1470.4088 -1447.1926 -2371.6235 -389.01118 0 900 -389.57797 -389.57797 206.49246 281.43988 205.07739 132.96011 -389.57797 0 1000 -389.64078 -389.64078 -22.504061 -30.257765 -56.061989 18.80757 -389.64078 0 1100 -389.6542 -389.6542 11.084148 -14.170264 44.528879 2.8938284 -389.6542 0 1200 -389.65679 -389.65679 -65.064563 -98.130285 -56.745671 -40.317733 -389.65679 0 1300 -389.65794 -389.65794 -23.76682 -13.64159 -20.529525 -37.129346 -389.65794 0 1400 -389.65801 -389.65801 0.29741537 0.3032755 0.40479898 0.18417164 -389.65801 0 1500 -389.65801 -389.65801 0.2743754 0.20736942 0.18259508 0.43316169 -389.65801 0 1600 -389.65801 -389.65801 -0.10342278 -0.16443293 -0.078475477 -0.067359931 -389.65801 0 1700 -389.65801 -389.65801 -0.05070081 -0.11459032 -0.055434875 0.017922766 -389.65801 0 1800 -389.65801 -389.65801 -0.27869625 -0.4968037 -0.54673987 0.20745484 -389.65801 0 1900 -389.65801 -389.65801 -0.22882404 -0.1486746 -0.14237741 -0.39542011 -389.65801 0 2000 -389.65801 -389.65801 0.015597571 -0.018473137 -0.0026968789 0.067962729 -389.65801 0 2100 -389.65801 -389.65801 -0.039958509 -0.032582331 -0.036833198 -0.050459998 -389.65801 0 2200 -389.65801 -389.65801 -0.040872769 -0.029467684 -0.011792278 -0.081358344 -389.65801 0 2300 -389.65801 -389.65801 -0.00017788043 -0.00031534426 -8.558756e-05 -0.00013270947 -389.65801 0 2310 -389.65801 -389.65801 -0.0079640243 -0.0081259229 -0.014010886 -0.0017552643 -389.65801 0 Loop time of 1.11454 on 1 procs for 1451 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 = -389.011182725 -389.658011662 -389.658011662 Force two-norm initial, final = 3.8745 1.96942e-05 Force max component initial, final = 2.83077 1.66299e-05 Final line search alpha, max atom move = 1 1.66299e-05 Iterations, force evaluations = 1451 2901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84632 | 0.84632 | 0.84632 | 0.0 | 75.93 Neigh | 0.12102 | 0.12102 | 0.12102 | 0.0 | 10.86 Comm | 0.040485 | 0.040485 | 0.040485 | 0.0 | 3.63 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1064 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 346 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2310 -389.42805 -389.42805 -38.813838 -934.45054 -90.929402 908.93843 -389.42805 0 2400 -389.43438 -389.43438 -2.5841943 -0.33044746 -1.7536816 -5.668454 -389.43438 0 2500 -389.4345 -389.4345 -0.26493971 -0.37676052 -0.07604808 -0.34201054 -389.4345 0 2600 -389.4345 -389.4345 -0.094588075 -0.092618271 -0.13937534 -0.051770617 -389.4345 0 2700 -389.4345 -389.4345 0.11665351 0.36368134 0.0083083906 -0.022029205 -389.4345 0 2800 -389.4345 -389.4345 -0.011216093 -0.074134712 0.043298179 -0.0028117471 -389.4345 0 2900 -389.4345 -389.4345 0.045186811 0.054585704 -0.080420804 0.16139553 -389.4345 0 3000 -389.4345 -389.4345 -0.10437538 -0.09188713 -0.10168628 -0.11955273 -389.4345 0 3100 -389.4345 -389.4345 0.0020599539 -0.0011638844 0.0034368925 0.0039068538 -389.4345 0 3200 -389.4345 -389.4345 -5.3523657e-05 -9.1928229e-05 -4.3715589e-05 -2.4927153e-05 -389.4345 0 3300 -389.4345 -389.4345 -5.3040453e-06 -5.8148232e-06 -4.8419522e-06 -5.2553607e-06 -389.4345 0 3400 -389.4345 -389.4345 -2.3677339e-08 5.3246194e-09 -5.0566389e-08 -2.5790246e-08 -389.4345 0 3459 -389.4345 -389.4345 1.1415574e-08 1.1544926e-08 1.1875044e-08 1.0826752e-08 -389.4345 0 Loop time of 0.840811 on 1 procs for 1149 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 = -389.428049776 -389.434501394 -389.434501394 Force two-norm initial, final = 1.55693 2.66226e-11 Force max component initial, final = 1.10925 1.41021e-11 Final line search alpha, max atom move = 1 1.41021e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69529 | 0.69529 | 0.69529 | 0.0 | 82.69 Neigh | 0.03525 | 0.03525 | 0.03525 | 0.0 | 4.19 Comm | 0.027267 | 0.027267 | 0.027267 | 0.0 | 3.24 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.12 Other | | 0.08177 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3459 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3459 -389.43439 -389.43439 1.108597 -6.1197287 3.1797628 6.2657568 -389.43439 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 3459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3459 -389.43439 -389.43439 1.108597 -6.1197287 3.1797628 6.2657568 -389.43439 0 3500 -389.43439 -389.43439 -0.17563373 -0.25370243 -0.34087074 0.067671993 -389.43439 0 3600 -389.43439 -389.43439 -0.041470353 0.061076989 -0.0032631341 -0.18222491 -389.43439 0 3700 -389.43439 -389.43439 -0.047081105 -0.060443676 -0.02487571 -0.055923929 -389.43439 0 3800 -389.43439 -389.43439 -0.00065701164 -0.0015039944 -0.0015662304 0.0010991898 -389.43439 0 3900 -389.43439 -389.43439 5.0879866e-07 5.3825612e-06 -4.3520231e-06 4.9585793e-07 -389.43439 0 4000 -389.43439 -389.43439 1.4239186e-07 1.354281e-07 1.395297e-07 1.5221777e-07 -389.43439 0 4100 -389.43439 -389.43439 5.5330487e-09 9.3511517e-09 1.0882231e-08 -3.6342363e-09 -389.43439 0 4186 -389.43439 -389.43439 -5.2571531e-10 -3.4269595e-10 -8.5512541e-10 -3.7932456e-10 -389.43439 0 Loop time of 0.491407 on 1 procs for 727 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 = -389.434393371 -389.434393719 -389.434393719 Force two-norm initial, final = 0.0110913 1.87198e-12 Force max component initial, final = 0.00743937 1.0153e-12 Final line search alpha, max atom move = 1 1.0153e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42576 | 0.42576 | 0.42576 | 0.0 | 86.64 Neigh | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.12 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 3.03 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.14 Other | | 0.04931 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4186 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4186 -389.43434 -389.43434 1.8993601 -4.596052 3.4903303 6.803802 -389.43434 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 4186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4186 -389.43434 -389.43434 1.8993601 -4.596052 3.4903303 6.803802 -389.43434 0 4200 -389.43434 -389.43434 -0.067961425 0.0048055803 0.062087706 -0.27077756 -389.43434 0 4300 -389.43434 -389.43434 -0.0016025961 -0.13968503 -0.16506377 0.29994101 -389.43434 0 4400 -389.43434 -389.43434 0.021036027 -0.057814531 0.0083782718 0.11254434 -389.43434 0 4500 -389.43434 -389.43434 0.013316206 -0.0051060865 -0.049323844 0.09437855 -389.43434 0 4600 -389.43434 -389.43434 -0.00051073677 -0.0028189317 0.0012769833 9.7381419e-06 -389.43434 0 4676 -389.43434 -389.43434 -3.352736e-05 -0.00018394096 0.00018837433 -0.00010501545 -389.43434 0 Loop time of 0.332854 on 1 procs for 490 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4343389 -389.4343393 -389.4343393 Force two-norm initial, final = 0.0106305 6.47307e-07 Force max component initial, final = 0.00807822 2.23659e-07 Final line search alpha, max atom move = 1 2.23659e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28768 | 0.28768 | 0.28768 | 0.0 | 86.43 Neigh | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.26 Comm | 0.0099895 | 0.0099895 | 0.0099895 | 0.0 | 3.00 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.13 Other | | 0.0338 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4676 -389.43433 -389.43433 2.6830333 -3.0982304 3.8054595 7.3418709 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 4676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4676 -389.43433 -389.43433 2.6830333 -3.0982304 3.8054595 7.3418709 -389.43433 0 4700 -389.43433 -389.43433 -0.41860582 -1.1960814 -0.19949446 0.1397584 -389.43433 0 4800 -389.43433 -389.43433 -0.030326526 -0.03167381 -0.020315636 -0.038990131 -389.43433 0 4900 -389.43433 -389.43433 -0.037222319 0.015323512 -0.13173904 0.0047485756 -389.43433 0 5000 -389.43433 -389.43433 -0.003267305 -0.0057078097 -0.00047941314 -0.0036146922 -389.43433 0 5100 -389.43433 -389.43433 0.0043177788 0.005474458 0.0047598502 0.0027190284 -389.43433 0 5183 -389.43433 -389.43433 -7.3825675e-08 3.6333247e-07 -4.0498703e-07 -1.7982247e-07 -389.43433 0 Loop time of 0.348188 on 1 procs for 507 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434334367 -389.43433483 -389.43433483 Force two-norm initial, final = 0.0105336 3.35906e-09 Force max component initial, final = 0.00871712 8.80695e-10 Final line search alpha, max atom move = 1 8.80695e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3016 | 0.3016 | 0.3016 | 0.0 | 86.62 Neigh | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.17 Comm | 0.010684 | 0.010684 | 0.010684 | 0.0 | 3.07 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.04 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.12 Other | | 0.03476 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5183 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5183 -389.43438 -389.43438 3.4858317 -1.604796 4.1545779 7.9077131 -389.43438 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 5183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5183 -389.43438 -389.43438 3.4858317 -1.604796 4.1545779 7.9077131 -389.43438 0 5200 -389.43438 -389.43438 -0.17055272 -0.16310957 -0.22828942 -0.12025916 -389.43438 0 5300 -389.43438 -389.43438 -0.013225885 0.0069384538 0.0075301548 -0.054146265 -389.43438 0 5400 -389.43438 -389.43438 -0.012821172 -0.0061614776 -0.022648643 -0.0096533962 -389.43438 0 5500 -389.43438 -389.43438 -0.0013619041 0.00034417627 -0.0041311871 -0.00029870138 -389.43438 0 5600 -389.43438 -389.43438 0.00013367132 -0.00095164298 0.0003126663 0.0010399906 -389.43438 0 5700 -389.43438 -389.43438 2.534498e-07 -4.669609e-06 3.8756067e-06 1.5543517e-06 -389.43438 0 5731 -389.43438 -389.43438 -9.7188901e-07 5.607174e-07 -1.8190293e-06 -1.6573551e-06 -389.43438 0 Loop time of 0.361171 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434376466 -389.43437701 -389.43437701 Force two-norm initial, final = 0.0108367 4.33421e-09 Force max component initial, final = 0.00938901 2.15979e-09 Final line search alpha, max atom move = 1 2.15979e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31247 | 0.31247 | 0.31247 | 0.0 | 86.52 Neigh | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.17 Comm | 0.010794 | 0.010794 | 0.010794 | 0.0 | 2.99 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.13 Other | | 0.03672 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5731 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5731 -389.43435 -389.43435 -1.8365055 0.63285404 -2.1212567 -4.0211138 -389.43435 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 5731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5731 -389.43435 -389.43435 -1.8365055 0.63285404 -2.1212567 -4.0211138 -389.43435 0 5800 -389.43435 -389.43435 0.040754187 0.053025009 0.040903727 0.028333826 -389.43435 0 5900 -389.43435 -389.43435 0.006482007 0.0048107676 0.018221463 -0.0035862094 -389.43435 0 6000 -389.43435 -389.43435 0.0043377695 0.0028191399 0.00072569135 0.0094684774 -389.43435 0 6100 -389.43435 -389.43435 8.1134447e-06 1.5152843e-05 4.4531783e-07 8.7421735e-06 -389.43435 0 6195 -389.43435 -389.43435 7.2957809e-10 -1.0661999e-09 1.0799061e-08 -7.5441272e-09 -389.43435 0 Loop time of 0.34105 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434350155 -389.434350296 -389.434350296 Force two-norm initial, final = 0.00548224 3.41434e-10 Force max component initial, final = 0.0047744 6.88391e-11 Final line search alpha, max atom move = 1 6.88391e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29479 | 0.29479 | 0.29479 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010265 | 0.010265 | 0.010265 | 0.0 | 3.01 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.13 Other | | 0.03548 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6195 -389.43433 -389.43433 -1.6331345 1.0048998 -2.0290324 -3.8752707 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 6195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6195 -389.43433 -389.43433 -1.6331345 1.0048998 -2.0290324 -3.8752707 -389.43433 0 6200 -389.43433 -389.43433 1.6988884 -1.1368724 3.1449793 3.0885583 -389.43433 0 6300 -389.43433 -389.43433 0.0057147553 0.0076714289 0.0076132666 0.0018595703 -389.43433 0 6400 -389.43433 -389.43433 0.0057028771 0.0063865162 0.0014293038 0.0092928113 -389.43433 0 6402 -389.43433 -389.43433 0.027861243 0.02056797 0.011968713 0.051047045 -389.43433 0 Loop time of 0.151374 on 1 procs for 207 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4343347 -389.43433483 -389.43433483 Force two-norm initial, final = 0.005358 6.70519e-05 Force max component initial, final = 0.00460122 6.06097e-05 Final line search alpha, max atom move = 1 6.06097e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13089 | 0.13089 | 0.13089 | 0.0 | 86.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046139 | 0.0046139 | 0.0046139 | 0.0 | 3.05 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.12 Other | | 0.01563 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6402 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6402 -389.43433 -389.43433 -1.4052574 1.3976312 -1.9301685 -3.6832351 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 6402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6402 -389.43433 -389.43433 -1.4052574 1.3976312 -1.9301685 -3.6832351 -389.43433 0 6500 -389.43433 -389.43433 -0.023206834 -0.022779453 0.00085947027 -0.04770052 -389.43433 0 6578 -389.43433 -389.43433 -0.0062278337 -0.0043767417 -0.027835141 0.013528381 -389.43433 0 Loop time of 0.130281 on 1 procs for 176 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 = -389.434330906 -389.434331027 -389.434331027 Force two-norm initial, final = 0.00523488 3.77582e-05 Force max component initial, final = 0.00437319 3.30492e-05 Final line search alpha, max atom move = 1 3.30492e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11212 | 0.11212 | 0.11212 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004528 | 0.004528 | 0.004528 | 0.0 | 3.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.13 Other | | 0.01345 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6578 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6578 -389.43434 -389.43434 -1.2426614 1.744734 -1.8884415 -3.5842768 -389.43434 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 6578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6578 -389.43434 -389.43434 -1.2426614 1.744734 -1.8884415 -3.5842768 -389.43434 0 6600 -389.43434 -389.43434 0.021754891 -0.018136307 0.10820328 -0.024802303 -389.43434 0 6700 -389.43434 -389.43434 0.019845504 0.027776045 0.028715363 0.0030451041 -389.43434 0 6800 -389.43434 -389.43434 4.964042e-06 1.4752961e-05 4.367395e-05 -4.3534785e-05 -389.43434 0 6870 -389.43434 -389.43434 1.7965982e-07 6.490319e-07 -1.7172903e-06 1.6072378e-06 -389.43434 0 Loop time of 0.188087 on 1 procs for 292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434339189 -389.4343393 -389.4343393 Force two-norm initial, final = 0.00526021 4.62131e-09 Force max component initial, final = 0.00425568 2.03897e-09 Final line search alpha, max atom move = 1 2.03897e-09 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16377 | 0.16377 | 0.16377 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056345 | 0.0056345 | 0.0056345 | 0.0 | 3.00 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.03 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.13 Other | | 0.01838 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6870 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6870 -389.43433 -389.43433 0.59536359 -0.91775619 0.92061772 1.7832292 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 6870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6870 -389.43433 -389.43433 0.59536359 -0.91775619 0.92061772 1.7832292 -389.43433 0 6900 -389.43433 -389.43433 -0.0015419754 -0.091684472 0.074881533 0.012177013 -389.43433 0 7000 -389.43433 -389.43433 0.0017043846 0.00159178 0.0018766407 0.0016447331 -389.43433 0 7100 -389.43433 -389.43433 6.3763367e-06 6.6000451e-06 8.5389235e-06 3.9900416e-06 -389.43433 0 7132 -389.43433 -389.43433 -1.8375768e-05 -1.7578361e-05 -1.8920712e-05 -1.862823e-05 -389.43433 0 Loop time of 0.178762 on 1 procs for 262 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 = -389.434333601 -389.434333629 -389.434333629 Force two-norm initial, final = 0.00263118 3.85758e-08 Force max component initial, final = 0.00211726 2.24649e-08 Final line search alpha, max atom move = 1 2.24649e-08 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15496 | 0.15496 | 0.15496 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005348 | 0.005348 | 0.005348 | 0.0 | 2.99 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.12 Other | | 0.01818 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7132 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7132 -389.43433 -389.43433 0.64429462 -0.82454632 0.94048531 1.8169449 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 7132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7132 -389.43433 -389.43433 0.64429462 -0.82454632 0.94048531 1.8169449 -389.43433 0 7200 -389.43433 -389.43433 -0.0019723746 -0.00060063234 -0.017034832 0.011718341 -389.43433 0 7291 -389.43433 -389.43433 0.0031840652 -0.00021787149 0.0079081851 0.0018618819 -389.43433 0 Loop time of 0.107171 on 1 procs for 159 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434330999 -389.434331027 -389.434331027 Force two-norm initial, final = 0.00263081 1.00428e-05 Force max component initial, final = 0.00215729 9.38954e-06 Final line search alpha, max atom move = 1 9.38954e-06 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092975 | 0.092975 | 0.092975 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003231 | 0.003231 | 0.003231 | 0.0 | 3.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.14 Other | | 0.0108 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7291 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7291 -389.43433 -389.43433 0.69673492 -0.73158569 0.96881192 1.8529785 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 7291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7291 -389.43433 -389.43433 0.69673492 -0.73158569 0.96881192 1.8529785 -389.43433 0 7300 -389.43433 -389.43433 0.065577463 0.073214659 0.012796687 0.11072104 -389.43433 0 7400 -389.43433 -389.43433 0.0020319363 0.0071742585 0.0066282994 -0.0077067491 -389.43433 0 7500 -389.43433 -389.43433 0.0034771667 0.0027806313 0.0047267674 0.0029241013 -389.43433 0 7600 -389.43433 -389.43433 8.4637104e-06 -6.5490493e-06 1.2427441e-05 1.9512739e-05 -389.43433 0 7700 -389.43433 -389.43433 -3.4833533e-08 1.8177789e-06 6.0321795e-07 -2.5254974e-06 -389.43433 0 7800 -389.43433 -389.43433 -6.1901602e-08 3.9756676e-08 -5.5895873e-08 -1.6956561e-07 -389.43433 0 7900 -389.43433 -389.43433 5.8524254e-09 2.2043437e-09 -1.8620168e-08 3.3973101e-08 -389.43433 0 8000 -389.43433 -389.43433 -1.178572e-10 -8.4740303e-11 -3.8197422e-10 1.1314292e-10 -389.43433 0 8100 -389.43433 -389.43433 1.452891e-09 1.7715457e-09 2.0338374e-09 5.5328989e-10 -389.43433 0 8101 -389.43433 -389.43433 -3.268677e-10 -2.6776183e-10 1.0425979e-10 -8.1710107e-10 -389.43433 0 Loop time of 0.568625 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434331415 -389.434331445 -389.434331445 Force two-norm initial, final = 0.00264269 1.44508e-12 Force max component initial, final = 0.00220008 9.70159e-13 Final line search alpha, max atom move = 1 9.70159e-13 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49259 | 0.49259 | 0.49259 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01705 | 0.01705 | 0.01705 | 0.0 | 3.00 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.13 Other | | 0.0581 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8101 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8101 -389.43433 -389.43433 -0.35250908 0.35495912 -0.48295239 -0.92953397 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 8101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8101 -389.43433 -389.43433 -0.35250908 0.35495912 -0.48295239 -0.92953397 -389.43433 0 8200 -389.43433 -389.43433 0.023100681 0.016808367 0.041718989 0.010774688 -389.43433 0 8300 -389.43433 -389.43433 0.0019673171 0.0011516052 -0.0019894156 0.0067397618 -389.43433 0 8364 -389.43433 -389.43433 0.00052041546 -0.00010310055 0.00010164544 0.0015627015 -389.43433 0 Loop time of 0.167997 on 1 procs for 263 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434330855 -389.434330862 -389.434330862 Force two-norm initial, final = 0.00131956 1.91603e-06 Force max component initial, final = 0.00110366 1.85543e-06 Final line search alpha, max atom move = 1 1.85543e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14614 | 0.14614 | 0.14614 | 0.0 | 86.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050588 | 0.0050588 | 0.0050588 | 0.0 | 3.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.13 Other | | 0.01655 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8364 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8364 -389.43433 -389.43433 -0.33964796 0.37812125 -0.47768421 -0.91938092 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 8364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8364 -389.43433 -389.43433 -0.33964796 0.37812125 -0.47768421 -0.91938092 -389.43433 0 8400 -389.43433 -389.43433 -0.0087374445 -0.024737713 -0.0013766292 -9.7991575e-05 -389.43433 0 8500 -389.43433 -389.43433 -0.001483028 -0.0013375688 -0.0018365051 -0.0012750101 -389.43433 0 8600 -389.43433 -389.43433 -0.00049082247 -0.00047572459 -0.00044176921 -0.0005549736 -389.43433 0 8679 -389.43433 -389.43433 3.7858294e-05 4.8169117e-05 4.4112492e-05 2.1293273e-05 -389.43433 0 Loop time of 0.223846 on 1 procs for 315 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43433102 -389.434331027 -389.434331027 Force two-norm initial, final = 0.00131569 1.19135e-07 Force max component initial, final = 0.0010916 5.71921e-08 Final line search alpha, max atom move = 1 5.71921e-08 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19406 | 0.19406 | 0.19406 | 0.0 | 86.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067089 | 0.0067089 | 0.0067089 | 0.0 | 3.00 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.12 Other | | 0.02274 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8679 -389.43433 -389.43433 0.16868921 -0.19174903 0.23831516 0.4595015 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 8679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8679 -389.43433 -389.43433 0.16868921 -0.19174903 0.23831516 0.4595015 -389.43433 0 8700 -389.43433 -389.43433 -0.0087721114 -0.030183079 -0.068064601 0.071931345 -389.43433 0 8736 -389.43433 -389.43433 -0.00077586619 -0.00072621323 -0.010296631 0.0086952458 -389.43433 0 Loop time of 0.0363369 on 1 procs for 57 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 = -389.434330849 -389.434330851 -389.434330851 Force two-norm initial, final = 0.000658463 1.62768e-05 Force max component initial, final = 0.000545575 1.22254e-05 Final line search alpha, max atom move = 1 1.22254e-05 Iterations, force evaluations = 57 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031597 | 0.031597 | 0.031597 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 3.06 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.16 Other | | 0.003551 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8736 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8736 -389.43433 -389.43433 0.17095624 -0.18670433 0.22925709 0.47031595 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 8736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8736 -389.43433 -389.43433 0.17095624 -0.18670433 0.22925709 0.47031595 -389.43433 0 8800 -389.43433 -389.43433 0.0035734433 0.0035142278 0.0035157415 0.0036903607 -389.43433 0 8900 -389.43433 -389.43433 1.7965784e-06 3.1630955e-06 5.6434352e-08 2.1702053e-06 -389.43433 0 9000 -389.43433 -389.43433 5.4425912e-07 -4.3013772e-07 1.3781205e-06 6.847946e-07 -389.43433 0 9088 -389.43433 -389.43433 -1.5601368e-08 -1.7060454e-08 -1.4173359e-08 -1.5570289e-08 -389.43433 0 Loop time of 0.251242 on 1 procs for 352 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 = -389.43433086 -389.434330862 -389.434330862 Force two-norm initial, final = 0.000662677 3.24448e-11 Force max component initial, final = 0.000558415 2.02562e-11 Final line search alpha, max atom move = 1 2.02562e-11 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21565 | 0.21565 | 0.21565 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075479 | 0.0075479 | 0.0075479 | 0.0 | 3.00 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.13 Other | | 0.02766 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9088 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9088 -389.43433 -389.43433 -0.086224386 0.092318219 -0.11993279 -0.23105859 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 9088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9088 -389.43433 -389.43433 -0.086224386 0.092318219 -0.11993279 -0.23105859 -389.43433 0 9100 -389.43433 -389.43433 0.016150374 0.021210346 0.069134304 -0.041893528 -389.43433 0 9200 -389.43433 -389.43433 -2.3275014e-06 4.0103874e-05 -7.7871375e-06 -3.9299241e-05 -389.43433 0 9300 -389.43433 -389.43433 1.0742889e-07 -3.0220528e-06 1.9701936e-06 1.3741459e-06 -389.43433 0 9336 -389.43433 -389.43433 7.5677374e-09 -2.8408233e-07 2.6236091e-09 3.0416193e-07 -389.43433 0 Loop time of 0.167451 on 1 procs for 248 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434330832 -389.434330833 -389.434330833 Force two-norm initial, final = 0.000329516 5.18707e-10 Force max component initial, final = 0.000274341 3.61138e-10 Final line search alpha, max atom move = 1 3.61138e-10 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14518 | 0.14518 | 0.14518 | 0.0 | 86.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052385 | 0.0052385 | 0.0052385 | 0.0 | 3.13 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.04 Modify | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.14 Other | | 0.01674 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9336 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9336 -389.43433 -389.43433 -0.085453668 0.093772322 -0.11961101 -0.23052231 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 9336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9336 -389.43433 -389.43433 -0.085453668 0.093772322 -0.11961101 -0.23052231 -389.43433 0 9400 -389.43433 -389.43433 -0.00018310974 -0.00027291648 3.5374749e-05 -0.00031178748 -389.43433 0 9431 -389.43433 -389.43433 3.1675889e-05 1.1712919e-05 2.8434061e-05 5.4880688e-05 -389.43433 0 Loop time of 0.0642569 on 1 procs for 95 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 = -389.43433085 -389.434330851 -389.434330851 Force two-norm initial, final = 0.000329388 3.62566e-07 Force max component initial, final = 0.000273704 9.52168e-08 Final line search alpha, max atom move = 1 9.52168e-08 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055777 | 0.055777 | 0.055777 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019441 | 0.0019441 | 0.0019441 | 0.0 | 3.03 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.12 Other | | 0.006441 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9431 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9431 -389.43433 -389.43433 0.042668959 -0.047042325 0.059795024 0.11525418 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 9431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9431 -389.43433 -389.43433 0.042668959 -0.047042325 0.059795024 0.11525418 -389.43433 0 9500 -389.43433 -389.43433 0.00028840869 0.0002709337 0.00032256215 0.00027173023 -389.43433 0 9600 -389.43433 -389.43433 5.6141393e-08 9.0371206e-07 -1.6718703e-06 9.365824e-07 -389.43433 0 9666 -389.43433 -389.43433 6.2447915e-09 -1.4809258e-08 -5.2667617e-09 3.8810394e-08 -389.43433 0 Loop time of 0.154842 on 1 procs for 235 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 = -389.434330836 -389.434330836 -389.434330836 Force two-norm initial, final = 0.000164748 2.88457e-10 Force max component initial, final = 0.000136844 7.36839e-11 Final line search alpha, max atom move = 1 7.36839e-11 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13458 | 0.13458 | 0.13458 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004715 | 0.004715 | 0.004715 | 0.0 | 3.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.13 Other | | 0.01531 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9666 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9666 -389.43433 -389.43433 0.042829877 -0.046690458 0.059846884 0.11533321 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 9666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9666 -389.43433 -389.43433 0.042829877 -0.046690458 0.059846884 0.11533321 -389.43433 0 9700 -389.43433 -389.43433 -0.00091217035 -0.010688403 -0.0039458397 0.011897731 -389.43433 0 9784 -389.43433 -389.43433 -4.0128202e-06 -5.5095899e-05 1.8825599e-05 2.4231839e-05 -389.43433 0 Loop time of 0.0778818 on 1 procs for 118 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434330833 -389.434330833 -389.434330833 Force two-norm initial, final = 0.000164709 1.10309e-07 Force max component initial, final = 0.000136937 6.54165e-08 Final line search alpha, max atom move = 1 6.54165e-08 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067636 | 0.067636 | 0.067636 | 0.0 | 86.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023942 | 0.0023942 | 0.0023942 | 0.0 | 3.07 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.13 Other | | 0.007734 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9784 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9784 -389.43433 -389.43433 0.043018545 -0.046381925 0.059946164 0.1154914 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 9784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9784 -389.43433 -389.43433 0.043018545 -0.046381925 0.059946164 0.1154914 -389.43433 0 9800 -389.43433 -389.43433 -0.0025667477 -0.031457868 0.0080162881 0.015741337 -389.43433 0 9826 -389.43433 -389.43433 0.0083313017 0.00933209 0.0073327009 0.0083291143 -389.43433 0 Loop time of 0.031549 on 1 procs for 42 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 = -389.434330842 -389.434330842 -389.434330842 Force two-norm initial, final = 0.000164797 1.73029e-05 Force max component initial, final = 0.000137125 1.10802e-05 Final line search alpha, max atom move = 1 1.10802e-05 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027334 | 0.027334 | 0.027334 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 2.99 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.13 Other | | 0.003212 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9826 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9826 -389.43433 -389.43433 -0.01320246 0.032453404 -0.022640738 -0.049420045 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 9826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9826 -389.43433 -389.43433 -0.01320246 0.032453404 -0.022640738 -0.049420045 -389.43433 0 9900 -389.43433 -389.43433 -1.0431762e-05 -8.5000647e-05 2.9460532e-05 2.4244828e-05 -389.43433 0 10000 -389.43433 -389.43433 -4.4122593e-09 -1.1230868e-08 -9.9614483e-09 7.9555382e-09 -389.43433 0 10085 -389.43433 -389.43433 -2.3173407e-09 -3.5415548e-09 -4.7369524e-09 1.326485e-09 -389.43433 0 Loop time of 0.169136 on 1 procs for 259 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 = -389.434330836 -389.434330836 -389.434330836 Force two-norm initial, final = 7.55954e-05 8.22608e-12 Force max component initial, final = 5.86774e-05 5.62428e-12 Final line search alpha, max atom move = 1 5.62428e-12 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14686 | 0.14686 | 0.14686 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005131 | 0.005131 | 0.005131 | 0.0 | 3.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.13 Other | | 0.01689 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10085 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10085 -389.43433 -389.43433 -0.021485504 0.023212377 -0.029953297 -0.057715592 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 10085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10085 -389.43433 -389.43433 -0.021485504 0.023212377 -0.029953297 -0.057715592 -389.43433 0 10100 -389.43433 -389.43433 0.0061636667 0.0010206016 -0.0017735249 0.019243923 -389.43433 0 10200 -389.43433 -389.43433 1.0263269e-05 2.6243027e-05 1.5181078e-05 -1.0634299e-05 -389.43433 0 10233 -389.43433 -389.43433 -6.0297624e-06 -6.9429998e-06 -8.3279366e-06 -2.8183507e-06 -389.43433 0 Loop time of 0.113252 on 1 procs for 148 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 = -389.434330833 -389.434330833 -389.434330833 Force two-norm initial, final = 8.23666e-05 1.47866e-08 Force max component initial, final = 6.85269e-05 9.88793e-09 Final line search alpha, max atom move = 1 9.88793e-09 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098094 | 0.098094 | 0.098094 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033484 | 0.0033484 | 0.0033484 | 0.0 | 2.96 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.05 Modify | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.12 Other | | 0.01161 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10233 -389.43433 -389.43433 -0.02144336 0.023296341 -0.029941509 -0.057684913 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 10233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10233 -389.43433 -389.43433 -0.02144336 0.023296341 -0.029941509 -0.057684913 -389.43433 0 10300 -389.43433 -389.43433 9.2765346e-06 -2.8689e-05 7.1991279e-05 -1.5472675e-05 -389.43433 0 10354 -389.43433 -389.43433 2.198261e-06 1.7604699e-06 -1.8080619e-06 6.6423749e-06 -389.43433 0 Loop time of 0.075942 on 1 procs for 121 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434330833 -389.434330833 -389.434330833 Force two-norm initial, final = 8.23629e-05 3.91156e-08 Force max component initial, final = 6.84905e-05 1.21116e-08 Final line search alpha, max atom move = 1 1.21116e-08 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06635 | 0.06635 | 0.06635 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023487 | 0.0023487 | 0.0023487 | 0.0 | 3.09 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.12 Other | | 0.007134 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:07 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.29546 -388.29546 2977.6424 13.344301 13.344301 8906.2387 -388.29546 0 100 -389.22135 -389.22135 -276.16412 -484.46399 -484.45049 140.42211 -389.22135 0 200 -389.26489 -389.26489 -3.2369107 36.276374 14.476781 -60.463887 -389.26489 0 300 -389.27139 -389.27139 15.60251 4.0046027 16.996648 25.806279 -389.27139 0 400 -389.27178 -389.27178 3.9900897 1.3976159 11.352562 -0.77990895 -389.27178 0 500 -389.2718 -389.2718 -1.8974235 -2.0701807 -6.5331558 2.9110659 -389.2718 0 600 -389.27181 -389.27181 0.2926829 -0.49155424 0.62857545 0.74102748 -389.27181 0 700 -389.27181 -389.27181 -0.037444772 0.15903271 -0.075803147 -0.19556388 -389.27181 0 800 -389.27181 -389.27181 -0.011880113 -0.16610234 -0.055589111 0.18605111 -389.27181 0 859 -389.27181 -389.27181 0.025323421 0.042800784 -0.014734807 0.047904286 -389.27181 0 Loop time of 0.698981 on 1 procs for 859 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 = -388.29545911 -389.271809131 -389.271809131 Force two-norm initial, final = 11.5079 0.000107047 Force max component initial, final = 10.5675 5.67841e-05 Final line search alpha, max atom move = 1 5.67841e-05 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47752 | 0.47752 | 0.47752 | 0.0 | 68.32 Neigh | 0.13151 | 0.13151 | 0.13151 | 0.0 | 18.81 Comm | 0.028402 | 0.028402 | 0.028402 | 0.0 | 4.06 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0614 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 374 Dangerous builds = 270 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859 -389.01118 -389.01118 -1763.075 -1470.4088 -1447.1926 -2371.6235 -389.01118 0 900 -389.57797 -389.57797 206.49246 281.43988 205.07739 132.96011 -389.57797 0 1000 -389.64078 -389.64078 -22.504061 -30.257765 -56.061989 18.80757 -389.64078 0 1100 -389.6542 -389.6542 11.084148 -14.170264 44.528879 2.8938284 -389.6542 0 1200 -389.65679 -389.65679 -65.064563 -98.130285 -56.745671 -40.317733 -389.65679 0 1300 -389.65794 -389.65794 -23.76682 -13.64159 -20.529525 -37.129346 -389.65794 0 1400 -389.65801 -389.65801 0.29741537 0.3032755 0.40479898 0.18417164 -389.65801 0 1500 -389.65801 -389.65801 0.2743754 0.20736942 0.18259508 0.43316169 -389.65801 0 1600 -389.65801 -389.65801 -0.10342278 -0.16443293 -0.078475477 -0.067359931 -389.65801 0 1700 -389.65801 -389.65801 -0.05070081 -0.11459032 -0.055434875 0.017922766 -389.65801 0 1800 -389.65801 -389.65801 -0.27869625 -0.4968037 -0.54673987 0.20745484 -389.65801 0 1900 -389.65801 -389.65801 -0.22882404 -0.1486746 -0.14237741 -0.39542011 -389.65801 0 2000 -389.65801 -389.65801 0.015597571 -0.018473137 -0.0026968789 0.067962729 -389.65801 0 2100 -389.65801 -389.65801 -0.039958509 -0.032582331 -0.036833198 -0.050459998 -389.65801 0 2200 -389.65801 -389.65801 -0.040872769 -0.029467684 -0.011792278 -0.081358344 -389.65801 0 2300 -389.65801 -389.65801 -0.00017788043 -0.00031534426 -8.558756e-05 -0.00013270947 -389.65801 0 2310 -389.65801 -389.65801 -0.0079640243 -0.0081259229 -0.014010886 -0.0017552643 -389.65801 0 Loop time of 1.10567 on 1 procs for 1451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011182725 -389.658011662 -389.658011662 Force two-norm initial, final = 3.8745 1.96942e-05 Force max component initial, final = 2.83077 1.66299e-05 Final line search alpha, max atom move = 1 1.66299e-05 Iterations, force evaluations = 1451 2901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84036 | 0.84036 | 0.84036 | 0.0 | 76.00 Neigh | 0.11944 | 0.11944 | 0.11944 | 0.0 | 10.80 Comm | 0.040693 | 0.040693 | 0.040693 | 0.0 | 3.68 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1049 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 346 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2310 -389.44664 -389.44664 162.63568 -281.69315 -282.40783 1052.008 -389.44664 0 2400 -389.47162 -389.47162 -11.841036 -43.555375 43.52325 -35.490982 -389.47162 0 2500 -389.47429 -389.47429 -6.2354153 -3.97385 -8.7477726 -5.9846234 -389.47429 0 2600 -389.47438 -389.47438 3.840348 2.6875448 1.9372916 6.8962075 -389.47438 0 2700 -389.47439 -389.47439 -1.7066966 -3.5819785 -2.0043806 0.46626948 -389.47439 0 2800 -389.47439 -389.47439 -0.30690708 -0.088486619 -0.27305044 -0.55918419 -389.47439 0 2900 -389.47439 -389.47439 -0.12122955 -0.15741132 -0.11943057 -0.086846762 -389.47439 0 3000 -389.47439 -389.47439 -0.31605109 -0.24778108 -0.27601467 -0.42435753 -389.47439 0 3100 -389.47439 -389.47439 -0.0036246631 -0.014978359 0.007503787 -0.0033994176 -389.47439 0 3200 -389.47439 -389.47439 -0.050452374 -0.056484034 -0.049468001 -0.045405086 -389.47439 0 3246 -389.47439 -389.47439 0.010213082 0.0054292564 0.010355779 0.01485421 -389.47439 0 Loop time of 0.667456 on 1 procs for 936 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 = -389.446639672 -389.474390435 -389.474390435 Force two-norm initial, final = 1.34312 2.25513e-05 Force max component initial, final = 1.2488 1.7599e-05 Final line search alpha, max atom move = 1 1.7599e-05 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53605 | 0.53605 | 0.53605 | 0.0 | 80.31 Neigh | 0.044171 | 0.044171 | 0.044171 | 0.0 | 6.62 Comm | 0.02304 | 0.02304 | 0.02304 | 0.0 | 3.45 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.12 Other | | 0.06322 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 126 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3246 -389.3553 -389.3553 -456.54328 -450.57288 -212.33112 -706.72584 -389.3553 0 3300 -389.36376 -389.36376 -13.267856 -10.922303 -18.846003 -10.035261 -389.36376 0 3400 -389.36398 -389.36398 -4.7067568 -5.9817927 -5.4107602 -2.7277175 -389.36398 0 3500 -389.36398 -389.36398 -0.97004541 -0.40715838 -1.0962737 -1.4067041 -389.36398 0 3600 -389.36398 -389.36398 -0.22833697 -0.51783629 -0.19612904 0.028954404 -389.36398 0 3700 -389.36398 -389.36398 -0.017862719 -0.12540849 0.099564229 -0.027743898 -389.36398 0 3800 -389.36398 -389.36398 -0.0032234803 -0.0015388651 -0.0075858165 -0.00054575941 -389.36398 0 3822 -389.36398 -389.36398 -0.0046935536 -0.00015361325 -0.016700822 0.0027737749 -389.36398 0 Loop time of 0.392708 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355299849 -389.363984776 -389.363984776 Force two-norm initial, final = 1.0589 2.61626e-05 Force max component initial, final = 0.840392 1.98406e-05 Final line search alpha, max atom move = 1 1.98406e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32133 | 0.32133 | 0.32133 | 0.0 | 81.83 Neigh | 0.020554 | 0.020554 | 0.020554 | 0.0 | 5.23 Comm | 0.013168 | 0.013168 | 0.013168 | 0.0 | 3.35 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.14 Other | | 0.03698 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3822 -389.36382 -389.36382 -8.3871306 -15.909173 -1.0121861 -8.2400325 -389.36382 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 3822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3822 -389.36382 -389.36382 -8.3871306 -15.909173 -1.0121861 -8.2400325 -389.36382 0 3900 -389.36382 -389.36382 -0.016524945 0.21431169 0.086233195 -0.35011972 -389.36382 0 4000 -389.36382 -389.36382 0.0015991358 -9.4372094e-05 0.001658679 0.0032331006 -389.36382 0 4100 -389.36382 -389.36382 -0.00090762032 0.0016827999 -0.0014141102 -0.0029915506 -389.36382 0 4179 -389.36382 -389.36382 -6.4905065e-06 -6.3890934e-06 -7.5465426e-06 -5.5358836e-06 -389.36382 0 Loop time of 0.245635 on 1 procs for 357 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 = -389.363823571 -389.363824614 -389.363824614 Force two-norm initial, final = 0.0214126 9.10322e-08 Force max component initial, final = 0.0189052 2.18815e-08 Final line search alpha, max atom move = 0.5 1.09407e-08 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21255 | 0.21255 | 0.21255 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075946 | 0.0075946 | 0.0075946 | 0.0 | 3.09 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.14 Other | | 0.0251 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4179 -389.36375 -389.36375 -16.186097 -33.976363 -2.2397222 -12.342206 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 4179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4179 -389.36375 -389.36375 -16.186097 -33.976363 -2.2397222 -12.342206 -389.36375 0 4200 -389.36375 -389.36375 -0.041710182 -0.28193129 0.13081961 0.025981135 -389.36375 0 4300 -389.36375 -389.36375 -0.003458688 -0.00085005763 -0.0046837197 -0.0048422867 -389.36375 0 4318 -389.36375 -389.36375 -0.085757705 -0.17048024 -0.047881798 -0.038911081 -389.36375 0 Loop time of 0.091773 on 1 procs for 139 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363748608 -389.363751103 -389.363751103 Force two-norm initial, final = 0.0431624 0.000216659 Force max component initial, final = 0.0403741 0.000202583 Final line search alpha, max atom move = 1 0.000202583 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078996 | 0.078996 | 0.078996 | 0.0 | 86.08 Neigh | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.67 Comm | 0.0028148 | 0.0028148 | 0.0028148 | 0.0 | 3.07 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.04 Modify | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.13 Other | | 0.00919 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4318 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4318 -389.36377 -389.36377 -15.06019 -31.819266 -1.7510299 -11.610273 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 4318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4318 -389.36377 -389.36377 -15.06019 -31.819266 -1.7510299 -11.610273 -389.36377 0 4400 -389.36377 -389.36377 0.58064464 0.77439183 0.73484342 0.23269865 -389.36377 0 4500 -389.36377 -389.36377 0.34196356 0.39911621 0.36731456 0.2594599 -389.36377 0 4600 -389.36377 -389.36377 0.020903924 0.12874187 -0.049726384 -0.016303711 -389.36377 0 4700 -389.36377 -389.36377 -0.00058844323 -0.024488069 0.0038756514 0.018847088 -389.36377 0 4800 -389.36377 -389.36377 0.00069123817 0.00061598942 1.6490409e-05 0.0014412347 -389.36377 0 4900 -389.36377 -389.36377 -6.6789367e-06 1.8380617e-05 -0.00010916775 7.0750327e-05 -389.36377 0 5000 -389.36377 -389.36377 -0.00033692385 -0.00032026986 -0.00029221899 -0.00039828269 -389.36377 0 5100 -389.36377 -389.36377 6.3142749e-07 5.8344056e-07 1.2740133e-06 3.6828603e-08 -389.36377 0 5194 -389.36377 -389.36377 8.0520208e-09 1.3720767e-08 1.7499316e-08 -7.0640199e-09 -389.36377 0 Loop time of 0.600834 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363768579 -389.363770798 -389.363770798 Force two-norm initial, final = 0.0404199 2.85286e-11 Force max component initial, final = 0.0378098 2.07929e-11 Final line search alpha, max atom move = 1 2.07929e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5187 | 0.5187 | 0.5187 | 0.0 | 86.33 Neigh | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.15 Comm | 0.018545 | 0.018545 | 0.018545 | 0.0 | 3.09 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.13 Other | | 0.06172 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5194 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5194 -389.36375 -389.36375 7.3300768 15.511023 0.78422216 5.6949854 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 5194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5194 -389.36375 -389.36375 7.3300768 15.511023 0.78422216 5.6949854 -389.36375 0 5200 -389.36375 -389.36375 -0.14457757 0.032999368 -0.24548075 -0.22125132 -389.36375 0 5300 -389.36375 -389.36375 -0.0011876092 0.0001942461 0.00050761545 -0.0042646891 -389.36375 0 5400 -389.36375 -389.36375 -0.0085679352 -0.0084665254 -0.0084477767 -0.0087895036 -389.36375 0 5500 -389.36375 -389.36375 9.40742e-06 -0.00021603267 0.00019440176 4.9853168e-05 -389.36375 0 5600 -389.36375 -389.36375 6.5120675e-06 -5.5305244e-05 4.6222738e-05 2.8618709e-05 -389.36375 0 5700 -389.36375 -389.36375 1.3231554e-08 2.181527e-08 1.3423937e-08 4.4554567e-09 -389.36375 0 5753 -389.36375 -389.36375 -1.4027897e-09 -5.413836e-09 3.9053555e-09 -2.6998886e-09 -389.36375 0 Loop time of 0.378662 on 1 procs for 559 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363748922 -389.36374946 -389.36374946 Force two-norm initial, final = 0.0197151 1.23759e-11 Force max component initial, final = 0.0184307 6.43288e-12 Final line search alpha, max atom move = 1 6.43288e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32787 | 0.32787 | 0.32787 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011686 | 0.011686 | 0.011686 | 0.0 | 3.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.13 Other | | 0.03849 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5753 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5753 -389.36375 -389.36375 7.6323147 16.091423 0.91798466 5.8875363 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 5753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5753 -389.36375 -389.36375 7.6323147 16.091423 0.91798466 5.8875363 -389.36375 0 5800 -389.36375 -389.36375 0.17537424 0.30925988 0.034651913 0.18221094 -389.36375 0 5900 -389.36375 -389.36375 0.010204589 0.0092054547 0.0156988 0.0057095131 -389.36375 0 6000 -389.36375 -389.36375 0.00061277411 0.00068121427 0.00051076289 0.00064634517 -389.36375 0 6014 -389.36375 -389.36375 0.00012682367 0.00012828999 0.00014064213 0.00011153888 -389.36375 0 Loop time of 0.174008 on 1 procs for 261 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 = -389.363750533 -389.363751104 -389.363751104 Force two-norm initial, final = 0.0204501 3.22669e-07 Force max component initial, final = 0.0191206 1.67122e-07 Final line search alpha, max atom move = 1 1.67122e-07 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15085 | 0.15085 | 0.15085 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054104 | 0.0054104 | 0.0054104 | 0.0 | 3.11 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.13 Other | | 0.01747 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6014 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6014 -389.36375 -389.36375 -3.8554709 -8.1241803 -0.47576224 -2.9664701 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 6014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6014 -389.36375 -389.36375 -3.8554709 -8.1241803 -0.47576224 -2.9664701 -389.36375 0 6100 -389.36375 -389.36375 -0.033538977 -0.038944832 0.20461327 -0.26628537 -389.36375 0 6200 -389.36375 -389.36375 0.015936279 0.02363578 -0.0031304302 0.027303488 -389.36375 0 6300 -389.36375 -389.36375 0.010699096 0.0083379917 0.012782994 0.010976302 -389.36375 0 6400 -389.36375 -389.36375 -4.956587e-05 -0.0002307803 0.00025559001 -0.00017350732 -389.36375 0 6457 -389.36375 -389.36375 6.7918369e-05 7.3233566e-05 7.3160525e-05 5.7361016e-05 -389.36375 0 Loop time of 0.313345 on 1 procs for 443 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 = -389.363747245 -389.36374739 -389.36374739 Force two-norm initial, final = 0.010323 1.48265e-07 Force max component initial, final = 0.00965369 8.70211e-08 Final line search alpha, max atom move = 1 8.70211e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27024 | 0.27024 | 0.27024 | 0.0 | 86.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097754 | 0.0097754 | 0.0097754 | 0.0 | 3.12 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.13 Other | | 0.03285 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6457 -389.36375 -389.36375 -3.7798595 -7.9788914 -0.44234584 -2.9183414 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 6457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6457 -389.36375 -389.36375 -3.7798595 -7.9788914 -0.44234584 -2.9183414 -389.36375 0 6500 -389.36375 -389.36375 -0.0023279943 0.00015410823 -0.0026867298 -0.0044513614 -389.36375 0 6600 -389.36375 -389.36375 -0.0074552718 -0.011801693 -0.0074153514 -0.0031487707 -389.36375 0 6700 -389.36375 -389.36375 -6.3809466e-05 0.00010007837 -0.00020535201 -8.6154754e-05 -389.36375 0 6710 -389.36375 -389.36375 -9.0863296e-07 -3.0212906e-06 -4.7914743e-07 7.7453911e-07 -389.36375 0 Loop time of 0.182527 on 1 procs for 253 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363749319 -389.36374946 -389.36374946 Force two-norm initial, final = 0.010139 2.80514e-08 Force max component initial, final = 0.00948098 6.80493e-09 Final line search alpha, max atom move = 1 6.80493e-09 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15759 | 0.15759 | 0.15759 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056853 | 0.0056853 | 0.0056853 | 0.0 | 3.11 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.13 Other | | 0.01895 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6710 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6710 -389.36375 -389.36375 1.8801204 3.9698577 0.21699038 1.4535131 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 6710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6710 -389.36375 -389.36375 1.8801204 3.9698577 0.21699038 1.4535131 -389.36375 0 6800 -389.36375 -389.36375 -0.0040645644 -0.0062345354 0.010569976 -0.016529134 -389.36375 0 6900 -389.36375 -389.36375 -0.00070007047 -0.0010906384 0.00042296879 -0.0014325418 -389.36375 0 7000 -389.36375 -389.36375 -0.00097886955 -0.0006638152 -0.0017399863 -0.00053280718 -389.36375 0 7083 -389.36375 -389.36375 -8.1533049e-07 6.1891095e-07 -9.7675477e-07 -2.0881476e-06 -389.36375 0 Loop time of 0.257025 on 1 procs for 373 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747669 -389.363747704 -389.363747704 Force two-norm initial, final = 0.00504504 1.42796e-07 Force max component initial, final = 0.00471718 3.51486e-08 Final line search alpha, max atom move = 1 3.51486e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22219 | 0.22219 | 0.22219 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079291 | 0.0079291 | 0.0079291 | 0.0 | 3.08 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.12 Other | | 0.02652 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7083 -389.36375 -389.36375 1.8990291 4.0061755 0.22535654 1.4655553 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 7083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7083 -389.36375 -389.36375 1.8990291 4.0061755 0.22535654 1.4655553 -389.36375 0 7100 -389.36375 -389.36375 -0.0025021732 -0.018811289 0.015352016 -0.0040472464 -389.36375 0 7200 -389.36375 -389.36375 0.0067780225 0.0048404685 0.0040087626 0.011484836 -389.36375 0 7207 -389.36375 -389.36375 -0.0007960529 0.0067443073 -0.0094418937 0.00030942776 -389.36375 0 Loop time of 0.0928991 on 1 procs for 124 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 = -389.363747354 -389.36374739 -389.36374739 Force two-norm initial, final = 0.00509105 1.38415e-05 Force max component initial, final = 0.00476035 1.12194e-05 Final line search alpha, max atom move = 1 1.12194e-05 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080037 | 0.080037 | 0.080037 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028224 | 0.0028224 | 0.0028224 | 0.0 | 3.04 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.04 Modify | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.14 Other | | 0.009873 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7207 -389.36375 -389.36375 1.9171404 4.0492374 0.22428154 1.4779024 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 7207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7207 -389.36375 -389.36375 1.9171404 4.0492374 0.22428154 1.4779024 -389.36375 0 7300 -389.36375 -389.36375 0.025076674 0.024756308 0.022475777 0.027997937 -389.36375 0 7400 -389.36375 -389.36375 4.7731734e-05 5.3145694e-05 -2.3746746e-05 0.00011379626 -389.36375 0 7500 -389.36375 -389.36375 -2.401566e-06 -2.5303127e-06 -1.7800145e-06 -2.8943709e-06 -389.36375 0 7600 -389.36375 -389.36375 6.1234249e-09 2.8584627e-09 -1.2146694e-09 1.6726482e-08 -389.36375 0 7700 -389.36375 -389.36375 1.0843022e-08 -1.3539942e-08 3.7318722e-08 8.7502879e-09 -389.36375 0 7730 -389.36375 -389.36375 -8.4715874e-09 -9.3285271e-09 -1.1434645e-08 -4.6515903e-09 -389.36375 0 Loop time of 0.344196 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363748485 -389.363748521 -389.363748521 Force two-norm initial, final = 0.00514405 2.04348e-11 Force max component initial, final = 0.00481154 1.35874e-11 Final line search alpha, max atom move = 1 1.35874e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29847 | 0.29847 | 0.29847 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010608 | 0.010608 | 0.010608 | 0.0 | 3.08 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.13 Other | | 0.03457 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7730 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7730 -389.36375 -389.36375 -0.96143367 -2.0261604 -0.11791869 -0.74022192 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 7730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7730 -389.36375 -389.36375 -0.96143367 -2.0261604 -0.11791869 -0.74022192 -389.36375 0 7800 -389.36375 -389.36375 -0.089557198 -0.05993728 -0.062264356 -0.14646996 -389.36375 0 7900 -389.36375 -389.36375 -0.0015749466 -0.0022928583 -0.00096334289 -0.0014686385 -389.36375 0 8000 -389.36375 -389.36375 -0.00011714654 0.00022360578 -0.00038560267 -0.00018944273 -389.36375 0 8100 -389.36375 -389.36375 7.1193196e-06 7.3327174e-06 7.4850803e-06 6.5401612e-06 -389.36375 0 8200 -389.36375 -389.36375 6.399056e-09 5.6022419e-08 -3.225672e-08 -4.5685308e-09 -389.36375 0 8297 -389.36375 -389.36375 -5.9841935e-09 -5.7717919e-09 -5.8850439e-09 -6.2957448e-09 -389.36375 0 Loop time of 0.389583 on 1 procs for 567 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 = -389.363747765 -389.363747774 -389.363747774 Force two-norm initial, final = 0.00257467 1.29994e-11 Force max component initial, final = 0.00240761 7.48099e-12 Final line search alpha, max atom move = 1 7.48099e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33673 | 0.33673 | 0.33673 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012046 | 0.012046 | 0.012046 | 0.0 | 3.09 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.13 Other | | 0.04022 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8297 -389.36375 -389.36375 -0.95670603 -2.0170785 -0.11582664 -0.73721298 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 8297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8297 -389.36375 -389.36375 -0.95670603 -2.0170785 -0.11582664 -0.73721298 -389.36375 0 8300 -389.36375 -389.36375 0.35935037 0.50538869 0.23946474 0.33319769 -389.36375 0 8400 -389.36375 -389.36375 0.0043087959 0.0063712135 0.0031231336 0.0034320405 -389.36375 0 8500 -389.36375 -389.36375 0.00045270278 0.0005904202 0.00032873994 0.0004389482 -389.36375 0 8504 -389.36375 -389.36375 0.00039333336 0.0004646949 0.00037456176 0.00034074341 -389.36375 0 Loop time of 0.149702 on 1 procs for 207 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747381 -389.36374739 -389.36374739 Force two-norm initial, final = 0.00256316 1.04062e-06 Force max component initial, final = 0.00239681 5.52179e-07 Final line search alpha, max atom move = 1 5.52179e-07 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12936 | 0.12936 | 0.12936 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046179 | 0.0046179 | 0.0046179 | 0.0 | 3.08 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.05 Modify | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.13 Other | | 0.01546 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8504 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8504 -389.36375 -389.36375 -0.9515846 -2.007532 -0.11336001 -0.73386181 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 8504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8504 -389.36375 -389.36375 -0.9515846 -2.007532 -0.11336001 -0.73386181 -389.36375 0 8600 -389.36375 -389.36375 -0.0040599134 -0.0021740527 -0.0059602886 -0.004045399 -389.36375 0 8700 -389.36375 -389.36375 -0.00060011829 -0.00086554575 -0.00033304378 -0.00060176533 -389.36375 0 8800 -389.36375 -389.36375 -0.00017312962 -0.00027550746 -4.3971964e-05 -0.00019990943 -389.36375 0 8900 -389.36375 -389.36375 -4.5091795e-07 4.9103014e-06 3.7652049e-08 -6.3007073e-06 -389.36375 0 9000 -389.36375 -389.36375 -2.2535312e-08 1.7985536e-08 9.1870328e-09 -9.4778506e-08 -389.36375 0 9061 -389.36375 -389.36375 -1.5502091e-10 -5.1965096e-09 6.679992e-10 4.0634477e-09 -389.36375 0 Loop time of 0.36847 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747358 -389.363747367 -389.363747367 Force two-norm initial, final = 0.00255096 8.47571e-12 Force max component initial, final = 0.00238547 6.1748e-12 Final line search alpha, max atom move = 1 6.1748e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31942 | 0.31942 | 0.31942 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01127 | 0.01127 | 0.01127 | 0.0 | 3.06 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.13 Other | | 0.03721 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9061 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9061 -389.36375 -389.36375 -0.94724942 -1.9989148 -0.11164236 -0.73119105 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 9061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9061 -389.36375 -389.36375 -0.94724942 -1.9989148 -0.11164236 -0.73119105 -389.36375 0 9100 -389.36375 -389.36375 0.040466357 -0.067338769 0.19131357 -0.0025757345 -389.36375 0 9200 -389.36375 -389.36375 0.0011578185 -0.00083314842 0.0062261782 -0.0019195743 -389.36375 0 9300 -389.36375 -389.36375 3.769374e-05 7.2948007e-06 0.00016904677 -6.3260354e-05 -389.36375 0 9400 -389.36375 -389.36375 2.5953648e-06 1.920735e-06 1.8314101e-06 4.0339492e-06 -389.36375 0 9500 -389.36375 -389.36375 -2.4464975e-09 1.6798069e-08 2.6496334e-08 -5.0633896e-08 -389.36375 0 9506 -389.36375 -389.36375 -1.5280584e-09 1.0719002e-09 4.5700959e-09 -1.0226171e-08 -389.36375 0 Loop time of 0.29713 on 1 procs for 445 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747695 -389.363747704 -389.363747704 Force two-norm initial, final = 0.00254015 1.00227e-10 Force max component initial, final = 0.00237522 2.09556e-11 Final line search alpha, max atom move = 1 2.09556e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25745 | 0.25745 | 0.25745 | 0.0 | 86.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009109 | 0.009109 | 0.009109 | 0.0 | 3.07 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.15 Other | | 0.03006 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9506 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9506 -389.36375 -389.36375 0.47300926 0.9982306 0.055557382 0.36523981 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 9506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9506 -389.36375 -389.36375 0.47300926 0.9982306 0.055557382 0.36523981 -389.36375 0 9600 -389.36375 -389.36375 -0.00064226116 -0.00052850942 -0.00078032476 -0.00061794931 -389.36375 0 9700 -389.36375 -389.36375 -1.2642867e-06 -5.0872497e-06 1.7894344e-06 -4.9504468e-07 -389.36375 0 9768 -389.36375 -389.36375 -1.030105e-05 -1.2098737e-05 -9.4134986e-06 -9.3909149e-06 -389.36375 0 Loop time of 0.177311 on 1 procs for 262 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 = -389.363747488 -389.36374749 -389.36374749 Force two-norm initial, final = 0.00126854 2.13894e-08 Force max component initial, final = 0.00118615 1.43764e-08 Final line search alpha, max atom move = 1 1.43764e-08 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15346 | 0.15346 | 0.15346 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054846 | 0.0054846 | 0.0054846 | 0.0 | 3.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.13 Other | | 0.01811 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9768 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9768 -389.36375 -389.36375 0.47418093 1.0004886 0.056070946 0.3659833 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 9768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9768 -389.36375 -389.36375 0.47418093 1.0004886 0.056070946 0.3659833 -389.36375 0 9800 -389.36375 -389.36375 -0.0087135628 -0.013833898 -0.0063307709 -0.0059760193 -389.36375 0 9900 -389.36375 -389.36375 -0.00030259305 -0.00039839127 -0.00030411946 -0.00020526842 -389.36375 0 10000 -389.36375 -389.36375 -6.3832574e-05 -3.3148851e-05 -7.9744043e-05 -7.8604826e-05 -389.36375 0 10100 -389.36375 -389.36375 -8.5923193e-07 -8.5918602e-07 -8.9820511e-07 -8.2030467e-07 -389.36375 0 10200 -389.36375 -389.36375 4.1211202e-09 9.8713974e-09 -3.3963594e-09 5.8883225e-09 -389.36375 0 Loop time of 0.30247 on 1 procs for 432 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747364 -389.363747367 -389.363747367 Force two-norm initial, final = 0.0012714 3.95743e-11 Force max component initial, final = 0.00118884 1.17297e-11 Final line search alpha, max atom move = 1 1.17297e-11 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26148 | 0.26148 | 0.26148 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092821 | 0.0092821 | 0.0092821 | 0.0 | 3.07 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.13 Other | | 0.03122 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10200 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10200 -389.36375 -389.36375 0.47537318 1.0027708 0.056603323 0.36674543 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 10200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10200 -389.36375 -389.36375 0.47537318 1.0027708 0.056603323 0.36674543 -389.36375 0 10300 -389.36375 -389.36375 0.00013712802 -0.0012166644 -0.00067988808 0.0023079366 -389.36375 0 10391 -389.36375 -389.36375 4.4196702e-05 8.1899709e-05 4.4471855e-05 6.2185438e-06 -389.36375 0 Loop time of 0.139188 on 1 procs for 191 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747331 -389.363747333 -389.363747333 Force two-norm initial, final = 0.00127429 1.38046e-07 Force max component initial, final = 0.00119155 9.73178e-08 Final line search alpha, max atom move = 1 9.73178e-08 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12005 | 0.12005 | 0.12005 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042701 | 0.0042701 | 0.0042701 | 0.0 | 3.07 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.13 Other | | 0.01467 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10391 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10391 -389.36375 -389.36375 0.47659928 1.0051228 0.057170754 0.36750425 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 10391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10391 -389.36375 -389.36375 0.47659928 1.0051228 0.057170754 0.36750425 -389.36375 0 10400 -389.36375 -389.36375 -0.066042065 -0.033490172 -0.10107089 -0.063565134 -389.36375 0 10500 -389.36375 -389.36375 -7.3367637e-05 -0.00022193682 4.5919074e-05 -4.4085167e-05 -389.36375 0 10600 -389.36375 -389.36375 3.4689998e-06 4.3892029e-06 3.363957e-06 2.6538396e-06 -389.36375 0 10700 -389.36375 -389.36375 -3.4258694e-07 -2.3292841e-07 -2.9512543e-07 -4.9970699e-07 -389.36375 0 10800 -389.36375 -389.36375 1.1887907e-09 -2.9462433e-08 -2.6490241e-08 5.9519046e-08 -389.36375 0 10900 -389.36375 -389.36375 -5.115185e-09 -1.5162637e-08 -1.1362624e-08 1.1179706e-08 -389.36375 0 10967 -389.36375 -389.36375 1.2425982e-08 1.0413817e-08 -1.4502645e-09 2.8314395e-08 -389.36375 0 Loop time of 0.380965 on 1 procs for 576 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747388 -389.36374739 -389.36374739 Force two-norm initial, final = 0.00127726 3.78532e-11 Force max component initial, final = 0.00119434 3.36448e-11 Final line search alpha, max atom move = 1 3.36448e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33033 | 0.33033 | 0.33033 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011601 | 0.011601 | 0.011601 | 0.0 | 3.05 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.13 Other | | 0.03844 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10967 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10967 -389.36375 -389.36375 -0.23843151 -0.50282739 -0.028629147 -0.18383798 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 10967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10967 -389.36375 -389.36375 -0.23843151 -0.50282739 -0.028629147 -0.18383798 -389.36375 0 11000 -389.36375 -389.36375 0.00043099163 -0.0015406777 -7.8184603e-05 0.0029118372 -389.36375 0 11100 -389.36375 -389.36375 7.7333974e-05 3.6723304e-05 0.0010985502 -0.00090327156 -389.36375 0 11139 -389.36375 -389.36375 -6.8646136e-05 -0.00017280841 -0.00019099485 0.00015786486 -389.36375 0 Loop time of 0.121179 on 1 procs for 172 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 = -389.36374735 -389.36374735 -389.36374735 Force two-norm initial, final = 0.000638968 3.59969e-07 Force max component initial, final = 0.000597489 2.26951e-07 Final line search alpha, max atom move = 1 2.26951e-07 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10461 | 0.10461 | 0.10461 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037131 | 0.0037131 | 0.0037131 | 0.0 | 3.06 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.18 Other | | 0.01259 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11139 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11139 -389.36375 -389.36375 -0.23820467 -0.50243262 -0.028689393 -0.18349201 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 11139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11139 -389.36375 -389.36375 -0.23820467 -0.50243262 -0.028689393 -0.18349201 -389.36375 0 11145 -389.36375 -389.36375 -0.022743291 -0.023386732 -0.020941909 -0.023901231 -389.36375 0 Loop time of 0.00578713 on 1 procs for 6 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747332 -389.363747333 -389.363747333 Force two-norm initial, final = 0.000638389 5.14341e-05 Force max component initial, final = 0.000597019 2.84008e-05 Final line search alpha, max atom move = 1 2.84008e-05 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0049512 | 0.0049512 | 0.0049512 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.16 Other | | 0.0006342 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11145 -389.36375 -389.36375 -0.26058524 -0.52508414 -0.049310039 -0.20736154 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 11145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11145 -389.36375 -389.36375 -0.26058524 -0.52508414 -0.049310039 -0.20736154 -389.36375 0 11200 -389.36375 -389.36375 0.0035263475 0.0024979084 0.013829317 -0.0057481823 -389.36375 0 11300 -389.36375 -389.36375 8.0270693e-06 -4.6832814e-06 1.14263e-05 1.733819e-05 -389.36375 0 11400 -389.36375 -389.36375 6.4765167e-06 4.0569218e-06 1.017661e-05 5.196018e-06 -389.36375 0 11494 -389.36375 -389.36375 -4.6570154e-08 -4.3878679e-08 -4.8208976e-08 -4.7622807e-08 -389.36375 0 Loop time of 0.233298 on 1 procs for 349 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 = -389.363747337 -389.363747338 -389.363747338 Force two-norm initial, final = 0.000675467 1.13571e-10 Force max component initial, final = 0.000623935 5.72846e-11 Final line search alpha, max atom move = 1 5.72846e-11 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20267 | 0.20267 | 0.20267 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071473 | 0.0071473 | 0.0071473 | 0.0 | 3.06 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.13 Other | | 0.0231 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11494 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11494 -389.36375 -389.36375 0.11888173 0.25076936 0.01416728 0.091708557 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 11494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11494 -389.36375 -389.36375 0.11888173 0.25076936 0.01416728 0.091708557 -389.36375 0 11500 -389.36375 -389.36375 0.041626031 0.046233357 0.047824192 0.030820543 -389.36375 0 11590 -389.36375 -389.36375 -2.2987061e-05 0.00017241024 0.00015718474 -0.00039855617 -389.36375 0 Loop time of 0.0626311 on 1 procs for 96 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747333 -389.363747333 -389.363747333 Force two-norm initial, final = 0.000318669 5.68506e-07 Force max component initial, final = 0.000297978 4.73587e-07 Final line search alpha, max atom move = 1 4.73587e-07 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054477 | 0.054477 | 0.054477 | 0.0 | 86.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 3.00 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.02 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.11 Other | | 0.00619 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11590 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11590 -389.36375 -389.36375 0.11893266 0.25108369 0.014357199 0.091357095 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 11590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11590 -389.36375 -389.36375 0.11893266 0.25108369 0.014357199 0.091357095 -389.36375 0 11600 -389.36375 -389.36375 -0.0013975173 0.033599776 -0.016802185 -0.020990143 -389.36375 0 11700 -389.36375 -389.36375 -9.9555999e-08 -5.0822786e-05 1.1382583e-05 3.9141534e-05 -389.36375 0 11800 -389.36375 -389.36375 1.508086e-06 1.7499085e-06 1.5933737e-06 1.1809758e-06 -389.36375 0 11900 -389.36375 -389.36375 4.4775703e-07 6.4078346e-07 3.3304184e-07 3.6944579e-07 -389.36375 0 12000 -389.36375 -389.36375 -9.6887082e-09 -2.6145972e-08 -7.2791482e-09 4.3589959e-09 -389.36375 0 12090 -389.36375 -389.36375 -1.3496151e-09 -1.9860918e-10 -1.9526311e-09 -1.897605e-09 -389.36375 0 Loop time of 0.344833 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747333 -389.363747333 -389.363747333 Force two-norm initial, final = 0.000318891 4.16621e-12 Force max component initial, final = 0.000298352 2.32023e-12 Final line search alpha, max atom move = 1 2.32023e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29822 | 0.29822 | 0.29822 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010567 | 0.010567 | 0.010567 | 0.0 | 3.06 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.13 Other | | 0.0355 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:08 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 ***********************************************************